LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.84092 4.84092 4.84092 Created orthogonal box = (0 0 0) to (5.92889 3.42304 162.104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.90518 6.84609 8.38471 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 = 14.5439 ghost atom cutoff = 14.5439 binsize = 7.27195, bins = 1 1 23 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -125.68041 -125.68041 5506.3529 -434.5956 -434.5956 17388.25 -125.68041 0 100 -127.62068 -127.62068 -4.7268081 -85.067737 126.3221 -55.434787 -127.62068 0 200 -127.62931 -127.62931 24.251801 -23.329146 59.293056 36.791492 -127.62931 0 300 -127.63422 -127.63422 -18.410204 -13.979256 -14.513688 -26.737667 -127.63422 0 400 -127.63484 -127.63484 1.4568228 12.265752 -6.2467703 -1.6485132 -127.63484 0 500 -127.63486 -127.63486 -0.74758316 -4.7443061 0.37630968 2.1252469 -127.63486 0 600 -127.63487 -127.63487 -0.63641086 0.34661632 -1.8442067 -0.41164218 -127.63487 0 700 -127.81821 -127.81821 1224.7123 2126.7361 640.38034 907.02058 -127.81821 0 800 -127.96911 -127.96911 -149.51926 -259.45834 10.614355 -199.7138 -127.96911 0 900 -128.03871 -128.03871 82.409871 -63.125413 200.05489 110.30014 -128.03871 0 1000 -128.07074 -128.07074 26.655605 -72.859366 3.6560282 149.17015 -128.07074 0 1100 -128.08296 -128.08296 12.382609 -83.784262 18.286849 102.64524 -128.08296 0 1200 -128.08655 -128.08655 81.685583 244.94002 -57.54127 57.657996 -128.08655 0 1300 -128.09518 -128.09518 -214.2549 -376.2155 -122.26098 -144.28822 -128.09518 0 1400 -128.09771 -128.09771 -29.005861 8.211165 -71.253637 -23.975111 -128.09771 0 1500 -128.0987 -128.0987 9.7549379 31.947169 -22.46909 19.786734 -128.0987 0 1600 -128.09898 -128.09898 0.77889138 -3.3347102 0.81793736 4.853447 -128.09898 0 1700 -128.09912 -128.09912 2.5356287 1.4898221 4.6356416 1.4814224 -128.09912 0 1800 -128.09916 -128.09916 8.7008254 12.331477 15.761431 -1.990432 -128.09916 0 1900 -128.09923 -128.09923 12.729743 23.056075 16.639365 -1.5062118 -128.09923 0 2000 -128.09933 -128.09933 5.8514196 -20.405266 8.1967804 29.762744 -128.09933 0 2100 -128.09937 -128.09937 1.6787698 1.2921624 5.4081141 -1.663967 -128.09937 0 2200 -128.09938 -128.09938 0.277262 0.53913691 -0.14503043 0.43767952 -128.09938 0 2300 -128.09938 -128.09938 0.46261324 0.49175109 0.42930643 0.46678218 -128.09938 0 2400 -128.09938 -128.09938 -0.14190605 0.099174454 -0.26800461 -0.25688799 -128.09938 0 2500 -128.09938 -128.09938 0.036596734 0.011304073 0.0779019 0.020584231 -128.09938 0 2600 -128.09938 -128.09938 0.095201777 0.052592954 0.25165287 -0.018640489 -128.09938 0 2700 -128.09938 -128.09938 0.023884497 0.036986887 0.0091728006 0.025493802 -128.09938 0 2800 -128.09938 -128.09938 0.010642193 0.015345974 0.020416826 -0.003836222 -128.09938 0 2900 -128.09938 -128.09938 -0.010333829 -0.0075484148 -0.016536003 -0.0069170693 -128.09938 0 3000 -128.09938 -128.09938 -0.0025299114 -0.0025705864 -0.0023962632 -0.0026228847 -128.09938 0 3100 -128.09938 -128.09938 -0.00072471128 -0.0012155224 -0.00029476907 -0.00066384239 -128.09938 0 3200 -128.09938 -128.09938 -0.00011256279 -0.0013725767 -0.00065993127 0.0016948196 -128.09938 0 3300 -128.09938 -128.09938 2.3327513e-07 -1.2325587e-05 -8.7261915e-06 2.1751604e-05 -128.09938 0 3400 -128.09938 -128.09938 2.4939117e-06 2.8960039e-06 2.4274719e-06 2.1582593e-06 -128.09938 0 3500 -128.09938 -128.09938 -1.3001338e-08 -1.3597904e-07 1.0925894e-07 -1.2283908e-08 -128.09938 0 3533 -128.09938 -128.09938 1.6828904e-09 -3.9755486e-08 -1.5690656e-08 6.0494813e-08 -128.09938 0 Loop time of 8.60248 on 1 procs for 3533 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 = -125.680414404 -128.099377999 -128.099377999 Force two-norm initial, final = 37.9388 1.71813e-10 Force max component initial, final = 35.7048 1.2422e-10 Final line search alpha, max atom move = 1 1.2422e-10 Iterations, force evaluations = 3533 7061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7918 | 5.7918 | 5.7918 | 0.0 | 67.33 Neigh | 1.6853 | 1.6853 | 1.6853 | 0.0 | 19.59 Comm | 0.37111 | 0.37111 | 0.37111 | 0.0 | 4.31 Output | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.7534 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7644 ave 7644 max 7644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51158 ave 51158 max 51158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51158 Ave neighs/atom = 441.017 Neighbor list builds = 1332 Dangerous builds = 848 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3533 -125.66616 -125.66616 5478.301 1142.6452 -1965.8874 17258.145 -125.66616 0 3600 -127.55584 -127.55584 -12.74244 -2.6043864 38.476241 -74.099174 -127.55584 0 3700 -127.58932 -127.58932 -23.43475 -81.54237 -70.92991 82.168031 -127.58932 0 3800 -127.59551 -127.59551 -8.0190789 -6.5980223 -3.5206847 -13.93853 -127.59551 0 3900 -127.78736 -127.78736 232.3277 157.45741 288.46664 251.05906 -127.78736 0 4000 -128.01741 -128.01741 70.416062 -300.78515 398.02004 114.01329 -128.01741 0 4100 -128.06625 -128.06625 -0.82031253 45.11659 -62.608706 15.031178 -128.06625 0 4200 -128.09333 -128.09333 -31.490589 12.952415 21.068653 -128.49284 -128.09333 0 4300 -128.102 -128.102 4.9139424 5.0327582 8.816281 0.89278801 -128.102 0 4400 -128.11626 -128.11626 -31.622709 -51.057917 -33.514955 -10.295256 -128.11626 0 4500 -128.1208 -128.1208 12.853915 -18.629689 25.400899 31.790535 -128.1208 0 4600 -128.12331 -128.12331 39.35899 43.961332 39.496221 34.619418 -128.12331 0 4700 -128.12676 -128.12676 -14.150887 -1.1086226 -8.5692333 -32.774806 -128.12676 0 4800 -128.12799 -128.12799 -1.7395384 -1.619368 0.16025238 -3.7594995 -128.12799 0 4900 -128.1281 -128.1281 -0.60339117 -0.64587428 -0.39784836 -0.76645087 -128.1281 0 5000 -128.12819 -128.12819 -2.6753045 -2.5844164 -3.2605807 -2.1809163 -128.12819 0 5100 -128.12831 -128.12831 -0.48177617 -0.33885129 -0.66242164 -0.44405558 -128.12831 0 5200 -128.12831 -128.12831 0.07413743 -0.42048652 0.025464535 0.61743428 -128.12831 0 5300 -128.12831 -128.12831 -0.24628252 -0.12471592 -0.36410006 -0.25003157 -128.12831 0 5400 -128.12831 -128.12831 -0.38397492 -0.49564041 -0.14855247 -0.50773189 -128.12831 0 5500 -128.12831 -128.12831 -0.38889026 -0.54628373 -0.19040138 -0.42998568 -128.12831 0 5600 -128.12831 -128.12831 -0.16137154 -0.35373553 0.0025436509 -0.13292273 -128.12831 0 5700 -128.12831 -128.12831 -0.13262532 0.19445132 -0.31305265 -0.27927464 -128.12831 0 5800 -128.12831 -128.12831 -0.034122263 -0.018565166 -0.050099077 -0.033702545 -128.12831 0 5900 -128.12831 -128.12831 0.0053473923 0.024613957 -0.0020044684 -0.0065673121 -128.12831 0 5949 -128.12831 -128.12831 -0.00068629896 -0.0070523637 0.0015871196 0.0034063472 -128.12831 0 Loop time of 7.26161 on 1 procs for 2416 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 = -125.666157608 -128.128313609 -128.128313609 Force two-norm initial, final = 37.8988 1.64658e-05 Force max component initial, final = 35.4425 1.4449e-05 Final line search alpha, max atom move = 1 1.4449e-05 Iterations, force evaluations = 2416 4828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5305 | 4.5305 | 4.5305 | 0.0 | 62.39 Neigh | 1.7788 | 1.7788 | 1.7788 | 0.0 | 24.50 Comm | 0.41575 | 0.41575 | 0.41575 | 0.0 | 5.73 Output | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5358 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52034 ave 52034 max 52034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52034 Ave neighs/atom = 448.569 Neighbor list builds = 1122 Dangerous builds = 758 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5949 -128.12831 -128.12831 -0.00068629891 -0.0070523637 0.0015871197 0.0034063472 -128.12831 0 6000 -128.12831 -128.12831 1.6084619e-05 1.6062877e-05 1.4903788e-05 1.7287191e-05 -128.12831 0 6033 -128.12831 -128.12831 -5.5009857e-06 -1.4616727e-06 -9.8302935e-06 -5.2109908e-06 -128.12831 0 Loop time of 0.120892 on 1 procs for 84 steps with 116 atoms 102.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.128313609 -128.128313609 -128.128313609 Force two-norm initial, final = 1.64672e-05 2.32145e-08 Force max component initial, final = 1.44814e-05 2.01857e-08 Final line search alpha, max atom move = 1 2.01857e-08 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10423 | 0.10423 | 0.10423 | 0.0 | 86.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041258 | 0.0041258 | 0.0041258 | 0.0 | 3.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.02 Modify | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.07 Other | | 0.01242 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52033 ave 52033 max 52033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52033 Ave neighs/atom = 448.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6033 -128.11411 -128.11411 33.994763 -172.30435 184.40043 89.888206 -128.11411 0 6100 -128.11441 -128.11441 1.906932 5.2125371 3.6976311 -3.1893724 -128.11441 0 6200 -128.11442 -128.11442 -0.19603898 -0.511111 0.042390867 -0.11939682 -128.11442 0 6300 -128.11442 -128.11442 0.34058112 0.6424883 0.37355716 0.0056979129 -128.11442 0 6400 -128.11442 -128.11442 0.94311672 0.95632263 1.2305559 0.6424716 -128.11442 0 6500 -128.11442 -128.11442 0.0040050272 -0.0016617914 -0.0048086889 0.018485562 -128.11442 0 6600 -128.11442 -128.11442 1.1355567e-06 -5.9211742e-06 7.6447726e-06 1.6830716e-06 -128.11442 0 6700 -128.11442 -128.11442 1.1817921e-08 -4.0710543e-08 8.6242773e-08 -1.0078467e-08 -128.11442 0 6800 -128.11442 -128.11442 1.4801474e-08 -3.1315988e-09 3.3091353e-08 1.4444669e-08 -128.11442 0 6807 -128.11442 -128.11442 -9.215633e-09 -1.4042332e-08 -1.1596422e-08 -2.0081456e-09 -128.11442 0 Loop time of 1.63856 on 1 procs for 774 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 = -128.114106616 -128.114415672 -128.114415672 Force two-norm initial, final = 0.552095 3.79803e-11 Force max component initial, final = 0.378651 2.88447e-11 Final line search alpha, max atom move = 1 2.88447e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4024 | 1.4024 | 1.4024 | 0.0 | 85.58 Neigh | 0.034437 | 0.034437 | 0.034437 | 0.0 | 2.10 Comm | 0.07228 | 0.07228 | 0.07228 | 0.0 | 4.41 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.05 Other | | 0.1285 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 6807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6807 -128.07905 -128.07905 85.984717 -152.02131 186.03924 223.93622 -128.07905 0 6900 -128.08039 -128.08039 -1.4065951 -1.9933615 -1.7453253 -0.48109844 -128.08039 0 7000 -128.0804 -128.0804 -0.22525366 -0.48441898 0.08287558 -0.27421758 -128.0804 0 7100 -128.0804 -128.0804 -0.19011125 -0.68826302 0.21589022 -0.097960945 -128.0804 0 7200 -128.0804 -128.0804 -0.0006260132 -0.0012911053 -0.0070165583 0.006429624 -128.0804 0 7300 -128.0804 -128.0804 3.6030378e-06 1.2665282e-05 -2.6168393e-06 7.6067085e-07 -128.0804 0 7400 -128.0804 -128.0804 -2.5040174e-07 -4.509183e-07 -4.1291982e-08 -2.5899492e-07 -128.0804 0 7500 -128.0804 -128.0804 3.6083078e-09 4.8904084e-09 -6.9073889e-10 6.625254e-09 -128.0804 0 7564 -128.0804 -128.0804 3.4693602e-09 4.9878822e-09 2.7966455e-09 2.6235529e-09 -128.0804 0 Loop time of 2.44644 on 1 procs for 757 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 = -128.079052058 -128.080400427 -128.080400427 Force two-norm initial, final = 0.684369 1.3727e-11 Force max component initial, final = 0.459864 1.02471e-11 Final line search alpha, max atom move = 1 1.02471e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9757 | 1.9757 | 1.9757 | 0.0 | 80.76 Neigh | 0.13531 | 0.13531 | 0.13531 | 0.0 | 5.53 Comm | 0.096825 | 0.096825 | 0.096825 | 0.0 | 3.96 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.04 Other | | 0.2375 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 7564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7564 -128.03552 -128.03552 113.89759 -123.24222 173.26442 291.67058 -128.03552 0 7600 -128.03753 -128.03753 4.6080729 0.31735141 3.6478454 9.8590219 -128.03753 0 7700 -128.03763 -128.03763 -1.6354534 -1.1581367 -1.0066561 -2.7415673 -128.03763 0 7800 -128.03764 -128.03764 -0.089587608 -0.10878087 0.037206064 -0.19718802 -128.03764 0 7900 -128.03764 -128.03764 0.091242627 0.10192176 0.15886203 0.012944092 -128.03764 0 8000 -128.03764 -128.03764 -0.0086854761 -0.0037114583 0.00066875873 -0.023013729 -128.03764 0 8100 -128.03764 -128.03764 -0.00019692944 -0.0004628352 -0.00041438179 0.00028642867 -128.03764 0 8200 -128.03764 -128.03764 -1.9244884e-05 -2.2806163e-05 -2.8230539e-05 -6.6979512e-06 -128.03764 0 8300 -128.03764 -128.03764 -9.9880856e-09 7.8158899e-08 5.6568666e-08 -1.6469182e-07 -128.03764 0 8355 -128.03764 -128.03764 -2.0888297e-09 1.4427082e-09 6.6080539e-09 -1.4317251e-08 -128.03764 0 Loop time of 2.41464 on 1 procs for 791 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 = -128.035515106 -128.037637577 -128.037637577 Force two-norm initial, final = 0.755991 6.50557e-11 Force max component initial, final = 0.599059 2.94047e-11 Final line search alpha, max atom move = 1 2.94047e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9413 | 1.9413 | 1.9413 | 0.0 | 80.40 Neigh | 0.19415 | 0.19415 | 0.19415 | 0.0 | 8.04 Comm | 0.077803 | 0.077803 | 0.077803 | 0.0 | 3.22 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.04 Other | | 0.2003 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 8355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8355 -127.9927 -127.9927 114.20518 -101.7095 144.64444 299.68061 -127.9927 0 8400 -127.99472 -127.99472 -11.228191 -1.320625 -23.550139 -8.81381 -127.99472 0 8500 -127.99483 -127.99483 -0.46555521 -2.2231471 -0.20044326 1.0269248 -127.99483 0 8600 -127.99483 -127.99483 0.064532473 -0.1158328 0.18507026 0.12435996 -127.99483 0 8700 -127.99483 -127.99483 0.11013265 0.1250069 0.15578387 0.049607164 -127.99483 0 8800 -127.99483 -127.99483 -0.0017741629 -0.025393314 0.019486255 0.00058457035 -127.99483 0 8900 -127.99483 -127.99483 -0.0026985983 -0.0041752293 -0.0005594388 -0.0033611267 -127.99483 0 9000 -127.99483 -127.99483 -0.0020605445 -0.0017211639 -0.0021240002 -0.0023364694 -127.99483 0 9100 -127.99483 -127.99483 0.0020608282 0.0021884082 0.0020782493 0.0019158273 -127.99483 0 9200 -127.99483 -127.99483 6.7198551e-07 8.2913696e-07 5.9949344e-07 5.8732614e-07 -127.99483 0 9218 -127.99483 -127.99483 -3.9754779e-08 -4.5224838e-08 -3.0806486e-08 -4.3233012e-08 -127.99483 0 Loop time of 2.64075 on 1 procs for 863 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 = -127.992701408 -127.99483419 -127.99483419 Force two-norm initial, final = 0.73021 1.48779e-10 Force max component initial, final = 0.615651 9.2942e-11 Final line search alpha, max atom move = 1 9.2942e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0872 | 2.0872 | 2.0872 | 0.0 | 79.04 Neigh | 0.14102 | 0.14102 | 0.14102 | 0.0 | 5.34 Comm | 0.12727 | 0.12727 | 0.12727 | 0.0 | 4.82 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.04 Other | | 0.2841 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51885 ave 51885 max 51885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51885 Ave neighs/atom = 447.284 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9218 -127.95576 -127.95576 101.6902 -77.119087 122.17566 260.01404 -127.95576 0 9300 -127.95738 -127.95738 -5.0306758 -7.3250026 -5.7658234 -2.0012013 -127.95738 0 9400 -127.9574 -127.9574 -0.063779966 -0.11140833 -0.11843975 0.038508175 -127.9574 0 9500 -127.9574 -127.9574 -0.30241564 -0.85035903 0.12066606 -0.17755393 -127.9574 0 9600 -127.9574 -127.9574 0.051794561 0.16580642 0.061573716 -0.071996455 -127.9574 0 9700 -127.9574 -127.9574 0.0031670623 0.0096410848 0.011781828 -0.011921725 -127.9574 0 9800 -127.9574 -127.9574 0.00069271204 0.002297637 0.00030287956 -0.00052238044 -127.9574 0 9900 -127.9574 -127.9574 -4.7584063e-05 0.00084050806 -0.00025102011 -0.00073224013 -127.9574 0 10000 -127.9574 -127.9574 -1.290158e-08 2.8920014e-08 -1.1709818e-07 4.9473427e-08 -127.9574 0 10100 -127.9574 -127.9574 -1.6284172e-09 -5.1891863e-09 -4.1958294e-09 4.499764e-09 -127.9574 0 10146 -127.9574 -127.9574 -4.5314771e-11 1.3688925e-10 2.953936e-10 -5.6822716e-10 -127.9574 0 Loop time of 2.72589 on 1 procs for 928 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 = -127.955764597 -127.957397045 -127.957397045 Force two-norm initial, final = 0.624939 3.04764e-12 Force max component initial, final = 0.534283 1.16757e-12 Final line search alpha, max atom move = 1 1.16757e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1875 | 2.1875 | 2.1875 | 0.0 | 80.25 Neigh | 0.11321 | 0.11321 | 0.11321 | 0.0 | 4.15 Comm | 0.13386 | 0.13386 | 0.13386 | 0.0 | 4.91 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.04 Other | | 0.2901 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 10146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10146 -127.92758 -127.92758 74.375591 -55.013543 81.964192 196.17612 -127.92758 0 10200 -127.92848 -127.92848 3.5021924 5.8737043 8.2781166 -3.6452437 -127.92848 0 10300 -127.92853 -127.92853 -1.7540609 1.1099919 -3.8135889 -2.5585857 -127.92853 0 10400 -127.92853 -127.92853 -0.055529572 -0.061756635 -0.017603888 -0.087228193 -127.92853 0 10500 -127.92853 -127.92853 -1.8827573e-05 -0.00079189822 -0.0011656071 0.0019010226 -127.92853 0 10600 -127.92853 -127.92853 1.5873283e-05 1.5120389e-05 1.7618625e-05 1.4880835e-05 -127.92853 0 10700 -127.92853 -127.92853 1.0057694e-09 -1.1306919e-08 1.196282e-08 2.3614071e-09 -127.92853 0 10796 -127.92853 -127.92853 6.8372335e-09 8.9501207e-09 5.3340994e-09 6.2274805e-09 -127.92853 0 Loop time of 2.01824 on 1 procs for 650 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 = -127.927576194 -127.92853101 -127.92853101 Force two-norm initial, final = 0.46219 4.57307e-11 Force max component initial, final = 0.403191 1.83987e-11 Final line search alpha, max atom move = 1 1.83987e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 75.75 Neigh | 0.22204 | 0.22204 | 0.22204 | 0.0 | 11.00 Comm | 0.081434 | 0.081434 | 0.081434 | 0.0 | 4.03 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.03 Other | | 0.185 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 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 : 10796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10796 -127.90965 -127.90965 48.570589 -31.829249 50.811408 126.72961 -127.90965 0 10800 -127.9097 -127.9097 -63.939061 -116.42576 -100.27715 24.885724 -127.9097 0 10900 -127.91004 -127.91004 0.71221369 3.3134465 1.8589039 -3.0357093 -127.91004 0 11000 -127.91004 -127.91004 -0.39317424 -0.4557123 -0.10775486 -0.61605556 -127.91004 0 11100 -127.91004 -127.91004 -0.056918997 0.041170943 -0.12340564 -0.088522292 -127.91004 0 11200 -127.91004 -127.91004 -0.041263063 -0.06493746 -0.016468866 -0.042382861 -127.91004 0 11300 -127.91004 -127.91004 -0.0041187502 -0.0017501954 -0.0057609967 -0.0048450586 -127.91004 0 11400 -127.91004 -127.91004 1.1410454e-05 2.2037084e-05 -4.6354756e-06 1.6829755e-05 -127.91004 0 11500 -127.91004 -127.91004 5.3125637e-07 -6.395547e-06 1.08228e-05 -2.8334843e-06 -127.91004 0 11600 -127.91004 -127.91004 3.8771248e-08 1.8869459e-08 2.4344153e-08 7.3100131e-08 -127.91004 0 11678 -127.91004 -127.91004 -1.1105722e-10 2.042927e-10 1.8942685e-10 -7.2689121e-10 -127.91004 0 Loop time of 2.5722 on 1 procs for 882 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 = -127.909645378 -127.910043482 -127.910043482 Force two-norm initial, final = 0.295119 3.23228e-12 Force max component initial, final = 0.260501 1.49415e-12 Final line search alpha, max atom move = 1 1.49415e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1178 | 2.1178 | 2.1178 | 0.0 | 82.33 Neigh | 0.12905 | 0.12905 | 0.12905 | 0.0 | 5.02 Comm | 0.087799 | 0.087799 | 0.087799 | 0.0 | 3.41 Output | 0.005986 | 0.005986 | 0.005986 | 0.0 | 0.23 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.04 Other | | 0.2306 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 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 : 11678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11678 -127.90267 -127.90267 16.884407 -16.714475 18.681526 48.686172 -127.90267 0 11700 -127.90272 -127.90272 -1.0125789 -2.0894756 -2.3535918 1.4053306 -127.90272 0 11800 -127.90273 -127.90273 -0.24102408 -0.063905993 -0.45623212 -0.20293413 -127.90273 0 11900 -127.90273 -127.90273 -0.00044896115 -0.001351545 -0.0038884179 0.0038930794 -127.90273 0 12000 -127.90273 -127.90273 -8.4003982e-05 -0.00097186981 0.0006536405 6.6217368e-05 -127.90273 0 12100 -127.90273 -127.90273 1.5516932e-09 1.073262e-08 -1.7963275e-08 1.1885734e-08 -127.90273 0 12150 -127.90273 -127.90273 1.5642756e-09 1.5149593e-08 -7.3156512e-10 -9.7252013e-09 -127.90273 0 Loop time of 1.39545 on 1 procs for 472 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 = -127.902667913 -127.902730035 -127.902730035 Force two-norm initial, final = 0.115355 3.74775e-11 Force max component initial, final = 0.100088 3.11459e-11 Final line search alpha, max atom move = 1 3.11459e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1737 | 1.1737 | 1.1737 | 0.0 | 84.11 Neigh | 0.054202 | 0.054202 | 0.054202 | 0.0 | 3.88 Comm | 0.025035 | 0.025035 | 0.025035 | 0.0 | 1.79 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.04 Other | | 0.1419 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 12150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12150 -127.90686 -127.90686 -9.9425217 6.7000283 -10.139176 -26.388418 -127.90686 0 12200 -127.90687 -127.90687 -1.4428414 -1.1907548 -1.144819 -1.9929503 -127.90687 0 12300 -127.90687 -127.90687 0.053321065 -0.10125291 0.13799102 0.12322509 -127.90687 0 12400 -127.90687 -127.90687 -0.041321661 -0.15406449 -0.06389676 0.093996265 -127.90687 0 12500 -127.90687 -127.90687 -0.013016496 -0.0099331905 -0.051294354 0.022178056 -127.90687 0 12600 -127.90687 -127.90687 -0.00030558031 -0.0016287054 0.0014095698 -0.00069760532 -127.90687 0 12700 -127.90687 -127.90687 1.5278523e-07 2.5547125e-07 -2.0457618e-07 4.0746064e-07 -127.90687 0 12800 -127.90687 -127.90687 -2.5896365e-08 -4.0139236e-08 -1.9527463e-08 -1.8022395e-08 -127.90687 0 12900 -127.90687 -127.90687 -6.983523e-09 -2.8547731e-09 -1.304925e-08 -5.0465462e-09 -127.90687 0 13000 -127.90687 -127.90687 2.0360236e-10 1.5802736e-10 -6.4847426e-11 5.1762716e-10 -127.90687 0 13019 -127.90687 -127.90687 7.9434325e-10 1.3768552e-09 6.1206555e-10 3.9410899e-10 -127.90687 0 Loop time of 2.4378 on 1 procs for 869 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 = -127.906855618 -127.906872938 -127.906872938 Force two-norm initial, final = 0.0611194 3.4196e-12 Force max component initial, final = 0.0542508 2.83054e-12 Final line search alpha, max atom move = 1 2.83054e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0963 | 2.0963 | 2.0963 | 0.0 | 85.99 Neigh | 0.027313 | 0.027313 | 0.027313 | 0.0 | 1.12 Comm | 0.084219 | 0.084219 | 0.084219 | 0.0 | 3.45 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.04 Other | | 0.2288 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 13019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13019 -127.92201 -127.92201 -37.650879 26.071516 -39.211023 -99.813129 -127.92201 0 13100 -127.92226 -127.92226 -4.2129946 2.8276446 -10.090116 -5.3765126 -127.92226 0 13200 -127.92227 -127.92227 -0.048027878 0.0077653819 -0.055953775 -0.095895241 -127.92227 0 13300 -127.92227 -127.92227 -0.077894795 -0.018095463 -0.059642305 -0.15594662 -127.92227 0 13400 -127.92227 -127.92227 0.021048234 0.089062124 0.11015043 -0.13606785 -127.92227 0 13500 -127.92227 -127.92227 0.040053924 0.0039083197 0.068058309 0.048195144 -127.92227 0 13600 -127.92227 -127.92227 0.0012742686 0.0015864091 0.0014265574 0.0008098391 -127.92227 0 13700 -127.92227 -127.92227 6.350631e-05 0.0001148668 4.5861249e-05 2.9790883e-05 -127.92227 0 13731 -127.92227 -127.92227 -2.7949239e-08 5.3880462e-08 -1.3149204e-07 -6.2361344e-09 -127.92227 0 Loop time of 2.05986 on 1 procs for 712 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -127.922008527 -127.922268154 -127.922268154 Force two-norm initial, final = 0.232294 1.82736e-08 Force max component initial, final = 0.205197 4.75732e-09 Final line search alpha, max atom move = 0.5 2.37866e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6641 | 1.6641 | 1.6641 | 0.0 | 80.79 Neigh | 0.12015 | 0.12015 | 0.12015 | 0.0 | 5.83 Comm | 0.039461 | 0.039461 | 0.039461 | 0.0 | 1.92 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.04 Other | | 0.2351 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13731 -127.94773 -127.94773 -61.166489 50.647367 -67.787883 -166.35895 -127.94773 0 13800 -127.94843 -127.94843 4.204666 11.778371 -7.9074906 8.7431179 -127.94843 0 13900 -127.94846 -127.94846 -0.040972784 -0.29148889 0.41429188 -0.24572134 -127.94846 0 14000 -127.94846 -127.94846 0.47368914 0.59931206 0.16630588 0.65544949 -127.94846 0 14100 -127.94846 -127.94846 -0.0034472277 -0.0058689053 -0.0077787189 0.003305941 -127.94846 0 14200 -127.94846 -127.94846 0.0031998299 0.049710267 -0.014042969 -0.026067808 -127.94846 0 14300 -127.94846 -127.94846 0.00060905563 0.00019991273 0.00047030884 0.0011569453 -127.94846 0 14390 -127.94846 -127.94846 7.0989865e-05 0.00028837995 -3.3763752e-05 -4.1646601e-05 -127.94846 0 Loop time of 1.99086 on 1 procs for 659 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.947727661 -127.948459451 -127.948459451 Force two-norm initial, final = 0.392672 1.17372e-06 Force max component initial, final = 0.341972 5.92688e-07 Final line search alpha, max atom move = 1 5.92688e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5823 | 1.5823 | 1.5823 | 0.0 | 79.48 Neigh | 0.14924 | 0.14924 | 0.14924 | 0.0 | 7.50 Comm | 0.040719 | 0.040719 | 0.040719 | 0.0 | 2.05 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.04 Other | | 0.2178 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14390 -127.98259 -127.98259 -84.428408 65.621325 -95.795719 -223.11083 -127.98259 0 14400 -127.98351 -127.98351 -97.368636 -11.883443 -77.1461 -203.07636 -127.98351 0 14500 -127.9839 -127.9839 1.0736622 -2.3078637 2.6573535 2.8714968 -127.9839 0 14600 -127.98393 -127.98393 -0.079354628 -0.036828968 0.11039756 -0.31163248 -127.98393 0 14700 -127.98393 -127.98393 0.14339541 -0.90837664 1.0341638 0.30439906 -127.98393 0 14800 -127.98393 -127.98393 0.0063125679 0.014432219 0.029799652 -0.025294167 -127.98393 0 14900 -127.98393 -127.98393 -0.0050662442 -0.0026385905 -0.0026129726 -0.0099471693 -127.98393 0 15000 -127.98393 -127.98393 -0.0042180647 -0.004148595 -0.0065012407 -0.0020043584 -127.98393 0 15100 -127.98393 -127.98393 0.0033485393 0.0029341267 0.0067765468 0.00033494424 -127.98393 0 15200 -127.98393 -127.98393 1.5956776e-06 1.737179e-06 1.4992051e-06 1.5506489e-06 -127.98393 0 15300 -127.98393 -127.98393 1.8500576e-08 -6.9678857e-08 9.3766117e-08 3.1414468e-08 -127.98393 0 15362 -127.98393 -127.98393 -1.8244509e-08 -6.2969028e-09 -8.203721e-09 -4.0232904e-08 -127.98393 0 Loop time of 2.91497 on 1 procs for 972 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 = -127.982587044 -127.983926382 -127.983926382 Force two-norm initial, final = 0.529035 8.56746e-11 Force max component initial, final = 0.458571 8.26956e-11 Final line search alpha, max atom move = 1 8.26956e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3996 | 2.3996 | 2.3996 | 0.0 | 82.32 Neigh | 0.22039 | 0.22039 | 0.22039 | 0.0 | 7.56 Comm | 0.093643 | 0.093643 | 0.093643 | 0.0 | 3.21 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.04 Other | | 0.2001 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 101 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 : 15362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15362 -128.02406 -128.02406 -98.748928 87.240237 -122.7133 -260.77372 -128.02406 0 15400 -128.0258 -128.0258 -6.7933708 -12.234417 -3.8198347 -4.3258609 -128.0258 0 15500 -128.02592 -128.02592 -0.5528062 -0.70756887 -0.42410541 -0.52674431 -128.02592 0 15600 -128.02593 -128.02593 -0.034347409 -0.036753496 -0.037266981 -0.02902175 -128.02593 0 15700 -128.02593 -128.02593 3.9602367e-06 -0.00065750499 0.00057352923 9.5856468e-05 -128.02593 0 15781 -128.02593 -128.02593 8.854517e-06 0.00036377711 -3.413243e-05 -0.00030308113 -128.02593 0 Loop time of 0.995187 on 1 procs for 419 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 = -128.024055645 -128.025925762 -128.025925762 Force two-norm initial, final = 0.632752 9.76671e-07 Force max component initial, final = 0.535881 7.47296e-07 Final line search alpha, max atom move = 1 7.47296e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69996 | 0.69996 | 0.69996 | 0.0 | 70.33 Neigh | 0.12732 | 0.12732 | 0.12732 | 0.0 | 12.79 Comm | 0.057877 | 0.057877 | 0.057877 | 0.0 | 5.82 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.05 Other | | 0.1095 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 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 : 15781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15781 -128.06775 -128.06775 -106.07299 108.42865 -147.52257 -279.12505 -128.06775 0 15800 -128.06956 -128.06956 -8.3544826 -2.4421398 -23.599262 0.97795426 -128.06956 0 15900 -128.06982 -128.06982 1.4996571 1.6180739 2.3626301 0.51826723 -128.06982 0 16000 -128.06982 -128.06982 -0.28747283 -0.123293 -1.1309296 0.39180413 -128.06982 0 16100 -128.06982 -128.06982 -0.39065189 -0.46147083 -0.525292 -0.18519285 -128.06982 0 16200 -128.06982 -128.06982 -0.00014882745 -0.0018802403 0.0010740798 0.00035967813 -128.06982 0 16300 -128.06982 -128.06982 3.8533418e-05 0.00061337321 -0.00080857426 0.0003108013 -128.06982 0 16400 -128.06982 -128.06982 3.9126982e-06 -3.6466033e-05 3.1133885e-05 1.7070242e-05 -128.06982 0 16500 -128.06982 -128.06982 1.7082889e-08 1.0979695e-08 2.7153587e-08 1.3115386e-08 -128.06982 0 16600 -128.06982 -128.06982 -3.8880795e-09 4.367935e-09 -1.8073385e-09 -1.4224835e-08 -128.06982 0 16604 -128.06982 -128.06982 8.580051e-09 5.2393674e-09 9.9766149e-09 1.0524171e-08 -128.06982 0 Loop time of 2.50348 on 1 procs for 823 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 = -128.067745993 -128.069821372 -128.069821372 Force two-norm initial, final = 0.699523 3.17355e-11 Force max component initial, final = 0.573469 2.16234e-11 Final line search alpha, max atom move = 1 2.16234e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9167 | 1.9167 | 1.9167 | 0.0 | 76.56 Neigh | 0.19049 | 0.19049 | 0.19049 | 0.0 | 7.61 Comm | 0.13052 | 0.13052 | 0.13052 | 0.0 | 5.21 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.04 Other | | 0.2646 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 16604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16604 -128.10633 -128.10633 -89.293908 133.15957 -167.64595 -233.39534 -128.10633 0 16700 -128.10788 -128.10788 0.56505436 -4.5664582 2.0088751 4.2527461 -128.10788 0 16800 -128.1079 -128.1079 0.76409873 1.6348699 -0.096291324 0.75371759 -128.1079 0 16900 -128.1079 -128.1079 -0.18312152 -0.84613899 0.28123314 0.015541301 -128.1079 0 17000 -128.1079 -128.1079 0.074541512 0.078249727 0.14975471 -0.004379907 -128.1079 0 17100 -128.1079 -128.1079 0.079362458 0.047818927 0.16415139 0.026117055 -128.1079 0 17200 -128.1079 -128.1079 0.098527618 0.091477641 0.14484381 0.059261401 -128.1079 0 17300 -128.1079 -128.1079 0.051190325 0.049056992 0.038668885 0.065845098 -128.1079 0 17400 -128.1079 -128.1079 0.00071741776 -0.0087301074 0.009556837 0.0013255236 -128.1079 0 17500 -128.1079 -128.1079 0.00032615127 0.00033846546 0.00020195934 0.00043802901 -128.1079 0 17523 -128.1079 -128.1079 -0.0005071718 -0.00072713957 -0.00016842099 -0.00062595484 -128.1079 0 Loop time of 2.80005 on 1 procs for 919 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 = -128.106330989 -128.107901813 -128.107901813 Force two-norm initial, final = 0.661516 2.00347e-06 Force max component initial, final = 0.479408 1.49296e-06 Final line search alpha, max atom move = 1 1.49296e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2643 | 2.2643 | 2.2643 | 0.0 | 80.87 Neigh | 0.18984 | 0.18984 | 0.18984 | 0.0 | 6.78 Comm | 0.075587 | 0.075587 | 0.075587 | 0.0 | 2.70 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.04 Other | | 0.2691 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 17523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17523 -128.129 -128.129 -50.585843 160.07181 -177.85105 -133.97828 -128.129 0 17600 -128.12958 -128.12958 0.8568126 0.71232285 0.95036944 0.9077455 -128.12958 0 17700 -128.12958 -128.12958 0.35290025 -0.33301936 1.1565267 0.23519341 -128.12958 0 17800 -128.12958 -128.12958 -0.080653097 -0.071401798 -0.17895582 0.0083983306 -128.12958 0 17900 -128.12958 -128.12958 -0.18906381 -0.19785085 -0.07618273 -0.29315783 -128.12958 0 17980 -128.12958 -128.12958 7.8319106e-05 -4.284771e-05 2.6231535e-06 0.00027518187 -128.12958 0 Loop time of 1.37919 on 1 procs for 457 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 = -128.129001165 -128.129584046 -128.129584046 Force two-norm initial, final = 0.567432 2.3129e-06 Force max component initial, final = 0.365249 5.65154e-07 Final line search alpha, max atom move = 1 5.65154e-07 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 81.04 Neigh | 0.095371 | 0.095371 | 0.095371 | 0.0 | 6.91 Comm | 0.073557 | 0.073557 | 0.073557 | 0.0 | 5.33 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.03 Other | | 0.09196 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 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 : 17980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17980 -128.12339 -128.12339 14.749093 179.61082 -174.8081 39.444566 -128.12339 0 18000 -128.12352 -128.12352 1.0405335 -0.034447505 -0.19519506 3.351243 -128.12352 0 18100 -128.12353 -128.12353 0.43772551 0.53904676 0.25515928 0.51897048 -128.12353 0 18200 -128.12353 -128.12353 0.0014016193 0.0032653679 0.0016995028 -0.00076001292 -128.12353 0 18300 -128.12353 -128.12353 -8.5184883e-05 -0.00017679757 -8.3897927e-05 5.1408457e-06 -128.12353 0 18400 -128.12353 -128.12353 1.7193907e-06 2.7406009e-06 3.0838751e-06 -6.6630374e-07 -128.12353 0 18500 -128.12353 -128.12353 -6.4295358e-10 -5.0082946e-10 -1.0154973e-09 -4.12534e-10 -128.12353 0 18502 -128.12353 -128.12353 -4.0684227e-09 -4.7758029e-09 -8.3742371e-09 9.4477198e-10 -128.12353 0 Loop time of 1.22466 on 1 procs for 522 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 = -128.123390788 -128.123530671 -128.123530671 Force two-norm initial, final = 0.521407 2.01603e-11 Force max component initial, final = 0.368825 1.72015e-11 Final line search alpha, max atom move = 1 1.72015e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0115 | 1.0115 | 1.0115 | 0.0 | 82.59 Neigh | 0.030049 | 0.030049 | 0.030049 | 0.0 | 2.45 Comm | 0.071857 | 0.071857 | 0.071857 | 0.0 | 5.87 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.05 Other | | 0.1106 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52028 ave 52028 max 52028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52028 Ave neighs/atom = 448.517 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18502 -128.08064 -128.08064 101.7609 186.24818 -155.63908 274.6736 -128.08064 0 18600 -128.08258 -128.08258 1.6592934 7.8380676 -2.912698 0.05251069 -128.08258 0 18700 -128.08262 -128.08262 0.31168147 0.11025106 0.22680371 0.59798964 -128.08262 0 18800 -128.08262 -128.08262 -0.085759691 0.010901338 -0.0094724506 -0.25870796 -128.08262 0 18900 -128.08262 -128.08262 0.0037796495 -0.015637047 -0.0044736892 0.031449684 -128.08262 0 19000 -128.08262 -128.08262 -1.0961008e-05 -0.000234728 -0.00044223253 0.0006440775 -128.08262 0 19100 -128.08262 -128.08262 5.3865026e-07 -1.0056615e-05 1.5154725e-05 -3.4821588e-06 -128.08262 0 19125 -128.08262 -128.08262 -2.9219384e-08 -2.187547e-07 -1.9515946e-07 3.2625601e-07 -128.08262 0 Loop time of 1.986 on 1 procs for 623 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 = -128.080643306 -128.082620083 -128.082620083 Force two-norm initial, final = 0.766069 2.86605e-09 Force max component initial, final = 0.564049 6.69928e-10 Final line search alpha, max atom move = 1 6.69928e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5111 | 1.5111 | 1.5111 | 0.0 | 76.09 Neigh | 0.17797 | 0.17797 | 0.17797 | 0.0 | 8.96 Comm | 0.05393 | 0.05393 | 0.05393 | 0.0 | 2.72 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.03 Other | | 0.2421 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52076 ave 52076 max 52076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52076 Ave neighs/atom = 448.931 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 : 19125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19125 -128.00197 -128.00197 192.47568 174.98809 -123.02007 525.45902 -128.00197 0 19200 -128.00839 -128.00839 -1.5860806 -1.2355777 -1.3521863 -2.1704779 -128.00839 0 19300 -128.00852 -128.00852 -0.25552973 -1.5458833 -1.2286638 2.007958 -128.00852 0 19400 -128.00853 -128.00853 -0.32240871 -0.39050857 -0.55129238 -0.025425185 -128.00853 0 19500 -128.00853 -128.00853 -0.57874311 -0.48409217 -0.72589406 -0.52624309 -128.00853 0 19600 -128.00853 -128.00853 0.15304332 0.18571696 0.020389929 0.25302307 -128.00853 0 19700 -128.00853 -128.00853 0.087506903 0.10205824 0.071226484 0.089235982 -128.00853 0 19800 -128.00853 -128.00853 -0.022449503 -0.013794124 -0.017275803 -0.036278583 -128.00853 0 19900 -128.00853 -128.00853 -1.683819e-05 -3.0573673e-05 0.00061940251 -0.00063934341 -128.00853 0 19925 -128.00853 -128.00853 -1.2018963e-05 -4.0480349e-05 9.458608e-05 -9.0162619e-05 -128.00853 0 Loop time of 2.47326 on 1 procs for 800 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 = -128.001968509 -128.00852759 -128.00852759 Force two-norm initial, final = 1.19627 6.37237e-07 Force max component initial, final = 1.07925 1.9438e-07 Final line search alpha, max atom move = 1 1.9438e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9011 | 1.9011 | 1.9011 | 0.0 | 76.86 Neigh | 0.18742 | 0.18742 | 0.18742 | 0.0 | 7.58 Comm | 0.093475 | 0.093475 | 0.093475 | 0.0 | 3.78 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.04 Other | | 0.2902 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52076 ave 52076 max 52076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52076 Ave neighs/atom = 448.931 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 : 19925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19925 -127.89911 -127.89911 264.97166 142.15373 -87.478114 740.23938 -127.89911 0 20000 -127.91081 -127.91081 12.265623 35.020104 26.729419 -24.952655 -127.91081 0 20100 -127.91103 -127.91103 -2.1093482 -11.079658 7.6471812 -2.8955681 -127.91103 0 20200 -127.91104 -127.91104 -0.083137802 0.33070323 -0.91021925 0.33010262 -127.91104 0 20300 -127.91104 -127.91104 0.02560315 0.024425211 0.04167982 0.010704419 -127.91104 0 20400 -127.91104 -127.91104 -0.12267478 -0.15062871 -0.14396159 -0.073434033 -127.91104 0 20500 -127.91104 -127.91104 0.00095728553 0.0026867214 -0.0019184939 0.0021036292 -127.91104 0 20600 -127.91104 -127.91104 -0.00016639374 -0.0011620218 0.001300827 -0.00063798647 -127.91104 0 20700 -127.91104 -127.91104 -2.1801223e-06 -6.296932e-06 1.6293838e-06 -1.8728188e-06 -127.91104 0 20787 -127.91104 -127.91104 6.3378791e-09 -2.4907656e-08 1.5416661e-08 2.8504633e-08 -127.91104 0 Loop time of 2.09813 on 1 procs for 862 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 = -127.899112247 -127.91103823 -127.91103823 Force two-norm initial, final = 1.60293 1.21961e-10 Force max component initial, final = 1.52095 5.85602e-11 Final line search alpha, max atom move = 1 5.85602e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5451 | 1.5451 | 1.5451 | 0.0 | 73.64 Neigh | 0.24119 | 0.24119 | 0.24119 | 0.0 | 11.50 Comm | 0.12357 | 0.12357 | 0.12357 | 0.0 | 5.89 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.04 Other | | 0.1872 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52022 ave 52022 max 52022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52022 Ave neighs/atom = 448.466 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 : 20787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20787 -127.78728 -127.78728 297.68904 98.266827 -57.245364 852.04565 -127.78728 0 20800 -127.79971 -127.79971 -16.089102 -9.6652303 8.9107624 -47.512838 -127.79971 0 20900 -127.80257 -127.80257 5.2056702 -5.535795 13.446936 7.7058694 -127.80257 0 21000 -127.80259 -127.80259 0.39459147 0.44842903 0.63249929 0.10284611 -127.80259 0 21100 -127.80259 -127.80259 0.087497069 0.29127341 0.23739684 -0.26617904 -127.80259 0 21200 -127.80259 -127.80259 0.04779177 -0.12562516 -0.10325169 0.37225217 -127.80259 0 21300 -127.80259 -127.80259 0.042625642 0.12699563 -0.19333696 0.19421826 -127.80259 0 21400 -127.80259 -127.80259 0.00015143495 0.0061290159 0.026917659 -0.03259237 -127.80259 0 21500 -127.80259 -127.80259 -0.053517217 -0.065322803 -0.050694134 -0.044534713 -127.80259 0 21600 -127.80259 -127.80259 -5.3822663e-05 -0.00012363989 -0.00012545752 8.7629423e-05 -127.80259 0 21700 -127.80259 -127.80259 -2.4204599e-06 -1.5491901e-05 -1.0425843e-05 1.8656364e-05 -127.80259 0 21800 -127.80259 -127.80259 -6.6550799e-08 -1.1878059e-07 -1.3261337e-07 5.1741559e-08 -127.80259 0 21900 -127.80259 -127.80259 -6.1155314e-10 -3.6335132e-09 4.9548679e-09 -3.1560141e-09 -127.80259 0 21970 -127.80259 -127.80259 -5.8494151e-10 6.4398431e-11 2.5048818e-10 -2.0697111e-09 -127.80259 0 Loop time of 3.54245 on 1 procs for 1183 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 = -127.787278008 -127.80259055 -127.80259055 Force two-norm initial, final = 1.81796 5.87116e-12 Force max component initial, final = 1.75157 4.25428e-12 Final line search alpha, max atom move = 1 4.25428e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0417 | 3.0417 | 3.0417 | 0.0 | 85.87 Neigh | 0.19576 | 0.19576 | 0.19576 | 0.0 | 5.53 Comm | 0.08185 | 0.08185 | 0.08185 | 0.0 | 2.31 Output | 0.016492 | 0.016492 | 0.016492 | 0.0 | 0.47 Modify | 0.0013001 | 0.0013001 | 0.0013001 | 0.0 | 0.04 Other | | 0.2053 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51945 ave 51945 max 51945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51945 Ave neighs/atom = 447.802 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 : 21970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21970 -127.67758 -127.67758 307.17616 60.771385 -33.534027 894.29111 -127.67758 0 22000 -127.69224 -127.69224 -1.5934757 -7.3431143 38.583245 -36.020558 -127.69224 0 22100 -127.69374 -127.69374 4.1746366 15.019511 -7.1684714 4.6728704 -127.69374 0 22200 -127.69377 -127.69377 -0.24065967 -0.12461055 -0.57909697 -0.01827148 -127.69377 0 22300 -127.69377 -127.69377 0.024638665 0.037978129 0.34135322 -0.30541536 -127.69377 0 22400 -127.69377 -127.69377 0.085345105 0.058762296 0.27386999 -0.076596968 -127.69377 0 22500 -127.69377 -127.69377 -0.14602205 -0.046886058 -0.07061436 -0.32056573 -127.69377 0 22600 -127.69377 -127.69377 0.01118566 0.0050535292 -0.030538517 0.059041968 -127.69377 0 22700 -127.69377 -127.69377 0.041043443 0.07528778 0.026370737 0.021471813 -127.69377 0 22800 -127.69377 -127.69377 0.00056929051 0.0036981515 -0.00043932529 -0.0015509547 -127.69377 0 22900 -127.69377 -127.69377 9.0748486e-06 1.916989e-05 9.4374623e-06 -1.382807e-06 -127.69377 0 23000 -127.69377 -127.69377 2.3584246e-07 8.7978585e-08 6.2035487e-07 -8.0607452e-10 -127.69377 0 23088 -127.69377 -127.69377 4.847945e-10 -1.5370194e-08 -1.5839221e-07 1.7521678e-07 -127.69377 0 Loop time of 3.49003 on 1 procs for 1118 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 = -127.677575417 -127.693769938 -127.693769938 Force two-norm initial, final = 1.89647 4.91321e-10 Force max component initial, final = 1.83953 3.60386e-10 Final line search alpha, max atom move = 1 3.60386e-10 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7223 | 2.7223 | 2.7223 | 0.0 | 78.00 Neigh | 0.2751 | 0.2751 | 0.2751 | 0.0 | 7.88 Comm | 0.14252 | 0.14252 | 0.14252 | 0.0 | 4.08 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.04 Other | | 0.3486 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51881 ave 51881 max 51881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51881 Ave neighs/atom = 447.25 Neighbor list builds = 166 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23088 -127.57622 -127.57622 287.23571 17.548576 -18.869847 863.02841 -127.57622 0 23100 -127.58836 -127.58836 12.009097 5.1344472 8.1344217 22.758423 -127.58836 0 23200 -127.591 -127.591 2.0371967 -17.541824 -15.339747 38.993161 -127.591 0 23300 -127.59115 -127.59115 -0.30016852 -2.2113132 -1.5654104 2.876218 -127.59115 0 23400 -127.59115 -127.59115 0.06771912 0.24664319 -0.066443645 0.022957818 -127.59115 0 23500 -127.59115 -127.59115 0.99496877 0.42448316 1.5413087 1.0191145 -127.59115 0 23600 -127.59115 -127.59115 -0.00027007633 -0.0015933227 -0.00066886324 0.0014519569 -127.59115 0 23700 -127.59115 -127.59115 -0.00039114176 0.0021548253 -0.0010665657 -0.0022616848 -127.59115 0 23800 -127.59115 -127.59115 -9.7646852e-08 3.8866469e-06 5.0619135e-06 -9.241501e-06 -127.59115 0 23900 -127.59115 -127.59115 1.102178e-08 4.8270433e-08 2.6569771e-08 -4.1774863e-08 -127.59115 0 23940 -127.59115 -127.59115 2.1799503e-09 3.0603268e-09 1.7059281e-09 1.773596e-09 -127.59115 0 Loop time of 3.15639 on 1 procs for 852 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 = -127.576221398 -127.591150927 -127.591150927 Force two-norm initial, final = 1.82581 1.00837e-11 Force max component initial, final = 1.77636 6.30375e-12 Final line search alpha, max atom move = 1 6.30375e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4524 | 2.4524 | 2.4524 | 0.0 | 77.70 Neigh | 0.29823 | 0.29823 | 0.29823 | 0.0 | 9.45 Comm | 0.13179 | 0.13179 | 0.13179 | 0.0 | 4.18 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.04 Other | | 0.2726 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51817 ave 51817 max 51817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51817 Ave neighs/atom = 446.698 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23940 -127.4856 -127.4856 263.26546 -3.1884874 -9.3564524 802.34131 -127.4856 0 24000 -127.49794 -127.49794 23.386104 8.896919 11.051079 50.210314 -127.49794 0 24100 -127.49835 -127.49835 3.2392286 5.367788 4.2794089 0.070488896 -127.49835 0 24200 -127.49836 -127.49836 -0.29659818 -0.49516382 -0.046616779 -0.34801395 -127.49836 0 24300 -127.49836 -127.49836 -0.26311132 -0.34565248 -0.22217813 -0.22150334 -127.49836 0 24400 -127.49836 -127.49836 0.034616627 0.021136049 0.054111853 0.028601978 -127.49836 0 24499 -127.49836 -127.49836 -0.0086372869 -0.015878807 0.0062181033 -0.016251157 -127.49836 0 Loop time of 2.32695 on 1 procs for 559 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 = -127.485600961 -127.49836458 -127.49836458 Force two-norm initial, final = 1.69621 5.15792e-05 Force max component initial, final = 1.65249 3.34696e-05 Final line search alpha, max atom move = 1 3.34696e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6266 | 1.6266 | 1.6266 | 0.0 | 69.90 Neigh | 0.42685 | 0.42685 | 0.42685 | 0.0 | 18.34 Comm | 0.073009 | 0.073009 | 0.073009 | 0.0 | 3.14 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.03 Other | | 0.1996 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51761 ave 51761 max 51761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51761 Ave neighs/atom = 446.216 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24499 -127.40673 -127.40673 234.27282 -17.371569 -3.8075216 723.99756 -127.40673 0 24500 -127.40729 -127.40729 -142.38154 -174.39215 -165.43897 -87.313488 -127.40729 0 24600 -127.41693 -127.41693 -0.95399329 -0.54713201 2.7887875 -5.1036354 -127.41693 0 24700 -127.41698 -127.41698 -0.54244624 -0.46222908 -0.42868096 -0.73642867 -127.41698 0 24800 -127.41699 -127.41699 0.65907586 0.57490186 -0.016691355 1.4190171 -127.41699 0 24900 -127.41699 -127.41699 -0.47033116 -0.89220995 -0.68384442 0.16506089 -127.41699 0 25000 -127.41699 -127.41699 0.012146825 -0.005719282 0.022582176 0.019577581 -127.41699 0 25100 -127.41699 -127.41699 1.8186017e-06 7.9365553e-06 -2.0998411e-06 -3.809092e-07 -127.41699 0 25159 -127.41699 -127.41699 -3.583583e-08 -2.0140154e-08 -1.7255741e-09 -8.5641762e-08 -127.41699 0 Loop time of 2.19482 on 1 procs for 660 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 = -127.406727628 -127.41698704 -127.41698704 Force two-norm initial, final = 1.53006 1.97143e-10 Force max component initial, final = 1.49204 1.76491e-10 Final line search alpha, max atom move = 1 1.76491e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6825 | 1.6825 | 1.6825 | 0.0 | 76.66 Neigh | 0.26287 | 0.26287 | 0.26287 | 0.0 | 11.98 Comm | 0.09239 | 0.09239 | 0.09239 | 0.0 | 4.21 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.03 Other | | 0.1562 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51719 ave 51719 max 51719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51719 Ave neighs/atom = 445.853 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 : 25159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25159 -127.3395 -127.3395 200.69251 -24.598191 -0.72600991 627.40173 -127.3395 0 25200 -127.34691 -127.34691 -26.330458 -18.981617 -5.7897191 -54.220037 -127.34691 0 25300 -127.34726 -127.34726 -6.5763689 -16.220256 -5.729374 2.2205233 -127.34726 0 25400 -127.34728 -127.34728 0.46980043 -0.351978 1.3464461 0.41493324 -127.34728 0 25500 -127.34728 -127.34728 0.19088847 -0.65319868 0.29761178 0.9282523 -127.34728 0 25600 -127.34728 -127.34728 -0.044263097 -0.18111101 0.034667292 0.013654424 -127.34728 0 25700 -127.34728 -127.34728 0.041368031 0.036779612 0.067875594 0.019448888 -127.34728 0 25800 -127.34728 -127.34728 0.00038056634 0.0039520137 -0.006201684 0.0033913693 -127.34728 0 25900 -127.34728 -127.34728 -1.5523378e-05 -9.7788863e-06 -9.7311456e-06 -2.7060102e-05 -127.34728 0 25946 -127.34728 -127.34728 -6.8277269e-07 -1.3397185e-06 -4.8390898e-06 4.1304902e-06 -127.34728 0 Loop time of 2.00245 on 1 procs for 787 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.339495318 -127.347284914 -127.347284914 Force two-norm initial, final = 1.32658 1.66665e-08 Force max component initial, final = 1.2937 9.98264e-09 Final line search alpha, max atom move = 1 9.98264e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5866 | 1.5866 | 1.5866 | 0.0 | 79.24 Neigh | 0.18689 | 0.18689 | 0.18689 | 0.0 | 9.33 Comm | 0.095352 | 0.095352 | 0.095352 | 0.0 | 4.76 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0098319 | 0.0098319 | 0.0098319 | 0.0 | 0.49 Other | | 0.1235 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51655 ave 51655 max 51655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51655 Ave neighs/atom = 445.302 Neighbor list builds = 109 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 : 25946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25946 -127.28321 -127.28321 166.76422 -30.096929 0.87487135 529.51473 -127.28321 0 26000 -127.28851 -127.28851 -9.1458056 22.670457 5.6520216 -55.759896 -127.28851 0 26100 -127.28882 -127.28882 -3.1963063 1.8539639 -8.21156 -3.2313226 -127.28882 0 26200 -127.28883 -127.28883 0.71908158 0.010484244 0.96102282 1.1857377 -127.28883 0 26300 -127.28883 -127.28883 -0.10992067 -0.11658393 -0.10302294 -0.11015516 -127.28883 0 26400 -127.28883 -127.28883 0.028248956 -0.032343512 -0.17976427 0.29685465 -127.28883 0 26500 -127.28883 -127.28883 -0.0020579313 0.00038552144 -0.0032199941 -0.0033393213 -127.28883 0 26600 -127.28883 -127.28883 1.5277693e-05 0.00035280308 -0.0013206478 0.0010136778 -127.28883 0 26666 -127.28883 -127.28883 0.00041416634 0.00043856262 0.0005220416 0.00028189479 -127.28883 0 Loop time of 2.41994 on 1 procs for 720 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 = -127.283209734 -127.288832831 -127.288832831 Force two-norm initial, final = 1.12058 1.52413e-06 Force max component initial, final = 1.0924 1.0774e-06 Final line search alpha, max atom move = 1 1.0774e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7403 | 1.7403 | 1.7403 | 0.0 | 71.92 Neigh | 0.31726 | 0.31726 | 0.31726 | 0.0 | 13.11 Comm | 0.086917 | 0.086917 | 0.086917 | 0.0 | 3.59 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.03 Other | | 0.2744 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51607 ave 51607 max 51607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51607 Ave neighs/atom = 444.888 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26666 -127.23722 -127.23722 133.80059 -33.573113 1.119981 433.85491 -127.23722 0 26700 -127.24081 -127.24081 -16.635836 -24.867588 -29.24577 4.2058504 -127.24081 0 26800 -127.24105 -127.24105 -5.1377808 -3.845057 -13.294517 1.7262312 -127.24105 0 26900 -127.24106 -127.24106 0.83496395 3.0359006 -0.7639003 0.23289157 -127.24106 0 27000 -127.24106 -127.24106 6.0719638e-05 0.036558435 -0.026626149 -0.0097501266 -127.24106 0 27100 -127.24106 -127.24106 0.039117916 0.037667384 0.040158813 0.039527552 -127.24106 0 27200 -127.24106 -127.24106 -1.3018224e-05 0.00012082496 -0.00010907889 -5.0800739e-05 -127.24106 0 27300 -127.24106 -127.24106 3.0292019e-06 -2.0055348e-05 1.9811842e-05 9.3311118e-06 -127.24106 0 27400 -127.24106 -127.24106 -5.0719534e-07 -2.6272903e-07 -3.0265446e-07 -9.5620252e-07 -127.24106 0 27500 -127.24106 -127.24106 -6.708078e-10 -1.7859129e-09 -1.5011605e-08 1.4785094e-08 -127.24106 0 27534 -127.24106 -127.24106 -1.1457926e-09 -9.9452854e-10 -1.7126781e-10 -2.2715813e-09 -127.24106 0 Loop time of 2.84847 on 1 procs for 868 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 = -127.237223062 -127.241057625 -127.241057625 Force two-norm initial, final = 0.919387 9.00626e-12 Force max component initial, final = 0.895443 4.68839e-12 Final line search alpha, max atom move = 1 4.68839e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2015 | 2.2015 | 2.2015 | 0.0 | 77.29 Neigh | 0.21512 | 0.21512 | 0.21512 | 0.0 | 7.55 Comm | 0.11101 | 0.11101 | 0.11101 | 0.0 | 3.90 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.03 Other | | 0.3196 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51511 ave 51511 max 51511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51511 Ave neighs/atom = 444.06 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 : 27534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27534 -127.20103 -127.20103 103.44777 -31.084456 -0.79685611 342.22462 -127.20103 0 27600 -127.20337 -127.20337 -10.772177 -15.113592 -11.574664 -5.6282763 -127.20337 0 27700 -127.20345 -127.20345 -0.11672885 -0.52747894 0.0019925619 0.17529983 -127.20345 0 27800 -127.20345 -127.20345 -0.1852182 -0.12157606 -0.2726139 -0.16146465 -127.20345 0 27900 -127.20345 -127.20345 0.71140224 0.54934747 1.1812041 0.40365511 -127.20345 0 28000 -127.20345 -127.20345 -0.16610794 -0.27440387 0.12977428 -0.35369421 -127.20345 0 28100 -127.20345 -127.20345 0.030372073 0.0018773341 0.034419166 0.054819719 -127.20345 0 28200 -127.20345 -127.20345 -0.061072959 -0.07598558 -0.18816775 0.080934455 -127.20345 0 28300 -127.20345 -127.20345 -0.0033241517 0.011918309 0.0024418643 -0.024332628 -127.20345 0 28400 -127.20345 -127.20345 -0.018502755 -0.028655303 -0.033729905 0.0068769442 -127.20345 0 28500 -127.20345 -127.20345 -0.00063458377 0.00018550793 -0.00073832287 -0.0013509364 -127.20345 0 28600 -127.20345 -127.20345 -8.3872636e-05 -0.0040032752 0.0037996721 -4.8014831e-05 -127.20345 0 28700 -127.20345 -127.20345 -2.6474704e-06 4.5432018e-07 -7.3000588e-06 -1.0966728e-06 -127.20345 0 28742 -127.20345 -127.20345 1.109577e-08 4.6081411e-08 -2.6032391e-08 1.323829e-08 -127.20345 0 Loop time of 3.48004 on 1 procs for 1208 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 = -127.201030827 -127.203447385 -127.203447385 Force two-norm initial, final = 0.725987 1.71964e-10 Force max component initial, final = 0.706582 9.51732e-11 Final line search alpha, max atom move = 1 9.51732e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7407 | 2.7407 | 2.7407 | 0.0 | 78.76 Neigh | 0.21784 | 0.21784 | 0.21784 | 0.0 | 6.26 Comm | 0.11227 | 0.11227 | 0.11227 | 0.0 | 3.23 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.01 Modify | 0.032712 | 0.032712 | 0.032712 | 0.0 | 0.94 Other | | 0.3761 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51516 ave 51516 max 51516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51516 Ave neighs/atom = 444.103 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 : 28742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28742 -127.17401 -127.17401 79.887927 -19.542878 2.8881394 256.31852 -127.17401 0 28800 -127.17531 -127.17531 -0.57224314 -4.635262 -0.67718207 3.5957146 -127.17531 0 28900 -127.17538 -127.17538 0.58537454 0.21996327 0.73936568 0.79679466 -127.17538 0 29000 -127.17538 -127.17538 0.0019531773 0.11476042 -0.0042814056 -0.10461948 -127.17538 0 29100 -127.17538 -127.17538 -0.055930504 -0.091166503 -0.065450923 -0.011174087 -127.17538 0 29200 -127.17538 -127.17538 -0.0010384357 -0.0044024474 0.0026861072 -0.001398967 -127.17538 0 29300 -127.17538 -127.17538 -0.00089098329 -0.00063261081 -0.0012811732 -0.00075916588 -127.17538 0 29400 -127.17538 -127.17538 -1.6574033e-05 -3.9643455e-05 5.0371735e-06 -1.5115818e-05 -127.17538 0 29500 -127.17538 -127.17538 -2.405272e-07 -3.4096302e-07 -1.5712323e-07 -2.2349537e-07 -127.17538 0 29600 -127.17538 -127.17538 -2.8741515e-10 -5.3467324e-09 2.5124553e-09 1.9720316e-09 -127.17538 0 29700 -127.17538 -127.17538 4.9968471e-10 1.0535431e-09 1.5171933e-09 -1.0716823e-09 -127.17538 0 29739 -127.17538 -127.17538 -1.9296594e-09 -1.8155193e-09 -2.298165e-09 -1.675294e-09 -127.17538 0 Loop time of 3.28131 on 1 procs for 997 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 = -127.174008778 -127.175378797 -127.175378797 Force two-norm initial, final = 0.54306 8.33248e-12 Force max component initial, final = 0.529366 4.74728e-12 Final line search alpha, max atom move = 1 4.74728e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5458 | 2.5458 | 2.5458 | 0.0 | 77.59 Neigh | 0.20173 | 0.20173 | 0.20173 | 0.0 | 6.15 Comm | 0.14014 | 0.14014 | 0.14014 | 0.0 | 4.27 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.010195 | 0.010195 | 0.010195 | 0.0 | 0.31 Other | | 0.3831 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 Neighbor list builds = 106 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 : 29739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29739 -127.15587 -127.15587 50.155907 -17.422396 0.64688772 167.24323 -127.15587 0 29800 -127.15647 -127.15647 -0.80933208 -2.7280325 -0.94542996 1.2454662 -127.15647 0 29900 -127.15648 -127.15648 0.40171574 -0.089381846 0.30322349 0.99130558 -127.15648 0 30000 -127.15648 -127.15648 0.12577922 0.32113632 -0.14198833 0.19818965 -127.15648 0 30100 -127.15648 -127.15648 -0.0026022237 -0.036432152 -0.017570276 0.046195757 -127.15648 0 30200 -127.15648 -127.15648 0.0029627903 0.0046705118 0.031495157 -0.027277298 -127.15648 0 30262 -127.15648 -127.15648 0.015025128 0.031181582 0.0093595462 0.0045342557 -127.15648 0 Loop time of 1.71502 on 1 procs for 523 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 = -127.155871351 -127.156484213 -127.156484213 Force two-norm initial, final = 0.355535 7.14905e-05 Force max component initial, final = 0.34548 6.44231e-05 Final line search alpha, max atom move = 1 6.44231e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3346 | 1.3346 | 1.3346 | 0.0 | 77.82 Neigh | 0.10399 | 0.10399 | 0.10399 | 0.0 | 6.06 Comm | 0.10439 | 0.10439 | 0.10439 | 0.0 | 6.09 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.04 Other | | 0.1713 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 30262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30262 -127.1463 -127.1463 27.69861 -8.0664217 0.68749716 90.474756 -127.1463 0 30300 -127.14646 -127.14646 -0.57389631 -3.3489543 0.47492917 1.1523362 -127.14646 0 30400 -127.14647 -127.14647 0.010882649 0.0093196571 0.0031460238 0.020182267 -127.14647 0 30500 -127.14647 -127.14647 -0.08948455 -0.085308235 -0.20748872 0.024343303 -127.14647 0 30600 -127.14647 -127.14647 -0.095433785 -0.075839652 -0.12995142 -0.080510283 -127.14647 0 30700 -127.14647 -127.14647 -0.00077087102 0.0035041605 0.0098340484 -0.015650822 -127.14647 0 30800 -127.14647 -127.14647 -0.0020212326 -0.0029919839 -0.00063361426 -0.0024380997 -127.14647 0 30900 -127.14647 -127.14647 -0.00018076379 0.00066275803 -0.0016579862 0.00045293685 -127.14647 0 31000 -127.14647 -127.14647 1.6756982e-07 -2.7928035e-05 -2.0467744e-05 4.8898488e-05 -127.14647 0 31100 -127.14647 -127.14647 1.9402557e-07 3.8609354e-07 8.7789194e-08 1.0819399e-07 -127.14647 0 31173 -127.14647 -127.14647 -3.6440037e-09 -2.0906182e-09 -3.7107699e-09 -5.1306229e-09 -127.14647 0 Loop time of 2.86047 on 1 procs for 911 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 = -127.146295605 -127.146471897 -127.146471897 Force two-norm initial, final = 0.191876 1.84334e-11 Force max component initial, final = 0.186924 1.06001e-11 Final line search alpha, max atom move = 1 1.06001e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3454 | 2.3454 | 2.3454 | 0.0 | 81.99 Neigh | 0.11682 | 0.11682 | 0.11682 | 0.0 | 4.08 Comm | 0.10324 | 0.10324 | 0.10324 | 0.0 | 3.61 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.04 Other | | 0.2937 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31173 -127.14512 -127.14512 5.6710632 3.2568701 0.36177614 13.394543 -127.14512 0 31200 -127.14512 -127.14512 0.23582518 0.41466862 0.40220161 -0.10939467 -127.14512 0 31300 -127.14512 -127.14512 0.039821279 0.15910503 -0.097431211 0.057790015 -127.14512 0 31400 -127.14512 -127.14512 0.065074106 0.20656829 0.0067386633 -0.018084638 -127.14512 0 31500 -127.14512 -127.14512 0.044862682 0.051749132 0.06924141 0.013597503 -127.14512 0 31600 -127.14512 -127.14512 -0.011412263 -0.010353927 -0.010183049 -0.013699814 -127.14512 0 31700 -127.14512 -127.14512 -0.00082170543 -0.0014259429 0.0008198923 -0.0018590657 -127.14512 0 31800 -127.14512 -127.14512 -0.00079802596 -0.00083585971 -0.00062005631 -0.00093816186 -127.14512 0 31900 -127.14512 -127.14512 -0.0003240742 -0.00054494667 -0.00010613478 -0.00032114115 -127.14512 0 32000 -127.14512 -127.14512 5.0280469e-11 4.9152988e-10 -1.8009404e-09 1.460252e-09 -127.14512 0 32037 -127.14512 -127.14512 6.5298831e-10 4.3547732e-10 8.5154341e-10 6.719442e-10 -127.14512 0 Loop time of 2.57845 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 = -127.145120968 -127.145124553 -127.145124553 Force two-norm initial, final = 0.0290075 3.25959e-12 Force max component initial, final = 0.0276759 1.75949e-12 Final line search alpha, max atom move = 1 1.75949e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2706 | 2.2706 | 2.2706 | 0.0 | 88.06 Neigh | 0.0071383 | 0.0071383 | 0.0071383 | 0.0 | 0.28 Comm | 0.075696 | 0.075696 | 0.075696 | 0.0 | 2.94 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.04 Other | | 0.2238 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51487 ave 51487 max 51487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51487 Ave neighs/atom = 443.853 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 : 32037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32037 -127.15231 -127.15231 -23.687161 3.2292422 -7.1011154 -67.189609 -127.15231 0 32100 -127.15241 -127.15241 1.5734059 3.9523866 2.5394115 -1.7715805 -127.15241 0 32200 -127.15241 -127.15241 0.001331804 0.016945454 -0.019716568 0.0067665259 -127.15241 0 32300 -127.15241 -127.15241 0.018543741 0.013720954 0.050413003 -0.0085027332 -127.15241 0 32400 -127.15241 -127.15241 0.0029387213 -0.011030291 0.0081818555 0.011664599 -127.15241 0 32500 -127.15241 -127.15241 0.00063183122 0.0011412748 0.0010603751 -0.00030615622 -127.15241 0 32600 -127.15241 -127.15241 9.191726e-07 8.2629234e-07 9.8606182e-07 9.4516364e-07 -127.15241 0 32700 -127.15241 -127.15241 4.6639795e-08 3.5754468e-08 3.8769674e-08 6.5395244e-08 -127.15241 0 32800 -127.15241 -127.15241 2.023476e-08 7.5271467e-09 2.6680882e-08 2.6496252e-08 -127.15241 0 32833 -127.15241 -127.15241 1.2800404e-09 2.7820535e-09 2.5570639e-09 -1.4989963e-09 -127.15241 0 Loop time of 2.50818 on 1 procs for 796 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 = -127.152314227 -127.152411421 -127.152411421 Force two-norm initial, final = 0.142679 9.14755e-12 Force max component initial, final = 0.13883 5.74796e-12 Final line search alpha, max atom move = 1 5.74796e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0933 | 2.0933 | 2.0933 | 0.0 | 83.46 Neigh | 0.10245 | 0.10245 | 0.10245 | 0.0 | 4.08 Comm | 0.073498 | 0.073498 | 0.073498 | 0.0 | 2.93 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.04 Other | | 0.2377 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51487 ave 51487 max 51487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51487 Ave neighs/atom = 443.853 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 : 32833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32833 -127.16804 -127.16804 -40.159528 13.621079 0.47792509 -134.57759 -127.16804 0 32900 -127.16846 -127.16846 -2.0371047 -9.4948508 15.223359 -11.839823 -127.16846 0 33000 -127.16847 -127.16847 0.041141563 -0.098415326 0.2604033 -0.038563285 -127.16847 0 33100 -127.16847 -127.16847 -0.39959439 -0.6073088 -0.35019 -0.24128438 -127.16847 0 33200 -127.16847 -127.16847 -0.0012001075 -0.00079930754 -0.00091151931 -0.0018894956 -127.16847 0 33266 -127.16847 -127.16847 -6.2524045e-05 0.00028910131 -0.00049947667 2.280323e-05 -127.16847 0 Loop time of 1.44824 on 1 procs for 433 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 = -127.168040438 -127.168470443 -127.168470443 Force two-norm initial, final = 0.286087 1.87407e-06 Force max component initial, final = 0.27805 1.03185e-06 Final line search alpha, max atom move = 1 1.03185e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0785 | 1.0785 | 1.0785 | 0.0 | 74.47 Neigh | 0.17488 | 0.17488 | 0.17488 | 0.0 | 12.08 Comm | 0.056958 | 0.056958 | 0.056958 | 0.0 | 3.93 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.04 Other | | 0.1373 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51487 ave 51487 max 51487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51487 Ave neighs/atom = 443.853 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 : 33266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33266 -127.1926 -127.1926 -66.536421 15.707389 -2.6618932 -212.65476 -127.1926 0 33300 -127.19356 -127.19356 6.2696815 11.120019 0.076157158 7.6128684 -127.19356 0 33400 -127.19365 -127.19365 -0.25864852 -0.26192379 -0.31609703 -0.19792473 -127.19365 0 33500 -127.19365 -127.19365 0.33249421 0.64203758 0.24354266 0.1119024 -127.19365 0 33600 -127.19365 -127.19365 0.056559319 0.13808071 0.00036315309 0.031234093 -127.19365 0 33700 -127.19365 -127.19365 -0.00021193434 0.00029258059 -0.00059750876 -0.00033087484 -127.19365 0 33800 -127.19365 -127.19365 6.9345143e-08 -2.0222895e-07 -2.7420271e-07 6.8446709e-07 -127.19365 0 33828 -127.19365 -127.19365 2.3575867e-09 2.2950889e-08 1.7896382e-08 -3.377451e-08 -127.19365 0 Loop time of 1.91227 on 1 procs for 562 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 = -127.192604171 -127.193654172 -127.193654172 Force two-norm initial, final = 0.450477 1.00499e-10 Force max component initial, final = 0.43931 6.97721e-11 Final line search alpha, max atom move = 1 6.97721e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4002 | 1.4002 | 1.4002 | 0.0 | 73.22 Neigh | 0.22566 | 0.22566 | 0.22566 | 0.0 | 11.80 Comm | 0.058176 | 0.058176 | 0.058176 | 0.0 | 3.04 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.04 Other | | 0.2274 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51519 ave 51519 max 51519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51519 Ave neighs/atom = 444.129 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 : 33828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33828 -127.2263 -127.2263 -87.349511 22.153579 0.47597003 -284.67808 -127.2263 0 33900 -127.22816 -127.22816 -4.8416524 2.9664294 -20.620588 3.1292011 -127.22816 0 34000 -127.22822 -127.22822 0.12438744 0.28972601 0.48179192 -0.39835562 -127.22822 0 34100 -127.22822 -127.22822 0.71558811 0.81155058 0.36165674 0.97355702 -127.22822 0 34200 -127.22822 -127.22822 0.037505826 0.10859915 -0.2946634 0.29858172 -127.22822 0 34300 -127.22822 -127.22822 -0.00099461306 0.019718468 -0.020987179 -0.0017151274 -127.22822 0 34400 -127.22822 -127.22822 -0.0010263291 -0.0040679247 0.010253842 -0.0092649043 -127.22822 0 34500 -127.22822 -127.22822 -0.0012970776 -0.0019898541 -0.0020364811 0.00013510252 -127.22822 0 34600 -127.22822 -127.22822 -2.4295989e-08 1.7124679e-06 -9.3132237e-07 -8.5403351e-07 -127.22822 0 34700 -127.22822 -127.22822 -1.1891831e-09 -9.2123749e-10 -2.2805023e-09 -3.6580946e-10 -127.22822 0 34757 -127.22822 -127.22822 -8.929024e-10 -2.4605121e-10 -4.9959182e-10 -1.9330642e-09 -127.22822 0 Loop time of 3.0439 on 1 procs for 929 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 = -127.226302455 -127.228223772 -127.228223772 Force two-norm initial, final = 0.603187 5.61985e-12 Force max component initial, final = 0.587979 3.99257e-12 Final line search alpha, max atom move = 1 3.99257e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3376 | 2.3376 | 2.3376 | 0.0 | 76.80 Neigh | 0.25288 | 0.25288 | 0.25288 | 0.0 | 8.31 Comm | 0.18393 | 0.18393 | 0.18393 | 0.0 | 6.04 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.04 Other | | 0.2681 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51519 ave 51519 max 51519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51519 Ave neighs/atom = 444.129 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34757 -127.26962 -127.26962 -111.36409 24.019768 -1.61164 -356.50038 -127.26962 0 34800 -127.27252 -127.27252 -9.0587301 37.795308 -5.3490115 -59.622487 -127.27252 0 34900 -127.27269 -127.27269 -5.4337038 2.4934033 -17.09425 -1.7002649 -127.27269 0 35000 -127.2727 -127.2727 -0.51866433 -0.63622333 -0.3363184 -0.58345126 -127.2727 0 35100 -127.2727 -127.2727 -0.074473936 -0.072158479 -0.32010447 0.16884114 -127.2727 0 35200 -127.2727 -127.2727 0.036287569 0.020985101 0.10667882 -0.018801213 -127.2727 0 35300 -127.2727 -127.2727 0.011164168 0.021114057 0.00033617941 0.012042269 -127.2727 0 35400 -127.2727 -127.2727 0.021174474 0.0031958215 0.030218183 0.030109418 -127.2727 0 35410 -127.2727 -127.2727 0.0045554557 0.0011337843 0.0059753872 0.0065571957 -127.2727 0 Loop time of 2.34772 on 1 procs for 653 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 = -127.269623817 -127.272702845 -127.272702845 Force two-norm initial, final = 0.754848 2.33594e-05 Force max component initial, final = 0.736123 1.35396e-05 Final line search alpha, max atom move = 1 1.35396e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.758 | 1.758 | 1.758 | 0.0 | 74.88 Neigh | 0.26184 | 0.26184 | 0.26184 | 0.0 | 11.15 Comm | 0.076285 | 0.076285 | 0.076285 | 0.0 | 3.25 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.04 Other | | 0.2506 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51678 ave 51678 max 51678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51678 Ave neighs/atom = 445.5 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35410 -127.32319 -127.32319 -132.64866 27.345594 0.47556595 -425.76715 -127.32319 0 35500 -127.3276 -127.3276 -2.0118281 -2.9875442 20.751776 -23.799717 -127.3276 0 35600 -127.3277 -127.3277 2.3237259 -2.0151838 -2.706685 11.693046 -127.3277 0 35700 -127.3277 -127.3277 0.024504143 -0.83405019 0.44182272 0.4657399 -127.3277 0 35800 -127.3277 -127.3277 -0.66277308 -0.96445589 -0.42084873 -0.60301464 -127.3277 0 35900 -127.3277 -127.3277 -0.04875588 -0.17922505 -0.057267407 0.090224821 -127.3277 0 36000 -127.3277 -127.3277 -0.0036985475 -0.0045256446 -0.0028664355 -0.0037035623 -127.3277 0 36100 -127.3277 -127.3277 -0.0013780729 -0.0013328067 -0.0011393897 -0.0016620223 -127.3277 0 36200 -127.3277 -127.3277 -6.7652764e-07 -6.5774893e-07 -6.6532776e-07 -7.0650624e-07 -127.3277 0 36300 -127.3277 -127.3277 -7.4108499e-09 -1.1553251e-08 -2.8039711e-09 -7.8753272e-09 -127.3277 0 36354 -127.3277 -127.3277 -7.3937797e-09 -1.4391597e-08 5.2428997e-09 -1.3032642e-08 -127.3277 0 Loop time of 3.1292 on 1 procs for 944 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 = -127.323194776 -127.327699883 -127.327699883 Force two-norm initial, final = 0.901453 4.17578e-11 Force max component initial, final = 0.878849 2.9693e-11 Final line search alpha, max atom move = 1 2.9693e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4314 | 2.4314 | 2.4314 | 0.0 | 77.70 Neigh | 0.31871 | 0.31871 | 0.31871 | 0.0 | 10.19 Comm | 0.098589 | 0.098589 | 0.098589 | 0.0 | 3.15 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.04 Other | | 0.2791 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51694 ave 51694 max 51694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51694 Ave neighs/atom = 445.638 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36354 -127.38757 -127.38757 -158.03868 22.224982 -0.42120856 -495.91982 -127.38757 0 36400 -127.3935 -127.3935 -36.165071 -68.555087 -0.05695614 -39.883171 -127.3935 0 36500 -127.39378 -127.39378 -3.3122284 -0.76043944 -11.72761 2.5513645 -127.39378 0 36600 -127.3938 -127.3938 -0.7839459 -1.0855986 0.1544743 -1.4207134 -127.3938 0 36700 -127.3938 -127.3938 -0.19247228 -0.042706874 -0.46719692 -0.067513042 -127.3938 0 36800 -127.3938 -127.3938 -0.011046339 -0.10486644 0.033300775 0.038426642 -127.3938 0 36900 -127.3938 -127.3938 -0.036956943 -0.030789365 -0.11151548 0.031434017 -127.3938 0 37000 -127.3938 -127.3938 0.037600357 -0.022948069 0.05038649 0.085362649 -127.3938 0 37100 -127.3938 -127.3938 0.022762626 0.017294237 0.058022611 -0.0070289692 -127.3938 0 37200 -127.3938 -127.3938 0.0032670796 0.0047848257 0.0012716028 0.0037448102 -127.3938 0 37259 -127.3938 -127.3938 -0.00051842844 -0.002425493 0.00032065609 0.0005495516 -127.3938 0 Loop time of 3.13615 on 1 procs for 905 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 = -127.387567268 -127.393804275 -127.393804275 Force two-norm initial, final = 1.04887 5.236e-06 Force max component initial, final = 1.02324 5.00188e-06 Final line search alpha, max atom move = 1 5.00188e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4329 | 2.4329 | 2.4329 | 0.0 | 77.58 Neigh | 0.21877 | 0.21877 | 0.21877 | 0.0 | 6.98 Comm | 0.12926 | 0.12926 | 0.12926 | 0.0 | 4.12 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.04 Other | | 0.3538 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51758 ave 51758 max 51758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51758 Ave neighs/atom = 446.19 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37259 -127.46321 -127.46321 -182.12359 16.301389 -1.2370392 -561.43511 -127.46321 0 37300 -127.47098 -127.47098 -1.1162105 8.5425344 -11.089116 -0.8020501 -127.47098 0 37400 -127.47141 -127.47141 -0.3936565 0.44998149 0.8647628 -2.4957138 -127.47141 0 37500 -127.47141 -127.47141 -1.5245597 -3.8757849 1.6947839 -2.3926782 -127.47141 0 37600 -127.47142 -127.47142 0.1842282 0.40067154 0.12528075 0.026732309 -127.47142 0 37700 -127.47142 -127.47142 -0.00026999921 -0.0039405726 0.0022299482 0.00090062679 -127.47142 0 37800 -127.47142 -127.47142 -7.5959792e-05 4.9178808e-05 0.0011436124 -0.0014206706 -127.47142 0 37900 -127.47142 -127.47142 0.0015863381 0.0015836104 0.00231937 0.0008560338 -127.47142 0 37967 -127.47142 -127.47142 -7.3742164e-06 5.1000246e-05 -8.4884685e-05 1.176179e-05 -127.47142 0 Loop time of 2.42447 on 1 procs for 708 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 = -127.463209818 -127.471415423 -127.471415423 Force two-norm initial, final = 1.18688 2.10579e-07 Force max component initial, final = 1.15786 1.74976e-07 Final line search alpha, max atom move = 1 1.74976e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8747 | 1.8747 | 1.8747 | 0.0 | 77.32 Neigh | 0.30672 | 0.30672 | 0.30672 | 0.0 | 12.65 Comm | 0.056983 | 0.056983 | 0.056983 | 0.0 | 2.35 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.04 Other | | 0.185 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51704 ave 51704 max 51704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51704 Ave neighs/atom = 445.724 Neighbor list builds = 124 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 : 37967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37967 -127.55029 -127.55029 -203.11039 5.9518351 5.0484785 -620.33148 -127.55029 0 38000 -127.55954 -127.55954 13.900329 14.810435 23.631035 3.2595175 -127.55954 0 38100 -127.56046 -127.56046 -7.8893348 -31.228639 4.1054529 3.4551812 -127.56046 0 38200 -127.56053 -127.56053 0.53070008 0.48548959 1.9951651 -0.88855444 -127.56053 0 38300 -127.56053 -127.56053 -0.43214754 -0.17233866 -1.5028239 0.37871998 -127.56053 0 38400 -127.56053 -127.56053 0.21968539 0.28292237 0.10925783 0.26687599 -127.56053 0 38500 -127.56053 -127.56053 0.018800544 0.0095452761 0.023305974 0.023550382 -127.56053 0 38600 -127.56053 -127.56053 0.00015390558 0.000140922 -2.9243321e-05 0.00035003807 -127.56053 0 38700 -127.56053 -127.56053 6.4049897e-07 -4.8645914e-05 5.0016041e-05 5.5136984e-07 -127.56053 0 38792 -127.56053 -127.56053 7.3316211e-09 9.5014077e-09 4.72791e-09 7.7655455e-09 -127.56053 0 Loop time of 2.90877 on 1 procs for 825 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 = -127.550289651 -127.560531237 -127.560531237 Force two-norm initial, final = 1.3111 3.75286e-11 Force max component initial, final = 1.27863 1.9571e-11 Final line search alpha, max atom move = 1 1.9571e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1905 | 2.1905 | 2.1905 | 0.0 | 75.31 Neigh | 0.38305 | 0.38305 | 0.38305 | 0.0 | 13.17 Comm | 0.10671 | 0.10671 | 0.10671 | 0.0 | 3.67 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.04 Other | | 0.2272 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 446.103 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38792 -127.64795 -127.64795 -223.97947 -13.217367 9.340818 -668.06187 -127.64795 0 38800 -127.65606 -127.65606 33.128405 -23.993205 -26.155651 149.53407 -127.65606 0 38900 -127.66004 -127.66004 -44.625134 -103.6976 20.098341 -50.276144 -127.66004 0 39000 -127.6601 -127.6601 0.071065782 0.27603018 0.11596789 -0.17880072 -127.6601 0 39100 -127.6601 -127.6601 -0.0762853 -0.22687507 -0.064731878 0.062751046 -127.6601 0 39200 -127.6601 -127.6601 -0.14748728 -0.062302778 -0.24317079 -0.13698828 -127.6601 0 39300 -127.6601 -127.6601 -0.0010729429 -0.0046906767 0.00048428692 0.00098756099 -127.6601 0 39400 -127.6601 -127.6601 -2.8223045e-05 -1.0014602e-05 -3.8453862e-05 -3.6200671e-05 -127.6601 0 39500 -127.6601 -127.6601 -3.5588792e-09 -1.1069359e-07 -6.8210064e-08 1.6822702e-07 -127.6601 0 39600 -127.6601 -127.6601 -8.2205754e-08 -1.0445656e-07 -6.3722275e-08 -7.8438426e-08 -127.6601 0 39680 -127.6601 -127.6601 3.805349e-09 3.5420415e-09 6.8143074e-09 1.0596982e-09 -127.6601 0 Loop time of 2.99555 on 1 procs for 888 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 = -127.647946087 -127.660103043 -127.660103043 Force two-norm initial, final = 1.41241 1.60256e-11 Force max component initial, final = 1.3762 1.40294e-11 Final line search alpha, max atom move = 1 1.40294e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4015 | 2.4015 | 2.4015 | 0.0 | 80.17 Neigh | 0.2356 | 0.2356 | 0.2356 | 0.0 | 7.87 Comm | 0.10521 | 0.10521 | 0.10521 | 0.0 | 3.51 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.04 Other | | 0.2519 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51782 ave 51782 max 51782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51782 Ave neighs/atom = 446.397 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 : 39680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39680 -127.75383 -127.75383 -234.67641 -33.267615 21.295337 -692.05694 -127.75383 0 39700 -127.76519 -127.76519 -88.361529 -2.7610065 32.936634 -295.26021 -127.76519 0 39800 -127.76718 -127.76718 -7.2297526 -12.732094 -1.995742 -6.9614218 -127.76718 0 39900 -127.76722 -127.76722 0.17514236 -0.11750445 0.37296343 0.2699681 -127.76722 0 40000 -127.76722 -127.76722 -0.27602292 -0.2645294 -0.32142191 -0.24211745 -127.76722 0 40100 -127.76722 -127.76722 0.00021387512 0.0011894353 -0.0027159446 0.0021681346 -127.76722 0 40167 -127.76722 -127.76722 0.0035399639 -0.010062431 -0.025357362 0.046039684 -127.76722 0 Loop time of 1.87521 on 1 procs for 487 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 = -127.753829632 -127.767218796 -127.767218796 Force two-norm initial, final = 1.46546 0.000113094 Force max component initial, final = 1.42473 9.47885e-05 Final line search alpha, max atom move = 1 9.47885e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3286 | 1.3286 | 1.3286 | 0.0 | 70.85 Neigh | 0.36204 | 0.36204 | 0.36204 | 0.0 | 19.31 Comm | 0.05752 | 0.05752 | 0.05752 | 0.0 | 3.07 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.03 Other | | 0.1263 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51766 ave 51766 max 51766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51766 Ave neighs/atom = 446.259 Neighbor list builds = 156 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40167 -127.86285 -127.86285 -236.24002 -63.21696 37.370665 -682.87378 -127.86285 0 40200 -127.87514 -127.87514 -29.929105 -57.133981 3.5447868 -36.198121 -127.87514 0 40300 -127.8762 -127.8762 -4.1216225 -5.2323344 -0.14415823 -6.988375 -127.8762 0 40400 -127.87624 -127.87624 -0.51548581 -0.52769098 -0.4695783 -0.54918815 -127.87624 0 40500 -127.87624 -127.87624 -0.41808749 -0.99019652 0.11427222 -0.37833817 -127.87624 0 40600 -127.87624 -127.87624 0.03973658 0.025864093 0.023404841 0.069940808 -127.87624 0 40700 -127.87624 -127.87624 0.0009574799 0.001400884 0.00051413873 0.00095741698 -127.87624 0 40796 -127.87624 -127.87624 1.4802269e-08 5.0947431e-08 -7.5544207e-09 1.0137961e-09 -127.87624 0 Loop time of 2.26457 on 1 procs for 629 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.862846275 -127.876239008 -127.876239008 Force two-norm initial, final = 1.45215 4.65476e-10 Force max component initial, final = 1.40493 1.05138e-10 Final line search alpha, max atom move = 1 1.05138e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5987 | 1.5987 | 1.5987 | 0.0 | 70.60 Neigh | 0.40419 | 0.40419 | 0.40419 | 0.0 | 17.85 Comm | 0.055465 | 0.055465 | 0.055465 | 0.0 | 2.45 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.03 Other | | 0.2053 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51831 ave 51831 max 51831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51831 Ave neighs/atom = 446.819 Neighbor list builds = 178 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40796 -127.9666 -127.9666 -223.46054 -99.268505 57.074416 -628.18752 -127.9666 0 40800 -127.97217 -127.97217 -274.21653 260.47454 -162.32908 -920.79506 -127.97217 0 40900 -127.97781 -127.97781 8.0536204 87.666772 0.17382101 -63.679732 -127.97781 0 41000 -127.97792 -127.97792 -0.38411322 0.3165242 0.19080828 -1.6596721 -127.97792 0 41100 -127.97793 -127.97793 -0.77539063 -0.23947863 -0.8057838 -1.2809095 -127.97793 0 41200 -127.97793 -127.97793 0.10634403 0.11546558 0.089830184 0.11373632 -127.97793 0 41300 -127.97793 -127.97793 0.010855606 0.039088349 -0.0075572542 0.0010357241 -127.97793 0 41400 -127.97793 -127.97793 0.0025707566 -0.0012797753 0.009920099 -0.00092805386 -127.97793 0 41500 -127.97793 -127.97793 0.0015488688 -0.00051124827 -0.0023459928 0.0075038474 -127.97793 0 41530 -127.97793 -127.97793 -1.3489005e-05 -0.00020714236 -0.00035175992 0.00051843527 -127.97793 0 Loop time of 2.43468 on 1 procs for 734 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 = -127.966596304 -127.977927437 -127.977927437 Force two-norm initial, final = 1.34937 1.63455e-06 Force max component initial, final = 1.29162 1.06609e-06 Final line search alpha, max atom move = 1 1.06609e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8761 | 1.8761 | 1.8761 | 0.0 | 77.06 Neigh | 0.25449 | 0.25449 | 0.25449 | 0.0 | 10.45 Comm | 0.071652 | 0.071652 | 0.071652 | 0.0 | 2.94 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.04 Other | | 0.2314 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 126 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41530 -128.05286 -128.05286 -183.90719 -136.95395 90.943817 -505.71144 -128.05286 0 41600 -128.05993 -128.05993 0.33366636 -25.18296 -0.64627259 26.830232 -128.05993 0 41700 -128.06015 -128.06015 -4.1217996 -5.4465524 -1.1003425 -5.8185039 -128.06015 0 41800 -128.06018 -128.06018 -0.42784182 -2.2599445 -1.2544156 2.2308347 -128.06018 0 41900 -128.06018 -128.06018 0.18856571 0.023185906 0.36672473 0.1757865 -128.06018 0 42000 -128.06018 -128.06018 -0.0016610292 -0.0023682225 0.067321268 -0.069936133 -128.06018 0 42100 -128.06018 -128.06018 -0.00012230103 -0.00041054181 0.0040112622 -0.0039676235 -128.06018 0 42200 -128.06018 -128.06018 0.00023397867 0.00046994966 0.0022829268 -0.0020509405 -128.06018 0 42300 -128.06018 -128.06018 3.6554765e-05 -4.761701e-05 1.8688512e-05 0.00013859279 -128.06018 0 42400 -128.06018 -128.06018 9.9596383e-05 3.804751e-05 0.00029753239 -3.6790754e-05 -128.06018 0 42500 -128.06018 -128.06018 -4.1433136e-07 -2.8167442e-07 -1.652122e-07 -7.9610744e-07 -128.06018 0 42600 -128.06018 -128.06018 -2.3214433e-08 -1.1201169e-09 1.1179763e-09 -6.9641159e-08 -128.06018 0 Loop time of 3.58163 on 1 procs for 1070 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 = -128.05286228 -128.060178608 -128.060178608 Force two-norm initial, final = 1.12203 1.4412e-10 Force max component initial, final = 1.03922 1.43127e-10 Final line search alpha, max atom move = 1 1.43127e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8496 | 2.8496 | 2.8496 | 0.0 | 79.56 Neigh | 0.29548 | 0.29548 | 0.29548 | 0.0 | 8.25 Comm | 0.10923 | 0.10923 | 0.10923 | 0.0 | 3.05 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.04 Other | | 0.3257 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 158 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 : 42600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42600 -128.10898 -128.10898 -119.76177 -170.44285 129.999 -318.84147 -128.10898 0 42700 -128.11189 -128.11189 -4.5641962 -8.4859621 0.78397397 -5.9906004 -128.11189 0 42800 -128.1119 -128.1119 2.3708279 0.8884423 2.4185615 3.80548 -128.1119 0 42900 -128.1119 -128.1119 -0.38944995 -0.314059 -1.4241167 0.56982579 -128.1119 0 43000 -128.1119 -128.1119 0.22859195 0.15750472 -0.0064712346 0.53474237 -128.1119 0 43100 -128.1119 -128.1119 -0.0010013217 -0.0016929129 -0.0011942751 -0.00011677729 -128.1119 0 43145 -128.1119 -128.1119 -0.0016740391 -0.0024859653 -0.0010111466 -0.0015250053 -128.1119 0 Loop time of 1.88498 on 1 procs for 545 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 = -128.108980974 -128.111904257 -128.111904257 Force two-norm initial, final = 0.805912 6.36027e-06 Force max component initial, final = 0.654931 5.10595e-06 Final line search alpha, max atom move = 1 5.10595e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4498 | 1.4498 | 1.4498 | 0.0 | 76.91 Neigh | 0.17712 | 0.17712 | 0.17712 | 0.0 | 9.40 Comm | 0.10553 | 0.10553 | 0.10553 | 0.0 | 5.60 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.04 Other | | 0.1517 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 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 : 43145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43145 -128.12793 -128.12793 -38.189524 -176.90918 164.76297 -102.42236 -128.12793 0 43200 -128.1283 -128.1283 -1.1351539 0.23797632 -2.3333205 -1.3101175 -128.1283 0 43300 -128.12831 -128.12831 0.010008332 -1.3199109 0.81161957 0.53831637 -128.12831 0 43400 -128.12831 -128.12831 0.057734697 0.0071807747 -0.022267927 0.18829124 -128.12831 0 43500 -128.12831 -128.12831 0.054618439 0.055757983 0.068191209 0.039906126 -128.12831 0 43590 -128.12831 -128.12831 0.004081611 0.0014428292 0.0048698087 0.0059321951 -128.12831 0 Loop time of 1.48658 on 1 procs for 445 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 = -128.12793075 -128.128311475 -128.128311475 Force two-norm initial, final = 0.541777 1.60588e-05 Force max component initial, final = 0.363296 1.21825e-05 Final line search alpha, max atom move = 1 1.21825e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1419 | 1.1419 | 1.1419 | 0.0 | 76.81 Neigh | 0.1741 | 0.1741 | 0.1741 | 0.0 | 11.71 Comm | 0.036711 | 0.036711 | 0.036711 | 0.0 | 2.47 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0089993 | 0.0089993 | 0.0089993 | 0.0 | 0.61 Other | | 0.1248 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52033 ave 52033 max 52033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52033 Ave neighs/atom = 448.56 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 : 43590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43590 -128.12305 -128.12305 12.548574 2.3558902 1.9129329 33.376898 -128.12305 0 43600 -128.12308 -128.12308 -8.2889289 -11.20983 -5.4734953 -8.1834617 -128.12308 0 43700 -128.12308 -128.12308 0.069650921 0.22005094 0.092275319 -0.10337349 -128.12308 0 43800 -128.12308 -128.12308 -0.16921658 -0.27128019 -0.12572641 -0.11064314 -128.12308 0 43885 -128.12308 -128.12308 0.0046038934 -0.0047302018 0.010303362 0.0082385197 -128.12308 0 Loop time of 0.944402 on 1 procs for 295 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 = -128.123054469 -128.123084272 -128.123084272 Force two-norm initial, final = 0.0709689 4.2771e-05 Force max component initial, final = 0.0685366 2.11577e-05 Final line search alpha, max atom move = 1 2.11577e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79107 | 0.79107 | 0.79107 | 0.0 | 83.76 Neigh | 0.023729 | 0.023729 | 0.023729 | 0.0 | 2.51 Comm | 0.040386 | 0.040386 | 0.040386 | 0.0 | 4.28 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.04 Other | | 0.08875 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 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 : 43885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43885 -128.10724 -128.10724 37.827454 -169.88364 182.55973 100.80627 -128.10724 0 43900 -128.10755 -128.10755 3.0615463 2.9050989 6.2127802 0.066759934 -128.10755 0 44000 -128.1076 -128.1076 1.6562222 -0.52883576 5.3137248 0.18377752 -128.1076 0 44100 -128.1076 -128.1076 -0.20850627 -0.198805 -0.16686708 -0.25984674 -128.1076 0 44200 -128.1076 -128.1076 0.0014961376 0.0011942494 0.0011014194 0.0021927439 -128.1076 0 44266 -128.1076 -128.1076 0.00026148701 0.00051297245 0.00023849377 3.2994815e-05 -128.1076 0 Loop time of 1.28748 on 1 procs for 381 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 = -128.107236851 -128.107596786 -128.107596786 Force two-norm initial, final = 0.554815 1.6266e-06 Force max component initial, final = 0.37488 1.05374e-06 Final line search alpha, max atom move = 1 1.05374e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95794 | 0.95794 | 0.95794 | 0.0 | 74.40 Neigh | 0.14812 | 0.14812 | 0.14812 | 0.0 | 11.50 Comm | 0.05749 | 0.05749 | 0.05749 | 0.0 | 4.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.03 Other | | 0.1234 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 44266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44266 -128.07114 -128.07114 88.052196 -150.80176 183.26312 231.69523 -128.07114 0 44300 -128.07248 -128.07248 -1.7997339 -1.7582525 -5.1548006 1.5138514 -128.07248 0 44400 -128.07257 -128.07257 0.38299153 0.67650479 0.57167068 -0.099200881 -128.07257 0 44500 -128.07257 -128.07257 0.45685891 0.031647808 0.66879146 0.67013748 -128.07257 0 44600 -128.07257 -128.07257 0.10105313 0.17606801 0.17964465 -0.052553264 -128.07257 0 44700 -128.07257 -128.07257 -0.0039813153 -0.0059664932 -0.0021871907 -0.003790262 -128.07257 0 44800 -128.07257 -128.07257 -0.0025971627 -0.00018199152 -0.0039554729 -0.0036540238 -128.07257 0 44900 -128.07257 -128.07257 -0.004927745 0.013547452 -0.0029680499 -0.025362637 -128.07257 0 44913 -128.07257 -128.07257 0.00079868698 -0.00098307157 0.0023043641 0.0010747684 -128.07257 0 Loop time of 2.16624 on 1 procs for 647 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 = -128.071138811 -128.072569209 -128.072569209 Force two-norm initial, final = 0.691618 1.32291e-05 Force max component initial, final = 0.475813 4.73216e-06 Final line search alpha, max atom move = 1 4.73216e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6917 | 1.6917 | 1.6917 | 0.0 | 78.09 Neigh | 0.189 | 0.189 | 0.189 | 0.0 | 8.72 Comm | 0.081714 | 0.081714 | 0.081714 | 0.0 | 3.77 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.04 Other | | 0.2029 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 44913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44913 -128.02714 -128.02714 116.25124 -119.8655 170.6698 297.94942 -128.02714 0 45000 -128.02929 -128.02929 3.7835043 8.7135368 7.5206439 -4.8836676 -128.02929 0 45100 -128.02932 -128.02932 0.58949196 1.1611001 0.59565743 0.01171836 -128.02932 0 45200 -128.02932 -128.02932 0.50639996 0.49782743 0.35242674 0.66894572 -128.02932 0 45300 -128.02932 -128.02932 0.12579858 0.021536424 0.18196281 0.17389651 -128.02932 0 45400 -128.02932 -128.02932 -0.00067376311 0.0027889197 0.0140922 -0.018902409 -128.02932 0 45473 -128.02932 -128.02932 0.0018733411 -0.0053883323 0.0015840013 0.0094243544 -128.02932 0 Loop time of 1.93321 on 1 procs for 560 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 = -128.027140025 -128.029321067 -128.029321067 Force two-norm initial, final = 0.762011 2.50334e-05 Force max component initial, final = 0.611978 1.93564e-05 Final line search alpha, max atom move = 1 1.93564e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5094 | 1.5094 | 1.5094 | 0.0 | 78.08 Neigh | 0.21799 | 0.21799 | 0.21799 | 0.0 | 11.28 Comm | 0.069138 | 0.069138 | 0.069138 | 0.0 | 3.58 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.03 Other | | 0.1356 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 45473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45473 -127.98416 -127.98416 117.76126 -98.017236 146.77625 304.52477 -127.98416 0 45500 -127.9861 -127.9861 -44.597685 -89.104707 -75.633002 30.944656 -127.9861 0 45600 -127.98633 -127.98633 3.0781539 -0.1487627 3.8913763 5.4918481 -127.98633 0 45700 -127.98634 -127.98634 -0.0089424049 0.0032975672 -0.040748051 0.010623269 -127.98634 0 45800 -127.98634 -127.98634 -0.19970586 -0.24677447 -0.21837497 -0.13396813 -127.98634 0 45900 -127.98634 -127.98634 0.042058682 0.13697078 0.027013345 -0.037808073 -127.98634 0 46000 -127.98634 -127.98634 0.019632872 0.0067152545 0.02323386 0.0289495 -127.98634 0 46100 -127.98634 -127.98634 0.0075616601 0.0036434412 0.014496687 0.0045448517 -127.98634 0 46200 -127.98634 -127.98634 -0.003127114 -0.0080568193 -0.0068527118 0.0055281892 -127.98634 0 46300 -127.98634 -127.98634 2.0180159e-08 -3.9445056e-07 1.6015914e-06 -1.1466004e-06 -127.98634 0 46394 -127.98634 -127.98634 2.4633578e-09 -8.4533326e-10 6.3525663e-09 1.8828404e-09 -127.98634 0 Loop time of 2.8547 on 1 procs for 921 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 = -127.984163851 -127.986341439 -127.986341439 Force two-norm initial, final = 0.738602 1.63586e-11 Force max component initial, final = 0.625628 1.30529e-11 Final line search alpha, max atom move = 1 1.30529e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2738 | 2.2738 | 2.2738 | 0.0 | 79.65 Neigh | 0.19644 | 0.19644 | 0.19644 | 0.0 | 6.88 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 3.52 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.04 Other | | 0.2824 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 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 : 46394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46394 -127.94728 -127.94728 96.63272 -77.279536 111.57644 255.60125 -127.94728 0 46400 -127.94834 -127.94834 -35.218984 -142.29514 63.595877 -26.957688 -127.94834 0 46500 -127.94888 -127.94888 0.37010012 1.3175722 2.3858073 -2.5930791 -127.94888 0 46600 -127.94889 -127.94889 0.28653099 0.37526172 0.51593781 -0.031606572 -127.94889 0 46700 -127.94889 -127.94889 -0.12465628 0.24128351 -0.61742394 0.0021715763 -127.94889 0 46800 -127.94889 -127.94889 0.1018392 0.015068776 0.13494004 0.15550879 -127.94889 0 46900 -127.94889 -127.94889 0.0014640543 0.0016525695 0.00086478711 0.0018748063 -127.94889 0 47000 -127.94889 -127.94889 0.00011430781 9.7546654e-05 0.00018106076 6.4316024e-05 -127.94889 0 47016 -127.94889 -127.94889 -2.6800351e-06 -2.228263e-05 -5.4811261e-06 1.9723651e-05 -127.94889 0 Loop time of 1.98747 on 1 procs for 622 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 = -127.947277932 -127.948889763 -127.948889763 Force two-norm initial, final = 0.608764 6.61956e-08 Force max component initial, final = 0.525241 4.58023e-08 Final line search alpha, max atom move = 1 4.58023e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.538 | 1.538 | 1.538 | 0.0 | 77.39 Neigh | 0.20868 | 0.20868 | 0.20868 | 0.0 | 10.50 Comm | 0.070797 | 0.070797 | 0.070797 | 0.0 | 3.56 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.04 Other | | 0.169 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51875 ave 51875 max 51875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51875 Ave neighs/atom = 447.198 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47016 -127.91913 -127.91913 76.705941 -53.316324 84.342359 199.09179 -127.91913 0 47100 -127.92008 -127.92008 -1.6334011 20.464281 -26.631536 1.2670516 -127.92008 0 47200 -127.92009 -127.92009 1.017955 0.29633091 1.4847755 1.2727585 -127.92009 0 47300 -127.92009 -127.92009 -0.062324712 -0.47604164 0.12743125 0.16163625 -127.92009 0 47400 -127.92009 -127.92009 0.0043789019 0.018168525 0.078090983 -0.083122802 -127.92009 0 47500 -127.92009 -127.92009 -0.022989177 -0.018551273 -0.027225941 -0.023190316 -127.92009 0 47600 -127.92009 -127.92009 -3.9524104e-08 -5.7614787e-07 2.401133e-08 4.3356423e-07 -127.92009 0 47700 -127.92009 -127.92009 6.4728323e-10 -4.3204189e-09 3.956069e-09 2.3061996e-09 -127.92009 0 47723 -127.92009 -127.92009 1.9569318e-09 3.0320634e-09 2.8840069e-09 -4.5274858e-11 -127.92009 0 Loop time of 2.22994 on 1 procs for 707 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 = -127.919129092 -127.920092783 -127.920092783 Force two-norm initial, final = 0.468432 1.03851e-11 Force max component initial, final = 0.409199 6.23325e-12 Final line search alpha, max atom move = 1 6.23325e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8014 | 1.8014 | 1.8014 | 0.0 | 80.78 Neigh | 0.11521 | 0.11521 | 0.11521 | 0.0 | 5.17 Comm | 0.08306 | 0.08306 | 0.08306 | 0.0 | 3.72 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.04 Other | | 0.2293 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 47723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47723 -127.90135 -127.90135 48.228768 -31.194121 49.568089 126.31234 -127.90135 0 47800 -127.90173 -127.90173 -2.0545642 -0.26867136 -3.0016246 -2.8933967 -127.90173 0 47900 -127.90174 -127.90174 -0.095857623 -0.19973639 -0.10664859 0.018812107 -127.90174 0 48000 -127.90174 -127.90174 -0.0074865388 -0.14507125 -0.098504288 0.22111593 -127.90174 0 48100 -127.90174 -127.90174 0.15211656 0.3564497 -0.26317173 0.3630717 -127.90174 0 48200 -127.90174 -127.90174 0.0063168316 0.025261024 -0.00029097327 -0.0060195561 -127.90174 0 48208 -127.90174 -127.90174 0.0052541393 0.017196686 -0.00080208731 -0.0006321812 -127.90174 0 Loop time of 1.58179 on 1 procs for 485 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 = -127.90134533 -127.901739581 -127.901739581 Force two-norm initial, final = 0.293124 3.60207e-05 Force max component initial, final = 0.259655 3.53552e-05 Final line search alpha, max atom move = 1 3.53552e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2626 | 1.2626 | 1.2626 | 0.0 | 79.82 Neigh | 0.1348 | 0.1348 | 0.1348 | 0.0 | 8.52 Comm | 0.07884 | 0.07884 | 0.07884 | 0.0 | 4.98 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.04 Other | | 0.1048 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 48208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48208 -127.8945 -127.8945 17.546965 -14.435406 18.505279 48.571021 -127.8945 0 48300 -127.89456 -127.89456 0.063583819 -0.12541219 0.04604547 0.27011818 -127.89456 0 48400 -127.89456 -127.89456 0.049393874 0.025864437 0.1124004 0.0099167842 -127.89456 0 48500 -127.89456 -127.89456 0.011081096 0.028851611 -0.0085661645 0.012957843 -127.89456 0 48600 -127.89456 -127.89456 -3.8040045e-06 0.00032331444 -0.00036542209 3.0695641e-05 -127.89456 0 48700 -127.89456 -127.89456 -1.1894999e-09 -5.1694818e-09 -2.2991254e-09 3.9001075e-09 -127.89456 0 48756 -127.89456 -127.89456 -1.3078445e-09 -2.2743999e-09 -3.3663042e-10 -1.3125032e-09 -127.89456 0 Loop time of 1.69683 on 1 procs for 548 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 = -127.894503018 -127.894563863 -127.894563863 Force two-norm initial, final = 0.11365 5.71628e-12 Force max component initial, final = 0.0998557 4.67611e-12 Final line search alpha, max atom move = 1 4.67611e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 85.84 Neigh | 0.060566 | 0.060566 | 0.060566 | 0.0 | 3.57 Comm | 0.030972 | 0.030972 | 0.030972 | 0.0 | 1.83 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.04 Other | | 0.1479 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 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 : 48756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48756 -127.89881 -127.89881 -11.269854 4.9694159 -10.81928 -27.959698 -127.89881 0 48800 -127.89883 -127.89883 -0.47243782 -0.99465328 -0.33470863 -0.087951559 -127.89883 0 48900 -127.89883 -127.89883 0.181441 0.16861397 0.0059345531 0.36977448 -127.89883 0 49000 -127.89883 -127.89883 0.0091684172 0.01188621 0.0071150725 0.0085039691 -127.89883 0 49100 -127.89883 -127.89883 0.00077135851 9.9215201e-05 0.00054503762 0.0016698227 -127.89883 0 49193 -127.89883 -127.89883 -1.4943411e-05 -1.9127542e-05 -1.1399976e-05 -1.4302714e-05 -127.89883 0 Loop time of 1.2735 on 1 procs for 437 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 = -127.898814113 -127.898833103 -127.898833103 Force two-norm initial, final = 0.0639221 6.81865e-08 Force max component initial, final = 0.0574837 3.93241e-08 Final line search alpha, max atom move = 1 3.93241e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0276 | 1.0276 | 1.0276 | 0.0 | 80.69 Neigh | 0.040977 | 0.040977 | 0.040977 | 0.0 | 3.22 Comm | 0.024814 | 0.024814 | 0.024814 | 0.0 | 1.95 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.04 Other | | 0.1795 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51990 ave 51990 max 51990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51990 Ave neighs/atom = 448.19 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 : 49193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49193 -127.9141 -127.9141 -39.468956 24.258481 -39.602497 -103.06285 -127.9141 0 49200 -127.91428 -127.91428 -3.2762944 -11.505154 -13.139054 14.815325 -127.91428 0 49300 -127.91436 -127.91436 2.2043356 1.4070958 0.70101289 4.504898 -127.91436 0 49400 -127.91437 -127.91437 0.44836197 0.78645876 0.24115656 0.31747058 -127.91437 0 49500 -127.91437 -127.91437 0.033096037 -0.050066358 0.0020326494 0.14732182 -127.91437 0 49600 -127.91437 -127.91437 -0.040256659 -0.031657288 0.0044795652 -0.093592255 -127.91437 0 49700 -127.91437 -127.91437 -0.011156152 -0.030594184 0.017508973 -0.020383244 -127.91437 0 49800 -127.91437 -127.91437 -3.749137e-05 -0.00023302563 -0.00010373787 0.00022428938 -127.91437 0 49900 -127.91437 -127.91437 -1.5743343e-05 -1.5441538e-05 -1.5663808e-05 -1.6124684e-05 -127.91437 0 50000 -127.91437 -127.91437 8.8518833e-09 -1.030423e-08 -1.6553949e-08 5.3413829e-08 -127.91437 0 50067 -127.91437 -127.91437 -1.5218497e-09 -9.335905e-10 -3.8657218e-09 2.3376335e-10 -127.91437 0 Loop time of 2.67633 on 1 procs for 874 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 = -127.914100469 -127.914366606 -127.914366606 Force two-norm initial, final = 0.237822 1.40202e-11 Force max component initial, final = 0.211887 7.94694e-12 Final line search alpha, max atom move = 1 7.94694e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1462 | 2.1462 | 2.1462 | 0.0 | 80.19 Neigh | 0.10911 | 0.10911 | 0.10911 | 0.0 | 4.08 Comm | 0.092519 | 0.092519 | 0.092519 | 0.0 | 3.46 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.04 Other | | 0.3272 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 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 : 50067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50067 -127.93991 -127.93991 -62.92782 48.617659 -67.671676 -169.72944 -127.93991 0 50100 -127.94059 -127.94059 9.8400694 -14.69361 19.296321 24.917497 -127.94059 0 50200 -127.94066 -127.94066 0.63434479 -4.2344911 2.5803636 3.5571618 -127.94066 0 50300 -127.94066 -127.94066 -0.084851515 -0.090464497 -0.22111895 0.057028908 -127.94066 0 50400 -127.94066 -127.94066 -0.055922992 -0.044250501 -0.26479157 0.1412731 -127.94066 0 50500 -127.94066 -127.94066 0.031747813 0.063220847 0.012651326 0.019371267 -127.94066 0 50600 -127.94066 -127.94066 0.066735098 0.077910469 0.060460039 0.061834785 -127.94066 0 50700 -127.94066 -127.94066 0.010453897 0.0098719547 0.013416383 0.0080733519 -127.94066 0 50800 -127.94066 -127.94066 -5.2568704e-05 0.00017607141 0.00018419786 -0.00051797538 -127.94066 0 50900 -127.94066 -127.94066 -1.220978e-06 -1.9031043e-05 1.6363346e-05 -9.9523624e-07 -127.94066 0 51000 -127.94066 -127.94066 5.8006609e-09 3.3544377e-08 -2.4487077e-08 8.3446826e-09 -127.94066 0 51059 -127.94066 -127.94066 1.0330441e-08 4.6044757e-09 1.4760655e-08 1.1626193e-08 -127.94066 0 Loop time of 3.33012 on 1 procs for 992 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 = -127.939914236 -127.940662105 -127.940662105 Force two-norm initial, final = 0.397727 4.22613e-11 Force max component initial, final = 0.348916 3.03404e-11 Final line search alpha, max atom move = 1 3.03404e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.779 | 2.779 | 2.779 | 0.0 | 83.45 Neigh | 0.14477 | 0.14477 | 0.14477 | 0.0 | 4.35 Comm | 0.11022 | 0.11022 | 0.11022 | 0.0 | 3.31 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.04 Other | | 0.2947 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 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 : 51059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51059 -127.97492 -127.97492 -84.758303 64.988199 -94.443365 -224.81974 -127.97492 0 51100 -127.97613 -127.97613 24.139489 37.832439 12.265253 22.320774 -127.97613 0 51200 -127.97628 -127.97628 -0.40948968 0.62878476 -1.1064187 -0.75083508 -127.97628 0 51300 -127.97628 -127.97628 -0.087050016 -0.12351869 -0.20994967 0.072318317 -127.97628 0 51400 -127.97628 -127.97628 -0.28391116 -0.28738579 0.095147205 -0.6594949 -127.97628 0 51500 -127.97628 -127.97628 -0.0029271613 -0.004721166 -0.0075386776 0.0034783598 -127.97628 0 51600 -127.97628 -127.97628 -1.1256803e-05 2.1608982e-05 9.4213992e-06 -6.4800789e-05 -127.97628 0 51700 -127.97628 -127.97628 -6.7849672e-07 2.213275e-06 -3.3379104e-06 -9.108548e-07 -127.97628 0 51800 -127.97628 -127.97628 -4.2069091e-07 -6.2324119e-07 -2.686991e-07 -3.7013245e-07 -127.97628 0 51893 -127.97628 -127.97628 2.01925e-10 2.0080464e-09 -3.7342923e-10 -1.0288422e-09 -127.97628 0 Loop time of 2.80427 on 1 procs for 834 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 = -127.974924853 -127.976281246 -127.976281246 Force two-norm initial, final = 0.530904 5.21e-12 Force max component initial, final = 0.462102 4.12629e-12 Final line search alpha, max atom move = 1 4.12629e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2803 | 2.2803 | 2.2803 | 0.0 | 81.31 Neigh | 0.17621 | 0.17621 | 0.17621 | 0.0 | 6.28 Comm | 0.096468 | 0.096468 | 0.096468 | 0.0 | 3.44 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.04 Other | | 0.25 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52038 ave 52038 max 52038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52038 Ave neighs/atom = 448.603 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 : 51893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51893 -128.01661 -128.01661 -99.22661 86.259977 -120.91058 -263.02923 -128.01661 0 51900 -128.01786 -128.01786 -8.7497622 -37.736559 -31.692378 43.17965 -128.01786 0 52000 -128.0185 -128.0185 -0.41568304 2.4119294 -6.7472291 3.0882506 -128.0185 0 52100 -128.01851 -128.01851 -1.5845504 -2.4475626 -0.5922207 -1.7138681 -128.01851 0 52200 -128.01851 -128.01851 0.1036958 -0.40988864 0.21123283 0.50974323 -128.01851 0 52300 -128.01851 -128.01851 -0.01921455 -0.065672184 0.06832772 -0.060299185 -128.01851 0 52400 -128.01851 -128.01851 0.0046850391 0.0016500131 0.0061522408 0.0062528634 -128.01851 0 52500 -128.01851 -128.01851 2.2018841e-05 0.00019654876 -3.5055989e-05 -9.5436245e-05 -128.01851 0 52600 -128.01851 -128.01851 2.6682068e-07 2.5363769e-07 5.4259843e-07 4.2259058e-09 -128.01851 0 52694 -128.01851 -128.01851 3.031834e-08 3.4432445e-08 1.6683887e-08 3.9838689e-08 -128.01851 0 Loop time of 2.67873 on 1 procs for 801 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 = -128.016610582 -128.018508196 -128.018508196 Force two-norm initial, final = 0.634887 1.15728e-10 Force max component initial, final = 0.540537 8.18742e-11 Final line search alpha, max atom move = 1 8.18742e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.077 | 2.077 | 2.077 | 0.0 | 77.54 Neigh | 0.19389 | 0.19389 | 0.19389 | 0.0 | 7.24 Comm | 0.083256 | 0.083256 | 0.083256 | 0.0 | 3.11 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.04 Other | | 0.3234 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 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 : 52694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52694 -128.06065 -128.06065 -106.84368 107.03631 -145.33872 -282.22862 -128.06065 0 52700 -128.06202 -128.06202 -72.961214 -60.520673 -124.61091 -33.752059 -128.06202 0 52800 -128.06276 -128.06276 -5.345649 -4.2249144 -17.281211 5.4691786 -128.06276 0 52900 -128.06277 -128.06277 -0.6983003 -0.27939746 -1.6434317 -0.17207173 -128.06277 0 53000 -128.06277 -128.06277 -0.44734687 -0.57893821 -0.40913917 -0.35396323 -128.06277 0 53100 -128.06277 -128.06277 -0.039966161 -0.049779664 -0.021264973 -0.048853846 -128.06277 0 53200 -128.06277 -128.06277 -0.039166239 -0.037800782 -0.019770343 -0.059927591 -128.06277 0 53300 -128.06277 -128.06277 -0.020290721 -0.0043756607 -0.021155571 -0.035340932 -128.06277 0 53400 -128.06277 -128.06277 0.064797725 0.059030348 0.067174665 0.06818816 -128.06277 0 53500 -128.06277 -128.06277 -0.00019533536 -0.0019364085 2.9241195e-05 0.0013211613 -128.06277 0 53600 -128.06277 -128.06277 6.0675042e-08 1.9125582e-06 -2.4395092e-07 -1.4865822e-06 -128.06277 0 53700 -128.06277 -128.06277 -1.8084149e-08 1.0314275e-07 -1.0491825e-07 -5.2476946e-08 -128.06277 0 53784 -128.06277 -128.06277 3.8997562e-10 3.6171035e-10 -8.2529825e-10 1.6335148e-09 -128.06277 0 Loop time of 3.51089 on 1 procs for 1090 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 = -128.06065265 -128.062769964 -128.062769964 Force two-norm initial, final = 0.702246 7.09835e-12 Force max component initial, final = 0.579867 3.35642e-12 Final line search alpha, max atom move = 1 3.35642e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8092 | 2.8092 | 2.8092 | 0.0 | 80.01 Neigh | 0.23846 | 0.23846 | 0.23846 | 0.0 | 6.79 Comm | 0.14293 | 0.14293 | 0.14293 | 0.0 | 4.07 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.013493 | 0.013493 | 0.013493 | 0.0 | 0.38 Other | | 0.3065 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 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 : 53784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53784 -128.09983 -128.09983 -90.571155 131.28549 -165.20814 -237.79082 -128.09983 0 53800 -128.10115 -128.10115 -33.057385 -17.790276 -37.056237 -44.325642 -128.10115 0 53900 -128.10145 -128.10145 -0.32870338 -5.1879996 -2.1776371 6.3795265 -128.10145 0 54000 -128.10145 -128.10145 -0.07359743 -0.4420455 -0.8581212 1.0793744 -128.10145 0 54100 -128.10145 -128.10145 0.56728706 0.2579104 0.4754743 0.96847648 -128.10145 0 54200 -128.10145 -128.10145 -0.11095728 0.00049490369 -0.088455617 -0.24491112 -128.10145 0 54300 -128.10145 -128.10145 0.016663546 0.076555876 -0.047745015 0.021179779 -128.10145 0 54400 -128.10145 -128.10145 0.00029446344 -0.0012188827 0.00054905679 0.0015532162 -128.10145 0 54500 -128.10145 -128.10145 -0.00011336466 -0.00024521194 8.277791e-05 -0.00017765995 -128.10145 0 54600 -128.10145 -128.10145 2.2472633e-06 2.822789e-06 2.6429702e-06 1.2760306e-06 -128.10145 0 54700 -128.10145 -128.10145 -1.9409462e-09 -3.4153849e-09 -2.8832535e-09 4.7579977e-10 -128.10145 0 54716 -128.10145 -128.10145 -4.1091573e-09 -9.8674271e-10 -4.9620604e-09 -6.3786689e-09 -128.10145 0 Loop time of 3.04239 on 1 procs for 932 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 = -128.099828297 -128.101452408 -128.101452408 Force two-norm initial, final = 0.664357 1.71746e-11 Force max component initial, final = 0.488453 1.31033e-11 Final line search alpha, max atom move = 1 1.31033e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4122 | 2.4122 | 2.4122 | 0.0 | 79.28 Neigh | 0.22639 | 0.22639 | 0.22639 | 0.0 | 7.44 Comm | 0.11508 | 0.11508 | 0.11508 | 0.0 | 3.78 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.04 Other | | 0.2874 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52063 ave 52063 max 52063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52063 Ave neighs/atom = 448.819 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54716 -128.12341 -128.12341 -52.560851 157.73165 -175.36738 -140.04683 -128.12341 0 54800 -128.12402 -128.12402 2.5572662 -3.2396208 10.225306 0.68611364 -128.12402 0 54900 -128.12403 -128.12403 -0.01163536 0.63312271 -0.41929665 -0.24873214 -128.12403 0 55000 -128.12403 -128.12403 0.085847444 -0.27205074 0.009938658 0.51965442 -128.12403 0 55100 -128.12403 -128.12403 4.7201741e-05 0.00022305019 -0.00029954701 0.00021810205 -128.12403 0 55182 -128.12403 -128.12403 -5.570882e-10 -2.8234532e-07 3.0542459e-07 -2.4750534e-08 -128.12403 0 Loop time of 1.65822 on 1 procs for 466 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 = -128.123406656 -128.124032311 -128.124032311 Force two-norm initial, final = 0.567987 1.33337e-09 Force max component initial, final = 0.360159 6.27344e-10 Final line search alpha, max atom move = 1 6.27344e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2688 | 1.2688 | 1.2688 | 0.0 | 76.52 Neigh | 0.15267 | 0.15267 | 0.15267 | 0.0 | 9.21 Comm | 0.056519 | 0.056519 | 0.056519 | 0.0 | 3.41 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.04 Other | | 0.1795 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52039 ave 52039 max 52039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52039 Ave neighs/atom = 448.612 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 : 55182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55182 -128.11903 -128.11903 12.019004 176.95569 -172.53558 31.636904 -128.11903 0 55200 -128.11915 -128.11915 -1.7819733 2.6015247 4.567741 -12.515186 -128.11915 0 55300 -128.11915 -128.11915 0.020789104 -0.11154038 0.04993172 0.12397597 -128.11915 0 55400 -128.11915 -128.11915 0.0015631992 0.004059641 -0.0010088921 0.0016388488 -128.11915 0 55500 -128.11915 -128.11915 -0.00037163125 -0.00018947298 -0.00056783338 -0.00035758739 -128.11915 0 55600 -128.11915 -128.11915 -1.2392884e-06 -1.2356186e-06 -1.2106464e-06 -1.2716003e-06 -128.11915 0 55601 -128.11915 -128.11915 1.4296798e-07 3.6197306e-06 3.7319611e-06 -6.9227877e-06 -128.11915 0 Loop time of 1.34219 on 1 procs for 419 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 = -128.119026127 -128.119148782 -128.119148782 Force two-norm initial, final = 0.511926 1.78339e-08 Force max component initial, final = 0.363382 1.4216e-08 Final line search alpha, max atom move = 1 1.4216e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 85.01 Neigh | 0.028536 | 0.028536 | 0.028536 | 0.0 | 2.13 Comm | 0.024287 | 0.024287 | 0.024287 | 0.0 | 1.81 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.04 Other | | 0.1478 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52041 ave 52041 max 52041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52041 Ave neighs/atom = 448.629 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 : 55601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55601 -128.07767 -128.07767 99.038684 184.57585 -153.32124 265.86144 -128.07767 0 55700 -128.07951 -128.07951 -3.4491858 -15.330491 3.0790837 1.9038501 -128.07951 0 55800 -128.07952 -128.07952 -0.26321424 -0.04595653 -0.37082613 -0.37286005 -128.07952 0 55900 -128.07952 -128.07952 0.016364377 -0.09487582 -0.030802871 0.17477182 -128.07952 0 56000 -128.07952 -128.07952 0.011200115 -0.0079089739 0.0072302844 0.034279035 -128.07952 0 56100 -128.07952 -128.07952 0.0043872078 0.0052841847 0.0061609489 0.0017164899 -128.07952 0 56200 -128.07952 -128.07952 0.00070142273 -2.9957678e-05 0.00010542396 0.0020288019 -128.07952 0 56300 -128.07952 -128.07952 1.573972e-05 9.7999843e-06 2.7459026e-05 9.9601498e-06 -128.07952 0 56400 -128.07952 -128.07952 9.0072792e-10 -9.1678128e-09 1.4330309e-08 -2.460312e-09 -128.07952 0 56429 -128.07952 -128.07952 -4.1028525e-09 -4.252236e-09 -3.0874543e-09 -4.9688671e-09 -128.07952 0 Loop time of 2.84309 on 1 procs for 828 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 = -128.077665974 -128.079521829 -128.079521829 Force two-norm initial, final = 0.748234 2.07778e-11 Force max component initial, final = 0.545964 1.02032e-11 Final line search alpha, max atom move = 1 1.02032e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2965 | 2.2965 | 2.2965 | 0.0 | 80.78 Neigh | 0.16086 | 0.16086 | 0.16086 | 0.0 | 5.66 Comm | 0.067759 | 0.067759 | 0.067759 | 0.0 | 2.38 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.04 Other | | 0.3167 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 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 : 56429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56429 -128.00025 -128.00025 188.78406 171.71545 -122.07056 516.70728 -128.00025 0 56500 -128.00653 -128.00653 -8.9610172 -10.046451 -13.398515 -3.4380852 -128.00653 0 56600 -128.0066 -128.0066 -0.6396883 -1.1865497 0.019608051 -0.7521233 -128.0066 0 56700 -128.0066 -128.0066 1.1877114 2.1157835 1.1374844 0.30986619 -128.0066 0 56800 -128.0066 -128.0066 0.002017929 0.0070179518 -0.016376102 0.015411938 -128.0066 0 56900 -128.0066 -128.0066 -0.015831557 -0.018387853 -0.0047947243 -0.024312095 -128.0066 0 57000 -128.0066 -128.0066 0.00019071739 0.0002943163 3.1184479e-05 0.0002466514 -128.0066 0 57100 -128.0066 -128.0066 6.6640384e-06 -7.4935794e-06 4.7266973e-05 -1.9781279e-05 -128.0066 0 57200 -128.0066 -128.0066 -7.9241855e-08 -1.4651788e-07 -2.1332398e-08 -6.9875292e-08 -128.0066 0 57210 -128.0066 -128.0066 6.7367713e-10 2.8697785e-09 -6.8302564e-10 -1.6572146e-10 -128.0066 0 Loop time of 2.53932 on 1 procs for 781 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 = -128.000249811 -128.006598384 -128.006598384 Force two-norm initial, final = 1.17659 1.95227e-11 Force max component initial, final = 1.06129 5.89609e-12 Final line search alpha, max atom move = 1 5.89609e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0709 | 2.0709 | 2.0709 | 0.0 | 81.55 Neigh | 0.15698 | 0.15698 | 0.15698 | 0.0 | 6.18 Comm | 0.094502 | 0.094502 | 0.094502 | 0.0 | 3.72 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.04 Other | | 0.2158 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52089 ave 52089 max 52089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52089 Ave neighs/atom = 449.043 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 : 57210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57210 -127.89834 -127.89834 260.27714 139.63932 -86.864804 728.0569 -127.89834 0 57300 -127.90989 -127.90989 -8.0908656 -8.2430255 -14.516285 -1.513286 -127.90989 0 57400 -127.91002 -127.91002 -1.4116547 0.12581989 -0.070372259 -4.2904116 -127.91002 0 57500 -127.91002 -127.91002 1.069355 1.0226256 1.4646532 0.72078604 -127.91002 0 57600 -127.91003 -127.91003 0.032034973 -0.091155098 0.10480916 0.082450853 -127.91003 0 57700 -127.91003 -127.91003 0.013423558 0.028033582 -0.016002322 0.028239414 -127.91003 0 57800 -127.91003 -127.91003 0.03990171 -0.0037309736 0.11649165 0.0069444519 -127.91003 0 57900 -127.91003 -127.91003 0.00057614203 0.0011225259 0.001621282 -0.0010153818 -127.91003 0 58000 -127.91003 -127.91003 3.5559259e-08 -3.4453276e-07 5.6345352e-07 -1.1224298e-07 -127.91003 0 58100 -127.91003 -127.91003 2.3204974e-09 -3.9611257e-09 6.9083403e-09 4.0142776e-09 -127.91003 0 58109 -127.91003 -127.91003 -2.4263347e-10 -1.0475571e-09 2.8476397e-10 3.4892776e-11 -127.91003 0 Loop time of 3.07532 on 1 procs for 899 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 = -127.898339989 -127.910026488 -127.910026488 Force two-norm initial, final = 1.57719 8.159e-12 Force max component initial, final = 1.49594 2.15358e-12 Final line search alpha, max atom move = 1 2.15358e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3007 | 2.3007 | 2.3007 | 0.0 | 74.81 Neigh | 0.39657 | 0.39657 | 0.39657 | 0.0 | 12.90 Comm | 0.092258 | 0.092258 | 0.092258 | 0.0 | 3.00 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.03 Other | | 0.2845 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52027 ave 52027 max 52027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52027 Ave neighs/atom = 448.509 Neighbor list builds = 176 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 : 58109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58109 -127.78709 -127.78709 295.71684 97.004995 -56.429151 846.57469 -127.78709 0 58200 -127.80211 -127.80211 3.8340747 6.4075113 2.5159328 2.5787801 -127.80211 0 58300 -127.80225 -127.80225 1.4271164 2.1545281 0.42941262 1.6974086 -127.80225 0 58400 -127.80225 -127.80225 -0.3037143 0.38693088 -1.1856357 -0.1124381 -127.80225 0 58500 -127.80225 -127.80225 0.014971197 0.028147793 -0.010958362 0.02772416 -127.80225 0 58600 -127.80225 -127.80225 -0.020523498 -0.030433577 -0.019146296 -0.011990623 -127.80225 0 58700 -127.80225 -127.80225 0.0082316825 0.011627733 0.0094973333 0.0035699816 -127.80225 0 58794 -127.80225 -127.80225 -0.00015313899 -0.0003712823 8.6539235e-05 -0.00017467391 -127.80225 0 Loop time of 2.4133 on 1 procs for 685 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 = -127.78709438 -127.802249403 -127.802249403 Force two-norm initial, final = 1.80608 1.47975e-06 Force max component initial, final = 1.74034 7.6379e-07 Final line search alpha, max atom move = 1 7.6379e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.787 | 1.787 | 1.787 | 0.0 | 74.05 Neigh | 0.27467 | 0.27467 | 0.27467 | 0.0 | 11.38 Comm | 0.067367 | 0.067367 | 0.067367 | 0.0 | 2.79 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.03 Other | | 0.2833 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51929 ave 51929 max 51929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51929 Ave neighs/atom = 447.664 Neighbor list builds = 121 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 : 58794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58794 -127.67773 -127.67773 305.94301 59.904633 -32.882593 890.80699 -127.67773 0 58800 -127.68858 -127.68858 -105.30069 -108.68292 -138.18949 -69.029663 -127.68858 0 58900 -127.69373 -127.69373 6.2448306 15.724814 -18.644672 21.65435 -127.69373 0 59000 -127.69384 -127.69384 -1.453819 0.86139003 -0.46169249 -4.7611545 -127.69384 0 59100 -127.69384 -127.69384 1.3478319 2.3843036 0.88852337 0.77066861 -127.69384 0 59200 -127.69384 -127.69384 -0.73394482 -0.50700519 -0.74496592 -0.94986334 -127.69384 0 59300 -127.69384 -127.69384 -0.057449568 -0.037487275 -0.10556395 -0.02929748 -127.69384 0 59400 -127.69384 -127.69384 -0.018030841 -0.040722376 -0.013457081 8.6933183e-05 -127.69384 0 59500 -127.69384 -127.69384 -0.022451112 -0.02140416 -0.022874457 -0.02307472 -127.69384 0 59600 -127.69384 -127.69384 -2.2867404e-06 4.7044234e-06 -6.3124971e-06 -5.2521475e-06 -127.69384 0 59700 -127.69384 -127.69384 -8.3869578e-06 -1.438255e-05 -1.7870437e-06 -8.9912795e-06 -127.69384 0 59800 -127.69384 -127.69384 -8.0302584e-09 -3.483238e-09 -3.6260131e-09 -1.6981524e-08 -127.69384 0 59824 -127.69384 -127.69384 -2.206388e-09 -5.0793404e-09 -2.2899772e-09 7.5015372e-10 -127.69384 0 Loop time of 3.30498 on 1 procs for 1030 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 = -127.677725355 -127.693839601 -127.693839601 Force two-norm initial, final = 1.88895 1.27954e-11 Force max component initial, final = 1.83236 1.0456e-11 Final line search alpha, max atom move = 1 1.0456e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6876 | 2.6876 | 2.6876 | 0.0 | 81.32 Neigh | 0.27713 | 0.27713 | 0.27713 | 0.0 | 8.39 Comm | 0.10828 | 0.10828 | 0.10828 | 0.0 | 3.28 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.04 Other | | 0.2304 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 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 : 59824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59824 -127.57667 -127.57667 286.27773 16.934992 -18.32919 860.22739 -127.57667 0 59900 -127.59127 -127.59127 0.95968153 5.2664967 -16.484059 14.096606 -127.59127 0 60000 -127.59151 -127.59151 3.846295 10.167319 -1.0850488 2.4566153 -127.59151 0 60100 -127.59151 -127.59151 0.55783132 0.99437442 0.33358079 0.34553876 -127.59151 0 60200 -127.59151 -127.59151 -0.0067130981 0.0087092694 0.0081635701 -0.037012134 -127.59151 0 60300 -127.59151 -127.59151 -0.00012000948 -0.00031099009 -0.00031683737 0.00026779902 -127.59151 0 60400 -127.59151 -127.59151 1.3905207e-05 -2.6505583e-05 7.1576198e-06 6.1063586e-05 -127.59151 0 60500 -127.59151 -127.59151 1.0392171e-06 1.222509e-06 9.2961746e-07 9.6552473e-07 -127.59151 0 60591 -127.59151 -127.59151 -2.7484144e-08 -5.2581645e-08 -3.3025066e-08 3.1542776e-09 -127.59151 0 Loop time of 2.32603 on 1 procs for 767 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 = -127.576670662 -127.591514953 -127.591514953 Force two-norm initial, final = 1.81985 1.29137e-10 Force max component initial, final = 1.7706 1.08309e-10 Final line search alpha, max atom move = 1 1.08309e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.738 | 1.738 | 1.738 | 0.0 | 74.72 Neigh | 0.23592 | 0.23592 | 0.23592 | 0.0 | 10.14 Comm | 0.077218 | 0.077218 | 0.077218 | 0.0 | 3.32 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.013636 | 0.013636 | 0.013636 | 0.0 | 0.59 Other | | 0.2611 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60591 -127.48624 -127.48624 263.56434 -1.7822846 -8.4153353 800.89064 -127.48624 0 60600 -127.4962 -127.4962 246.89557 457.40513 315.24258 -31.960998 -127.4962 0 60700 -127.49887 -127.49887 -8.4480349 -26.029008 -28.899706 29.58461 -127.49887 0 60800 -127.49894 -127.49894 0.55430097 0.75206783 0.27367047 0.6371646 -127.49894 0 60900 -127.49894 -127.49894 0.043791258 0.063265365 0.0065956907 0.06151272 -127.49894 0 61000 -127.49894 -127.49894 0.084246767 -0.1721642 0.048276743 0.37662776 -127.49894 0 61100 -127.49894 -127.49894 0.065674416 0.001293705 0.066488005 0.12924154 -127.49894 0 61200 -127.49894 -127.49894 0.080766387 -0.085914845 0.073410243 0.25480376 -127.49894 0 61300 -127.49894 -127.49894 -0.038826789 -0.098720141 0.0083793417 -0.026139568 -127.49894 0 61400 -127.49894 -127.49894 0.016188189 0.029562178 0.030950388 -0.011947999 -127.49894 0 61500 -127.49894 -127.49894 0.0041529669 -0.010291745 0.0020288837 0.020721762 -127.49894 0 61600 -127.49894 -127.49894 -0.00028506283 -0.00093622418 -0.0014735082 0.0015545439 -127.49894 0 61700 -127.49894 -127.49894 0.00011494496 0.00012073628 9.4337861e-05 0.00012976073 -127.49894 0 61800 -127.49894 -127.49894 9.9973975e-08 -6.2347186e-08 3.462673e-07 1.6001811e-08 -127.49894 0 61900 -127.49894 -127.49894 -1.0646986e-09 -1.573445e-09 3.0089761e-11 -1.6507406e-09 -127.49894 0 61919 -127.49894 -127.49894 -2.9013168e-09 6.8502087e-09 -6.5721787e-09 -8.9819805e-09 -127.49894 0 Loop time of 3.07488 on 1 procs for 1328 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 = -127.486244968 -127.498943838 -127.498943838 Force two-norm initial, final = 1.69307 2.7235e-11 Force max component initial, final = 1.6495 1.84985e-11 Final line search alpha, max atom move = 1 1.84985e-11 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4772 | 2.4772 | 2.4772 | 0.0 | 80.56 Neigh | 0.19803 | 0.19803 | 0.19803 | 0.0 | 6.44 Comm | 0.1205 | 0.1205 | 0.1205 | 0.0 | 3.92 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.0069315 | 0.0069315 | 0.0069315 | 0.0 | 0.23 Other | | 0.2719 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51780 ave 51780 max 51780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51780 Ave neighs/atom = 446.379 Neighbor list builds = 141 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61919 -127.40749 -127.40749 234.79501 -15.775375 -2.9720819 723.13249 -127.40749 0 62000 -127.41747 -127.41747 7.0509927 3.5333304 14.370117 3.249531 -127.41747 0 62100 -127.41771 -127.41771 -0.29765247 -0.81099379 -0.19023565 0.10827203 -127.41771 0 62200 -127.41771 -127.41771 0.16039366 0.13678988 0.38165456 -0.037263461 -127.41771 0 62300 -127.41771 -127.41771 0.0065579763 0.053742767 -0.013240358 -0.020828481 -127.41771 0 62400 -127.41771 -127.41771 0.0010969482 0.0017998208 -0.00030803618 0.00179906 -127.41771 0 62500 -127.41771 -127.41771 0.00013130892 -0.00075177042 0.00020111241 0.00094458476 -127.41771 0 62517 -127.41771 -127.41771 -5.3668911e-05 -0.00024444542 4.7336132e-05 3.6102558e-05 -127.41771 0 Loop time of 1.41266 on 1 procs for 598 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 = -127.40748583 -127.41771229 -127.41771229 Force two-norm initial, final = 1.5281 5.50633e-07 Force max component initial, final = 1.49025 5.04082e-07 Final line search alpha, max atom move = 1 5.04082e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 73.74 Neigh | 0.20225 | 0.20225 | 0.20225 | 0.0 | 14.32 Comm | 0.064331 | 0.064331 | 0.064331 | 0.0 | 4.55 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.05 Other | | 0.1036 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62517 -127.34036 -127.34036 200.29602 -24.787924 -0.41359189 626.08959 -127.34036 0 62600 -127.34797 -127.34797 -41.646433 -46.653688 -51.551349 -26.734263 -127.34797 0 62700 -127.34811 -127.34811 -0.68919005 -0.51314702 -0.59102186 -0.96340128 -127.34811 0 62800 -127.34812 -127.34812 -0.32325008 -0.33037609 -0.12851944 -0.51085471 -127.34812 0 62900 -127.34812 -127.34812 -0.026724997 -0.099495671 -0.019327665 0.038648346 -127.34812 0 63000 -127.34812 -127.34812 0.018582458 0.039731667 0.0050146964 0.01100101 -127.34812 0 63100 -127.34812 -127.34812 1.2293987e-05 6.9315788e-05 -1.4400588e-05 -1.8033239e-05 -127.34812 0 63200 -127.34812 -127.34812 -3.8206853e-05 -2.8293481e-05 -2.7586299e-05 -5.874078e-05 -127.34812 0 63300 -127.34812 -127.34812 4.3933236e-10 -3.4703657e-09 -2.3138341e-09 7.1021969e-09 -127.34812 0 63307 -127.34812 -127.34812 -3.6041766e-10 -6.7613588e-09 9.1469915e-09 -3.4668857e-09 -127.34812 0 Loop time of 1.85519 on 1 procs for 790 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 = -127.340358181 -127.348117868 -127.348117868 Force two-norm initial, final = 1.32383 5.08116e-11 Force max component initial, final = 1.29099 1.88694e-11 Final line search alpha, max atom move = 1 1.88694e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.367 | 1.367 | 1.367 | 0.0 | 73.69 Neigh | 0.21081 | 0.21081 | 0.21081 | 0.0 | 11.36 Comm | 0.071298 | 0.071298 | 0.071298 | 0.0 | 3.84 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.05 Other | | 0.2049 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51674 ave 51674 max 51674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51674 Ave neighs/atom = 445.466 Neighbor list builds = 173 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63307 -127.28415 -127.28415 166.43197 -30.210374 1.1283731 528.37792 -127.28415 0 63400 -127.28969 -127.28969 4.8928813 7.743578 -0.053789293 6.9888552 -127.28969 0 63500 -127.28975 -127.28975 0.09969811 0.46874813 -0.82207802 0.65242422 -127.28975 0 63600 -127.28975 -127.28975 0.23903153 0.23136429 0.25482291 0.23090738 -127.28975 0 63700 -127.28976 -127.28976 -0.0095011815 -0.011414528 -0.011047851 -0.0060411656 -127.28976 0 63800 -127.28976 -127.28976 -0.013447474 -0.0048203399 0.012099141 -0.047621225 -127.28976 0 63900 -127.28976 -127.28976 -2.723902e-05 0.00093433942 -0.00078479786 -0.00023125862 -127.28976 0 64000 -127.28976 -127.28976 4.6637892e-06 1.682388e-05 -8.3379915e-05 8.0547402e-05 -127.28976 0 64100 -127.28976 -127.28976 -3.6830751e-08 -1.4873272e-08 -1.8385365e-09 -9.3780444e-08 -127.28976 0 64193 -127.28976 -127.28976 -3.630299e-10 -1.4434427e-09 -1.0682717e-09 1.4226247e-09 -127.28976 0 Loop time of 2.04295 on 1 procs for 886 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 = -127.2841541 -127.289755073 -127.289755073 Force two-norm initial, final = 1.11819 5.32297e-12 Force max component initial, final = 1.09005 2.97927e-12 Final line search alpha, max atom move = 1 2.97927e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6003 | 1.6003 | 1.6003 | 0.0 | 78.33 Neigh | 0.13859 | 0.13859 | 0.13859 | 0.0 | 6.78 Comm | 0.08785 | 0.08785 | 0.08785 | 0.0 | 4.30 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.05 Other | | 0.2149 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51610 ave 51610 max 51610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51610 Ave neighs/atom = 444.914 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64193 -127.23826 -127.23826 133.98325 -31.964885 0.51732778 433.3973 -127.23826 0 64200 -127.24075 -127.24075 0.68500011 -5.6838288 3.0545984 4.6842308 -127.24075 0 64300 -127.24206 -127.24206 2.7677508 4.3047916 1.2600316 2.7384291 -127.24206 0 64400 -127.24208 -127.24208 -0.25036558 -0.47860634 0.075213737 -0.34770414 -127.24208 0 64500 -127.24208 -127.24208 0.15505715 0.38089665 -0.022218126 0.10649292 -127.24208 0 64600 -127.24208 -127.24208 0.063284281 0.0052090131 0.07317233 0.1114715 -127.24208 0 64700 -127.24208 -127.24208 0.011378344 -0.018772894 0.018127888 0.034780038 -127.24208 0 64800 -127.24208 -127.24208 0.00013061989 0.00016083922 0.00015585344 7.5166995e-05 -127.24208 0 64900 -127.24208 -127.24208 -0.00011873722 -8.2319945e-05 -0.00013622006 -0.00013767167 -127.24208 0 65000 -127.24208 -127.24208 -9.9710878e-10 -7.6087089e-10 -3.6681875e-10 -1.8636367e-09 -127.24208 0 65026 -127.24208 -127.24208 -1.1291543e-09 2.9666399e-10 -2.9751154e-09 -7.0901137e-10 -127.24208 0 Loop time of 2.04635 on 1 procs for 833 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 = -127.238264507 -127.242081311 -127.242081311 Force two-norm initial, final = 0.918128 7.87329e-12 Force max component initial, final = 0.894492 6.14234e-12 Final line search alpha, max atom move = 1 6.14234e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6967 | 1.6967 | 1.6967 | 0.0 | 82.91 Neigh | 0.097826 | 0.097826 | 0.097826 | 0.0 | 4.78 Comm | 0.091338 | 0.091338 | 0.091338 | 0.0 | 4.46 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.05 Other | | 0.1593 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51546 ave 51546 max 51546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51546 Ave neighs/atom = 444.362 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 : 65026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65026 -127.20214 -127.20214 105.19645 -28.203882 1.5749227 342.2183 -127.20214 0 65100 -127.20451 -127.20451 -1.4494959 -1.218091 -1.8962377 -1.2341588 -127.20451 0 65200 -127.20455 -127.20455 -2.3631932 -4.2604472 -6.5749619 3.7458295 -127.20455 0 65300 -127.20455 -127.20455 -0.036853926 -0.10535011 0.10839556 -0.11360723 -127.20455 0 65400 -127.20455 -127.20455 -0.093215494 -0.46178477 0.2597157 -0.077577413 -127.20455 0 65500 -127.20455 -127.20455 4.3322653e-05 -0.015849474 0.013269753 0.0027096891 -127.20455 0 65600 -127.20455 -127.20455 7.8111382e-08 -8.0324593e-06 3.4206919e-06 4.8461015e-06 -127.20455 0 65617 -127.20455 -127.20455 7.5848813e-06 1.6716999e-05 3.4296309e-05 -2.8258664e-05 -127.20455 0 Loop time of 2.08337 on 1 procs for 591 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 = -127.202137363 -127.20454981 -127.20454981 Force two-norm initial, final = 0.725427 1.1533e-07 Force max component initial, final = 0.706561 7.08283e-08 Final line search alpha, max atom move = 1 7.08283e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7474 | 1.7474 | 1.7474 | 0.0 | 83.87 Neigh | 0.13888 | 0.13888 | 0.13888 | 0.0 | 6.67 Comm | 0.039913 | 0.039913 | 0.039913 | 0.0 | 1.92 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.03 Other | | 0.1563 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51513 ave 51513 max 51513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51513 Ave neighs/atom = 444.078 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 : 65617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65617 -127.17521 -127.17521 78.607819 -20.620462 1.2759417 255.16798 -127.17521 0 65700 -127.17655 -127.17655 0.72436839 -7.6201203 3.382593 6.4106325 -127.17655 0 65800 -127.17657 -127.17657 -0.47128362 0.079686295 -0.62613965 -0.86739751 -127.17657 0 65900 -127.17657 -127.17657 0.052549084 0.059760767 0.044996978 0.052889508 -127.17657 0 66000 -127.17657 -127.17657 -0.0036537009 -0.036654515 0.0029989797 0.022694432 -127.17657 0 66100 -127.17657 -127.17657 -0.0053287759 0.0058036039 0.0083887462 -0.030178678 -127.17657 0 66200 -127.17657 -127.17657 -0.00045785604 -0.0016682928 -0.002107748 0.0024024728 -127.17657 0 66231 -127.17657 -127.17657 0.0003872097 0.00043128881 0.00038616458 0.00034417571 -127.17657 0 Loop time of 1.70291 on 1 procs for 614 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 = -127.175209153 -127.176567318 -127.176567318 Force two-norm initial, final = 0.540781 1.39422e-06 Force max component initial, final = 0.526986 8.90932e-07 Final line search alpha, max atom move = 1 8.90932e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2875 | 1.2875 | 1.2875 | 0.0 | 75.61 Neigh | 0.22066 | 0.22066 | 0.22066 | 0.0 | 12.96 Comm | 0.05906 | 0.05906 | 0.05906 | 0.0 | 3.47 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.04 Other | | 0.1348 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51449 ave 51449 max 51449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51449 Ave neighs/atom = 443.526 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66231 -127.15714 -127.15714 50.401162 -16.65694 1.4166696 166.44376 -127.15714 0 66300 -127.15773 -127.15773 4.440712 6.0654101 -0.26908901 7.5258149 -127.15773 0 66400 -127.15775 -127.15775 -0.14007084 0.0329134 2.0320135e-05 -0.45314625 -127.15775 0 66500 -127.15775 -127.15775 0.043249264 -0.42733501 0.90099946 -0.34391666 -127.15775 0 66600 -127.15775 -127.15775 -0.00065201039 0.0072934328 -0.01532975 0.006080286 -127.15775 0 66700 -127.15775 -127.15775 -0.01163636 -0.012648938 -0.010137423 -0.01212272 -127.15775 0 66800 -127.15775 -127.15775 -0.0026081651 -0.0016267802 -0.0026485098 -0.0035492052 -127.15775 0 66822 -127.15775 -127.15775 0.00031116669 0.00035914157 -0.00032098721 0.00089534571 -127.15775 0 Loop time of 1.47068 on 1 procs for 591 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.157144131 -127.157751482 -127.157751482 Force two-norm initial, final = 0.353707 2.15372e-06 Force max component initial, final = 0.343825 1.84953e-06 Final line search alpha, max atom move = 1 1.84953e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1581 | 1.1581 | 1.1581 | 0.0 | 78.75 Neigh | 0.052571 | 0.052571 | 0.052571 | 0.0 | 3.57 Comm | 0.052413 | 0.052413 | 0.052413 | 0.0 | 3.56 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.05 Other | | 0.2067 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 66822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66822 -127.14766 -127.14766 26.913118 -8.6568914 0.59179259 88.804453 -127.14766 0 66900 -127.14783 -127.14783 0.60949675 2.6158678 -1.9010819 1.1137044 -127.14783 0 67000 -127.14783 -127.14783 0.3794557 0.1567654 0.15006332 0.83153837 -127.14783 0 67100 -127.14783 -127.14783 -0.10488094 -0.26516562 0.15115101 -0.20062821 -127.14783 0 67200 -127.14783 -127.14783 0.13630735 0.14980322 0.39179752 -0.13267869 -127.14783 0 67300 -127.14783 -127.14783 0.0090710356 0.026139289 -0.022094494 0.023168312 -127.14783 0 67356 -127.14783 -127.14783 0.005157116 0.0055292258 0.008561186 0.0013809361 -127.14783 0 Loop time of 1.76033 on 1 procs for 534 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.147658493 -127.147830322 -127.147830322 Force two-norm initial, final = 0.188542 2.12877e-05 Force max component initial, final = 0.183471 1.76888e-05 Final line search alpha, max atom move = 1 1.76888e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4729 | 1.4729 | 1.4729 | 0.0 | 83.67 Neigh | 0.0919 | 0.0919 | 0.0919 | 0.0 | 5.22 Comm | 0.068221 | 0.068221 | 0.068221 | 0.0 | 3.88 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.04 Other | | 0.1265 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 67356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67356 -127.14661 -127.14661 3.3715312 2.1245525 -3.0531151 11.043156 -127.14661 0 67400 -127.14661 -127.14661 -0.19730569 0.4552286 -1.3624637 0.31531807 -127.14661 0 67500 -127.14661 -127.14661 0.007872152 0.069962095 -0.068512671 0.022167031 -127.14661 0 67600 -127.14661 -127.14661 -0.0088976255 -0.16208002 0.021932754 0.11345439 -127.14661 0 67700 -127.14661 -127.14661 0.0066903571 0.058351185 -0.0059634831 -0.032316631 -127.14661 0 67800 -127.14661 -127.14661 -0.00056069108 0.000365069 0.0041043874 -0.0061515296 -127.14661 0 67900 -127.14661 -127.14661 -0.00096504833 -0.0013985543 -0.00053906343 -0.00095752727 -127.14661 0 68000 -127.14661 -127.14661 1.3230625e-05 7.4066898e-05 -6.549736e-05 3.1122337e-05 -127.14661 0 68100 -127.14661 -127.14661 8.0167391e-06 7.777504e-06 8.5228826e-06 7.7498308e-06 -127.14661 0 68200 -127.14661 -127.14661 2.2758459e-09 -6.3380164e-08 3.380208e-08 3.6405622e-08 -127.14661 0 68207 -127.14661 -127.14661 -4.7394258e-09 -2.973183e-08 8.6044048e-08 -7.0530496e-08 -127.14661 0 Loop time of 2.00265 on 1 procs for 851 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 = -127.146606158 -127.146608858 -127.146608858 Force two-norm initial, final = 0.024565 2.38894e-10 Force max component initial, final = 0.0228172 1.77785e-10 Final line search alpha, max atom move = 1 1.77785e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7188 | 1.7188 | 1.7188 | 0.0 | 85.83 Neigh | 0.023131 | 0.023131 | 0.023131 | 0.0 | 1.16 Comm | 0.086146 | 0.086146 | 0.086146 | 0.0 | 4.30 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.04 Other | | 0.1735 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68207 -127.15391 -127.15391 -19.963915 5.6689444 -0.31633685 -65.244353 -127.15391 0 68300 -127.154 -127.154 0.85100725 0.56383433 1.4269863 0.56220109 -127.154 0 68400 -127.154 -127.154 -0.085714022 -0.44538925 0.57934264 -0.39109545 -127.154 0 68500 -127.154 -127.154 -0.12054027 -0.080330307 -0.14440477 -0.13688573 -127.154 0 68600 -127.154 -127.154 0.047557101 0.10424333 -0.052337874 0.090765852 -127.154 0 68700 -127.154 -127.154 -0.0010521243 0.0023491747 -0.0054412207 -6.4326962e-05 -127.154 0 68800 -127.154 -127.154 9.782507e-05 0.00039412712 7.54478e-05 -0.00017609971 -127.154 0 68900 -127.154 -127.154 0.00010573562 7.0096061e-05 0.000284792 -3.7681201e-05 -127.154 0 69000 -127.154 -127.154 5.3634902e-08 4.2737902e-08 6.3079992e-08 5.5086812e-08 -127.154 0 69077 -127.154 -127.154 2.5493835e-09 9.7538131e-10 2.9310311e-09 3.741738e-09 -127.154 0 Loop time of 1.63803 on 1 procs for 870 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 = -127.153907961 -127.154003124 -127.154003124 Force two-norm initial, final = 0.138342 1.37209e-11 Force max component initial, final = 0.134808 7.73117e-12 Final line search alpha, max atom move = 1 7.73117e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3354 | 1.3354 | 1.3354 | 0.0 | 81.53 Neigh | 0.033107 | 0.033107 | 0.033107 | 0.0 | 2.02 Comm | 0.092908 | 0.092908 | 0.092908 | 0.0 | 5.67 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.06 Other | | 0.1755 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 69077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69077 -127.16974 -127.16974 -43.445701 10.608803 -2.3948206 -138.55109 -127.16974 0 69100 -127.17013 -127.17013 -3.399165 -1.4090194 1.0821703 -9.8706458 -127.17013 0 69200 -127.17018 -127.17018 -1.1211589 -0.19681032 -0.05814719 -3.1085193 -127.17018 0 69300 -127.17018 -127.17018 0.11835714 0.051683701 0.15586293 0.1475248 -127.17018 0 69400 -127.17018 -127.17018 -0.060569569 -0.12453645 0.11713731 -0.17430956 -127.17018 0 69500 -127.17018 -127.17018 0.0032610098 -0.0020786643 -0.0019707284 0.013832422 -127.17018 0 69600 -127.17018 -127.17018 0.00012855695 -8.2809799e-05 -0.0001025511 0.00057103177 -127.17018 0 69698 -127.17018 -127.17018 5.1929016e-06 -7.2819221e-06 -1.1473437e-05 3.4334064e-05 -127.17018 0 Loop time of 1.44512 on 1 procs for 621 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 = -127.169738154 -127.170182384 -127.170182384 Force two-norm initial, final = 0.293716 7.64352e-08 Force max component initial, final = 0.286257 7.09363e-08 Final line search alpha, max atom move = 1 7.09363e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1601 | 1.1601 | 1.1601 | 0.0 | 80.27 Neigh | 0.095281 | 0.095281 | 0.095281 | 0.0 | 6.59 Comm | 0.056074 | 0.056074 | 0.056074 | 0.0 | 3.88 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.05 Other | | 0.1329 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 69698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69698 -127.19442 -127.19442 -65.325997 18.152689 -2.3305858 -211.80009 -127.19442 0 69700 -127.19448 -127.19448 -23.919271 -32.448636 -32.030177 -7.2790018 -127.19448 0 69800 -127.19546 -127.19546 0.12173312 -0.56388348 1.5826586 -0.65357573 -127.19546 0 69900 -127.19547 -127.19547 -0.54643139 -0.97256796 -0.2006683 -0.46605791 -127.19547 0 70000 -127.19547 -127.19547 0.014220752 0.022090664 0.018376903 0.0021946882 -127.19547 0 70100 -127.19547 -127.19547 -0.00055121339 -0.00081495846 -0.00034203717 -0.00049664452 -127.19547 0 70200 -127.19547 -127.19547 -1.7822479e-06 -7.4371359e-06 -1.3401702e-05 1.5492094e-05 -127.19547 0 70300 -127.19547 -127.19547 -2.0133427e-08 -7.0689251e-08 -5.6141564e-08 6.6430533e-08 -127.19547 0 70395 -127.19547 -127.19547 3.1955207e-09 9.6541989e-10 4.3183788e-09 4.3027635e-09 -127.19547 0 Loop time of 1.5871 on 1 procs for 697 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 = -127.194421472 -127.195474369 -127.195474369 Force two-norm initial, final = 0.449201 2.08275e-11 Force max component initial, final = 0.437537 8.91933e-12 Final line search alpha, max atom move = 1 8.91933e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.312 | 1.312 | 1.312 | 0.0 | 82.66 Neigh | 0.078912 | 0.078912 | 0.078912 | 0.0 | 4.97 Comm | 0.051375 | 0.051375 | 0.051375 | 0.0 | 3.24 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.05 Other | | 0.1439 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51500 ave 51500 max 51500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51500 Ave neighs/atom = 443.966 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 : 70395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70395 -127.22825 -127.22825 -88.664019 21.4557 -1.6678314 -285.77992 -127.22825 0 70400 -127.22948 -127.22948 -129.97857 -79.049041 -85.92607 -224.96061 -127.22948 0 70500 -127.23018 -127.23018 2.1933291 11.45204 -1.780529 -3.0915238 -127.23018 0 70600 -127.23019 -127.23019 0.46921416 0.64620869 1.1154347 -0.35400094 -127.23019 0 70700 -127.23019 -127.23019 0.35731731 1.2703557 0.064550056 -0.26295379 -127.23019 0 70800 -127.23019 -127.23019 -0.11810741 0.25156433 -0.4860871 -0.11979947 -127.23019 0 70900 -127.23019 -127.23019 -0.12777243 -0.2752943 -0.11885332 0.010830346 -127.23019 0 71000 -127.23019 -127.23019 -0.018963681 -0.013971463 -0.0034780597 -0.039441521 -127.23019 0 71100 -127.23019 -127.23019 -0.017751548 -0.021641998 -0.027925844 -0.0036868007 -127.23019 0 71200 -127.23019 -127.23019 5.2402708e-06 5.228289e-07 9.8667263e-06 5.3312571e-06 -127.23019 0 71300 -127.23019 -127.23019 7.2718673e-09 2.435726e-08 6.902048e-09 -9.4437062e-09 -127.23019 0 71353 -127.23019 -127.23019 9.9774297e-10 2.4040533e-09 -1.0452912e-09 1.6344669e-09 -127.23019 0 Loop time of 1.90014 on 1 procs for 958 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 = -127.228254876 -127.230191926 -127.230191926 Force two-norm initial, final = 0.605411 1.0199e-11 Force max component initial, final = 0.590247 4.96384e-12 Final line search alpha, max atom move = 1 4.96384e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4626 | 1.4626 | 1.4626 | 0.0 | 76.97 Neigh | 0.17639 | 0.17639 | 0.17639 | 0.0 | 9.28 Comm | 0.077449 | 0.077449 | 0.077449 | 0.0 | 4.08 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.05 Other | | 0.1825 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51548 ave 51548 max 51548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51548 Ave neighs/atom = 444.379 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 : 71353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71353 -127.27173 -127.27173 -110.17241 25.899798 0.17711511 -356.59414 -127.27173 0 71400 -127.27462 -127.27462 -14.636808 -33.502908 2.4977378 -12.905253 -127.27462 0 71500 -127.27479 -127.27479 -2.7215918 2.5602514 -6.7429973 -3.9820293 -127.27479 0 71600 -127.27481 -127.27481 0.0064180534 0.014383039 0.029147012 -0.024275891 -127.27481 0 71700 -127.27481 -127.27481 0.20034673 0.2076301 0.20481741 0.18859267 -127.27481 0 71800 -127.27481 -127.27481 -0.00049783466 -1.0834077e-05 -0.0044982126 0.0030155428 -127.27481 0 71834 -127.27481 -127.27481 0.0052404233 0.0054431137 0.00081806534 0.0094600908 -127.27481 0 Loop time of 1.25033 on 1 procs for 481 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.271725309 -127.274812691 -127.274812691 Force two-norm initial, final = 0.755351 2.26529e-05 Force max component initial, final = 0.736305 1.95334e-05 Final line search alpha, max atom move = 1 1.95334e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88755 | 0.88755 | 0.88755 | 0.0 | 70.98 Neigh | 0.20451 | 0.20451 | 0.20451 | 0.0 | 16.36 Comm | 0.048901 | 0.048901 | 0.048901 | 0.0 | 3.91 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.04 Other | | 0.1087 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51651 ave 51651 max 51651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51651 Ave neighs/atom = 445.267 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71834 -127.32544 -127.32544 -134.44484 25.973127 -1.9749588 -427.33268 -127.32544 0 71900 -127.32984 -127.32984 -0.94367175 -5.5059762 7.515603 -4.840642 -127.32984 0 72000 -127.32997 -127.32997 0.033228916 -3.1181149 8.8601564 -5.6423547 -127.32997 0 72100 -127.32997 -127.32997 0.029707739 0.018593588 -0.074144894 0.14467452 -127.32997 0 72200 -127.32998 -127.32998 -0.0031082904 -0.0073525804 0.0018128148 -0.0037851057 -127.32998 0 72300 -127.32998 -127.32998 0.0018739681 0.0020163314 0.0016576784 0.0019478947 -127.32998 0 72400 -127.32998 -127.32998 1.6265105e-05 1.5525335e-05 1.2254439e-05 2.1015542e-05 -127.32998 0 72500 -127.32998 -127.32998 9.368509e-11 3.5922659e-09 -4.6303747e-09 1.319164e-09 -127.32998 0 72502 -127.32998 -127.32998 1.9006306e-07 8.6992362e-08 2.2665758e-07 2.5653926e-07 -127.32998 0 Loop time of 1.17946 on 1 procs for 668 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 = -127.325438521 -127.329975098 -127.329975098 Force two-norm initial, final = 0.904544 7.29532e-10 Force max component initial, final = 0.882068 5.29527e-10 Final line search alpha, max atom move = 1 5.29527e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89056 | 0.89056 | 0.89056 | 0.0 | 75.51 Neigh | 0.14247 | 0.14247 | 0.14247 | 0.0 | 12.08 Comm | 0.041301 | 0.041301 | 0.041301 | 0.0 | 3.50 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.06 Other | | 0.1043 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51723 ave 51723 max 51723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51723 Ave neighs/atom = 445.888 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 : 72502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72502 -127.38999 -127.38999 -157.33921 23.731924 0.25792511 -496.00749 -127.38999 0 72600 -127.39616 -127.39616 -7.9960998 -10.146915 15.178378 -29.019763 -127.39616 0 72700 -127.39624 -127.39624 -1.5295082 -2.1632759 -2.5679203 0.14267154 -127.39624 0 72800 -127.39624 -127.39624 0.2552484 0.25503197 0.32234518 0.18836804 -127.39624 0 72900 -127.39624 -127.39624 -0.011796931 0.00059239375 -0.0014675181 -0.03451567 -127.39624 0 73000 -127.39624 -127.39624 -2.7747795e-05 0.00040738125 -0.00041915909 -7.1465543e-05 -127.39624 0 73100 -127.39624 -127.39624 -5.1069068e-07 1.6742126e-07 8.6518994e-07 -2.5646832e-06 -127.39624 0 73192 -127.39624 -127.39624 -1.9890552e-08 -2.6554284e-08 -2.4678394e-08 -8.4389785e-09 -127.39624 0 Loop time of 1.50646 on 1 procs for 690 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 = -127.389990291 -127.396239406 -127.396239406 Force two-norm initial, final = 1.04924 1.64943e-10 Force max component initial, final = 1.0234 5.47595e-11 Final line search alpha, max atom move = 1 5.47595e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1445 | 1.1445 | 1.1445 | 0.0 | 75.97 Neigh | 0.17804 | 0.17804 | 0.17804 | 0.0 | 11.82 Comm | 0.055378 | 0.055378 | 0.055378 | 0.0 | 3.68 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.05 Other | | 0.1277 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51715 ave 51715 max 51715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51715 Ave neighs/atom = 445.819 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73192 -127.46577 -127.46577 -181.33915 16.406421 1.2995308 -561.72339 -127.46577 0 73200 -127.47127 -127.47127 57.894152 -41.618185 13.77737 201.52327 -127.47127 0 73300 -127.47397 -127.47397 1.6654256 -0.67310634 5.9592238 -0.28984059 -127.47397 0 73400 -127.47398 -127.47398 0.047912109 -0.081732661 1.0699846 -0.84451561 -127.47398 0 73500 -127.47399 -127.47399 0.6926105 0.55328158 0.82374584 0.70080408 -127.47399 0 73600 -127.47399 -127.47399 -0.036150484 -0.14860931 0.042759192 -0.0026013373 -127.47399 0 73700 -127.47399 -127.47399 -0.080969061 -0.12060901 -0.003796085 -0.11850209 -127.47399 0 73800 -127.47399 -127.47399 -0.0015495178 -0.0020032446 0.0010957508 -0.0037410596 -127.47399 0 73900 -127.47399 -127.47399 9.3538348e-05 -0.0057326685 0.0050129425 0.001000341 -127.47399 0 74000 -127.47399 -127.47399 -2.350104e-05 1.9559293e-05 -5.9984536e-05 -3.0077878e-05 -127.47399 0 74100 -127.47399 -127.47399 2.1868398e-06 1.1094534e-06 3.7186904e-07 5.0791971e-06 -127.47399 0 74200 -127.47399 -127.47399 -1.3392011e-08 -4.0537164e-08 9.7884948e-10 -6.1771713e-10 -127.47399 0 74300 -127.47399 -127.47399 4.738901e-09 9.6361911e-09 -3.9849595e-09 8.5654715e-09 -127.47399 0 74350 -127.47399 -127.47399 8.0519203e-10 6.0636926e-09 -3.517829e-09 -1.3028753e-10 -127.47399 0 Loop time of 2.62493 on 1 procs for 1158 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 = -127.465767235 -127.473985882 -127.473985882 Force two-norm initial, final = 1.1875 1.57679e-11 Force max component initial, final = 1.15844 1.24974e-11 Final line search alpha, max atom move = 1 1.24974e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0016 | 2.0016 | 2.0016 | 0.0 | 76.25 Neigh | 0.23705 | 0.23705 | 0.23705 | 0.0 | 9.03 Comm | 0.11813 | 0.11813 | 0.11813 | 0.0 | 4.50 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.05 Other | | 0.2666 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 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 : 74350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74350 -127.55292 -127.55292 -203.17973 5.9381564 4.8609675 -620.33831 -127.55292 0 74400 -127.56271 -127.56271 -18.429979 14.342269 -48.716855 -20.915353 -127.56271 0 74500 -127.56317 -127.56317 2.2248658 -1.584178 8.2667704 -0.0079949692 -127.56317 0 74600 -127.56318 -127.56318 -0.047828976 0.034485323 -0.23379039 0.055818138 -127.56318 0 74700 -127.56318 -127.56318 -0.19924772 -0.55796423 -0.27450157 0.23472265 -127.56318 0 74800 -127.56318 -127.56318 -0.009415938 0.00052602503 -0.0037193253 -0.025054514 -127.56318 0 74900 -127.56318 -127.56318 -0.00014410651 -9.8169081e-05 2.260978e-05 -0.00035676022 -127.56318 0 75000 -127.56318 -127.56318 -4.6767236e-07 -1.1799247e-06 -1.049338e-06 8.2624559e-07 -127.56318 0 75100 -127.56318 -127.56318 -1.5323782e-09 1.2173854e-08 4.9762775e-09 -2.1747266e-08 -127.56318 0 75200 -127.56318 -127.56318 -9.1478515e-09 -4.2715675e-09 -8.3295621e-09 -1.4842425e-08 -127.56318 0 75210 -127.56318 -127.56318 1.5013187e-09 2.3443304e-09 -5.3948117e-09 7.5544374e-09 -127.56318 0 Loop time of 3.5672 on 1 procs for 860 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.552924438 -127.563178595 -127.563178595 Force two-norm initial, final = 1.31112 1.99956e-11 Force max component initial, final = 1.27862 1.55714e-11 Final line search alpha, max atom move = 1 1.55714e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9687 | 2.9687 | 2.9687 | 0.0 | 83.22 Neigh | 0.18477 | 0.18477 | 0.18477 | 0.0 | 5.18 Comm | 0.1647 | 0.1647 | 0.1647 | 0.0 | 4.62 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.03 Other | | 0.2477 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51738 ave 51738 max 51738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51738 Ave neighs/atom = 446.017 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75210 -127.65057 -127.65057 -222.81928 -11.784599 10.057865 -666.73111 -127.65057 0 75300 -127.66247 -127.66247 2.9848228 6.6394339 2.8739516 -0.55891691 -127.66247 0 75400 -127.66269 -127.66269 1.259232 1.1000565 1.4384393 1.2392003 -127.66269 0 75500 -127.66269 -127.66269 -0.095981877 -0.26269574 0.055216868 -0.080466755 -127.66269 0 75600 -127.6627 -127.6627 0.014654755 0.14047513 -0.057903967 -0.038606901 -127.6627 0 75700 -127.6627 -127.6627 -0.018487752 -0.086389145 0.093405152 -0.062479263 -127.6627 0 75800 -127.6627 -127.6627 -0.015745743 -0.0047397735 -0.046460619 0.0039631642 -127.6627 0 75900 -127.6627 -127.6627 -0.01804782 0.070403427 -0.071993667 -0.052553219 -127.6627 0 76000 -127.6627 -127.6627 0.00073263993 0.00077277214 0.00070497096 0.00072017671 -127.6627 0 76100 -127.6627 -127.6627 4.6926616e-05 -0.00083800093 0.0007791269 0.00019965388 -127.6627 0 76200 -127.6627 -127.6627 4.3066463e-05 3.8250747e-05 3.9571688e-05 5.1376954e-05 -127.6627 0 76300 -127.6627 -127.6627 -6.194147e-09 1.2971207e-09 -1.9654711e-08 -2.2485024e-10 -127.6627 0 76400 -127.6627 -127.6627 -1.7470592e-08 -3.094833e-08 -1.9901461e-08 -1.5619861e-09 -127.6627 0 76500 -127.6627 -127.6627 -1.8022441e-11 7.302908e-10 1.3323295e-09 -2.1166876e-09 -127.6627 0 76510 -127.6627 -127.6627 -1.1499967e-10 1.2791903e-10 -7.4851534e-10 2.7559729e-10 -127.6627 0 Loop time of 5.09711 on 1 procs for 1300 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.650570041 -127.66269599 -127.66269599 Force two-norm initial, final = 1.40963 1.9924e-12 Force max component initial, final = 1.37343 1.54103e-12 Final line search alpha, max atom move = 1 1.54103e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9851 | 3.9851 | 3.9851 | 0.0 | 78.18 Neigh | 0.47422 | 0.47422 | 0.47422 | 0.0 | 9.30 Comm | 0.1508 | 0.1508 | 0.1508 | 0.0 | 2.96 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.01 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.03 Other | | 0.4848 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51774 ave 51774 max 51774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51774 Ave neighs/atom = 446.328 Neighbor list builds = 182 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76510 -127.75623 -127.75623 -234.09284 -33.325346 21.153914 -690.1071 -127.75623 0 76600 -127.76925 -127.76925 0.90657709 28.349067 -18.092966 -7.5363703 -127.76925 0 76700 -127.76955 -127.76955 -2.4213004 0.18086637 -5.3634546 -2.0813129 -127.76955 0 76800 -127.76955 -127.76955 0.052535698 0.085664089 -0.024313806 0.09625681 -127.76955 0 76900 -127.76955 -127.76955 0.37063832 0.19675832 0.25880062 0.65635601 -127.76955 0 77000 -127.76955 -127.76955 0.013964094 0.016454976 0.017756307 0.0076809991 -127.76955 0 77100 -127.76955 -127.76955 -0.0057645644 -0.0027617112 -0.020216439 0.0056844572 -127.76955 0 77200 -127.76955 -127.76955 -0.00030166133 -0.00040292285 -0.00041175558 -9.0305557e-05 -127.76955 0 77300 -127.76955 -127.76955 -1.07661e-06 -8.4632954e-07 -1.3029401e-06 -1.0805602e-06 -127.76955 0 77395 -127.76955 -127.76955 5.0309461e-10 2.205745e-10 9.3735238e-11 1.1949741e-09 -127.76955 0 Loop time of 3.18243 on 1 procs for 885 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 = -127.756231153 -127.769551737 -127.769551737 Force two-norm initial, final = 1.46135 3.26901e-12 Force max component initial, final = 1.42069 2.46023e-12 Final line search alpha, max atom move = 1 2.46023e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4031 | 2.4031 | 2.4031 | 0.0 | 75.51 Neigh | 0.39141 | 0.39141 | 0.39141 | 0.0 | 12.30 Comm | 0.11718 | 0.11718 | 0.11718 | 0.0 | 3.68 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.03 Other | | 0.2696 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51806 ave 51806 max 51806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51806 Ave neighs/atom = 446.603 Neighbor list builds = 184 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77395 -127.86477 -127.86477 -236.61153 -63.576114 35.256155 -681.51463 -127.86477 0 77400 -127.87341 -127.87341 157.75479 293.59628 282.36678 -102.69868 -127.87341 0 77500 -127.87775 -127.87775 2.9125729 8.9134786 1.8146031 -1.9903629 -127.87775 0 77600 -127.87796 -127.87796 1.3233738 0.26842709 2.9927147 0.70897966 -127.87796 0 77700 -127.87797 -127.87797 2.2326848 2.0374336 0.771089 3.8895319 -127.87797 0 77800 -127.87797 -127.87797 -0.016757413 0.064211967 -0.036181908 -0.078302299 -127.87797 0 77900 -127.87797 -127.87797 0.046510625 0.050568856 0.033514068 0.05544895 -127.87797 0 78000 -127.87797 -127.87797 -0.011872871 -0.072439426 0.047175187 -0.010354374 -127.87797 0 78100 -127.87797 -127.87797 0.001176858 -0.00014359056 0.00085877602 0.0028153885 -127.87797 0 78200 -127.87797 -127.87797 -0.0020800944 -0.0016799823 -0.01901546 0.01445516 -127.87797 0 78300 -127.87797 -127.87797 -0.00015637732 -0.0013174013 0.00038883575 0.00045943362 -127.87797 0 78323 -127.87797 -127.87797 0.00087242871 0.0023992542 0.00031917422 -0.00010114231 -127.87797 0 Loop time of 4.28386 on 1 procs for 928 steps with 116 atoms 37.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.864765672 -127.877972194 -127.877972194 Force two-norm initial, final = 1.44892 5.00322e-06 Force max component initial, final = 1.40211 4.93251e-06 Final line search alpha, max atom move = 1 4.93251e-06 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1196 | 3.1196 | 3.1196 | 0.0 | 72.82 Neigh | 0.55099 | 0.55099 | 0.55099 | 0.0 | 12.86 Comm | 0.21962 | 0.21962 | 0.21962 | 0.0 | 5.13 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.03 Other | | 0.3923 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 176 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78323 -127.96743 -127.96743 -218.23024 -98.436754 61.346901 -617.60087 -127.96743 0 78400 -127.97816 -127.97816 -32.733374 -47.047765 -24.906859 -26.245497 -127.97816 0 78500 -127.97849 -127.97849 1.8720385 2.3562813 0.48573431 2.7740999 -127.97849 0 78600 -127.9785 -127.9785 -0.49058101 -0.24271199 -0.36496565 -0.86406538 -127.9785 0 78700 -127.9785 -127.9785 0.1272608 0.023284737 0.22244791 0.13604975 -127.9785 0 78800 -127.9785 -127.9785 0.074771302 0.12542946 0.036264526 0.062619924 -127.9785 0 78900 -127.9785 -127.9785 0.0090977935 0.016730112 0.004933689 0.0056295791 -127.9785 0 79000 -127.9785 -127.9785 0.00040665941 0.00046805934 0.0002000002 0.00055191871 -127.9785 0 79100 -127.9785 -127.9785 -1.1441043e-09 -1.1136496e-08 1.4094747e-09 6.2947082e-09 -127.9785 0 79104 -127.9785 -127.9785 4.8122774e-09 5.5546509e-09 4.4398529e-09 4.4423284e-09 -127.9785 0 Loop time of 3.25166 on 1 procs for 781 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.967432639 -127.978498609 -127.978498609 Force two-norm initial, final = 1.32831 2.15866e-11 Force max component initial, final = 1.26983 1.14139e-11 Final line search alpha, max atom move = 1 1.14139e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5455 | 2.5455 | 2.5455 | 0.0 | 78.28 Neigh | 0.35206 | 0.35206 | 0.35206 | 0.0 | 10.83 Comm | 0.13624 | 0.13624 | 0.13624 | 0.0 | 4.19 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.03 Other | | 0.2167 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 142 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 : 79104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79104 -128.05199 -128.05199 -179.95465 -135.76841 92.698652 -496.79418 -128.05199 0 79200 -128.059 -128.059 -1.0644158 -1.4798839 -0.62466594 -1.0886977 -128.059 0 79300 -128.05904 -128.05904 0.042879544 0.031223345 -0.31306741 0.4104827 -128.05904 0 79400 -128.05904 -128.05904 -0.32145778 -1.0480591 -1.3869998 1.4706855 -128.05904 0 79500 -128.05904 -128.05904 -0.028449221 -0.016667103 -0.014321182 -0.054359378 -128.05904 0 79600 -128.05904 -128.05904 0.0021601236 0.0074749052 0.0079515295 -0.0089460639 -128.05904 0 79690 -128.05904 -128.05904 0.0029631361 0.0043743104 0.0041226901 0.00039240784 -128.05904 0 Loop time of 2.37366 on 1 procs for 586 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.051994419 -128.059041234 -128.059041234 Force two-norm initial, final = 1.10395 2.63853e-05 Force max component initial, final = 1.02089 8.9857e-06 Final line search alpha, max atom move = 1 8.9857e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7169 | 1.7169 | 1.7169 | 0.0 | 72.33 Neigh | 0.40055 | 0.40055 | 0.40055 | 0.0 | 16.87 Comm | 0.071934 | 0.071934 | 0.071934 | 0.0 | 3.03 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.03 Other | | 0.1834 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 79690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79690 -128.10597 -128.10597 -116.35956 -170.48544 130.01547 -308.6087 -128.10597 0 79700 -128.10782 -128.10782 -0.78288785 -32.621386 96.144114 -65.871391 -128.10782 0 79800 -128.10866 -128.10866 -3.6786876 -5.812635 -5.7010414 0.47761363 -128.10866 0 79900 -128.10868 -128.10868 0.35084374 1.2535418 -0.44796546 0.24695489 -128.10868 0 80000 -128.10868 -128.10868 -0.044639492 -0.29365909 0.36897789 -0.20923727 -128.10868 0 80100 -128.10868 -128.10868 -0.28116758 -0.32061337 -0.30587276 -0.21701661 -128.10868 0 80183 -128.10868 -128.10868 0.0064081329 0.0039543501 0.011361106 0.0039089422 -128.10868 0 Loop time of 2.05615 on 1 procs for 493 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.105965208 -128.108675788 -128.108675788 Force two-norm initial, final = 0.787718 3.40965e-05 Force max component initial, final = 0.633917 2.33256e-05 Final line search alpha, max atom move = 1 2.33256e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4646 | 1.4646 | 1.4646 | 0.0 | 71.23 Neigh | 0.27224 | 0.27224 | 0.27224 | 0.0 | 13.24 Comm | 0.12539 | 0.12539 | 0.12539 | 0.0 | 6.10 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.03 Other | | 0.1932 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 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 : 80183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80183 -128.12275 -128.12275 -33.618992 -174.88703 163.77686 -89.746807 -128.12275 0 80200 -128.12303 -128.12303 5.1762058 3.1863947 8.140359 4.2018636 -128.12303 0 80300 -128.12306 -128.12306 1.2738295 -0.87317091 1.0309329 3.6637264 -128.12306 0 80400 -128.12306 -128.12306 0.23888561 0.35784084 0.059376849 0.29943915 -128.12306 0 80500 -128.12306 -128.12306 -0.027637431 -0.090882627 0.10890577 -0.10093544 -128.12306 0 80600 -128.12306 -128.12306 -0.00072721022 0.0039450291 0.0048740726 -0.011000732 -128.12306 0 80700 -128.12306 -128.12306 -4.1622087e-05 -0.00029875734 -0.0001151111 0.00028900218 -128.12306 0 80800 -128.12306 -128.12306 -1.1094053e-06 1.3641763e-07 -3.9691139e-07 -3.0677222e-06 -128.12306 0 80833 -128.12306 -128.12306 1.4087594e-07 9.3568437e-08 1.1535656e-07 2.1370284e-07 -128.12306 0 Loop time of 2.14802 on 1 procs for 650 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 = -128.122749233 -128.123060578 -128.123060578 Force two-norm initial, final = 0.52748 7.45448e-10 Force max component initial, final = 0.359149 4.38872e-10 Final line search alpha, max atom move = 1 4.38872e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8138 | 1.8138 | 1.8138 | 0.0 | 84.44 Neigh | 0.072392 | 0.072392 | 0.072392 | 0.0 | 3.37 Comm | 0.074369 | 0.074369 | 0.074369 | 0.0 | 3.46 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.015979 | 0.015979 | 0.015979 | 0.0 | 0.74 Other | | 0.1712 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80833 -128.10742 -128.10742 37.323858 7.0494367 5.3953889 99.526748 -128.10742 0 80900 -128.10767 -128.10767 -0.61861632 -3.4049036 0.2813284 1.2677262 -128.10767 0 81000 -128.10768 -128.10768 0.0055773727 0.046575248 -0.018960936 -0.010882194 -128.10768 0 81100 -128.10768 -128.10768 -0.11550387 -0.082495289 -0.23998824 -0.024028078 -128.10768 0 81200 -128.10768 -128.10768 -0.0014505084 -0.0042009684 0.0069919384 -0.0071424953 -128.10768 0 81300 -128.10768 -128.10768 4.1303672e-05 -0.0012333494 0.0013940148 -3.6754441e-05 -128.10768 0 81400 -128.10768 -128.10768 -9.3782718e-08 1.4881383e-07 -1.131305e-06 7.0114301e-07 -128.10768 0 81500 -128.10768 -128.10768 4.1028539e-09 5.8830447e-08 1.5807648e-07 -2.0459836e-07 -128.10768 0 81588 -128.10768 -128.10768 -9.4007123e-09 -1.4589533e-08 -5.9199885e-09 -7.6926157e-09 -128.10768 0 Loop time of 2.66414 on 1 procs for 755 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.10741828 -128.107679004 -128.107679004 Force two-norm initial, final = 0.211588 3.86853e-11 Force max component initial, final = 0.204375 2.99616e-11 Final line search alpha, max atom move = 1 2.99616e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2093 | 2.2093 | 2.2093 | 0.0 | 82.93 Neigh | 0.099886 | 0.099886 | 0.099886 | 0.0 | 3.75 Comm | 0.091987 | 0.091987 | 0.091987 | 0.0 | 3.45 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.03 Other | | 0.2618 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 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 : 81588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81588 -128.08774 -128.08774 47.349691 -163.19322 176.89881 128.34348 -128.08774 0 81600 -128.08817 -128.08817 -33.756822 -50.907645 -54.504071 4.1412499 -128.08817 0 81700 -128.08825 -128.08825 -0.082181691 0.14003966 -0.14033621 -0.24624853 -128.08825 0 81800 -128.08826 -128.08826 0.34793458 0.24262069 0.77061822 0.030564828 -128.08826 0 81900 -128.08826 -128.08826 0.17237898 0.53228508 -0.17190809 0.15675995 -128.08826 0 82000 -128.08826 -128.08826 0.13965807 -0.043876924 0.10549413 0.35735702 -128.08826 0 82100 -128.08826 -128.08826 0.024632997 0.060957132 0.031006939 -0.018065079 -128.08826 0 82200 -128.08826 -128.08826 0.013204727 -0.0072729909 0.012152961 0.034734212 -128.08826 0 82300 -128.08826 -128.08826 -0.00046931035 0.0080153495 -0.01048104 0.0010577596 -128.08826 0 82400 -128.08826 -128.08826 -1.4770139e-05 0.00025158855 -0.00019712228 -9.8776691e-05 -128.08826 0 82500 -128.08826 -128.08826 9.2725543e-05 5.0231948e-05 2.4511743e-05 0.00020343294 -128.08826 0 82600 -128.08826 -128.08826 -1.2007963e-07 -1.5305624e-07 -1.3729763e-07 -6.9885019e-08 -128.08826 0 82690 -128.08826 -128.08826 -2.093332e-09 -2.8219232e-10 -2.7071268e-09 -3.290677e-09 -128.08826 0 Loop time of 3.6667 on 1 procs for 1102 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.087743173 -128.088255883 -128.088255883 Force two-norm initial, final = 0.564068 1.0239e-11 Force max component initial, final = 0.363282 6.75756e-12 Final line search alpha, max atom move = 1 6.75756e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8383 | 2.8383 | 2.8383 | 0.0 | 77.41 Neigh | 0.13205 | 0.13205 | 0.13205 | 0.0 | 3.60 Comm | 0.18223 | 0.18223 | 0.18223 | 0.0 | 4.97 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.03 Other | | 0.5126 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 82690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82690 -128.04909 -128.04909 99.497136 -139.65957 181.16793 256.98304 -128.04909 0 82700 -128.05027 -128.05027 -25.26302 -44.391968 -1.4171594 -29.979931 -128.05027 0 82800 -128.05075 -128.05075 -3.776934 -6.7699931 -4.7710923 0.21028338 -128.05075 0 82900 -128.05076 -128.05076 0.090467941 0.086960863 -0.25047747 0.43492043 -128.05076 0 83000 -128.05076 -128.05076 0.030929869 0.0094569863 0.018070246 0.065262375 -128.05076 0 83100 -128.05076 -128.05076 -0.03126678 -0.018270269 -0.052262324 -0.023267748 -128.05076 0 83200 -128.05076 -128.05076 -1.5259873e-05 -8.6427078e-05 -0.00024646838 0.00028711584 -128.05076 0 83300 -128.05076 -128.05076 5.8306348e-06 7.7295626e-06 4.3761397e-06 5.386202e-06 -128.05076 0 83377 -128.05076 -128.05076 5.5722537e-09 1.3412275e-08 7.5082448e-09 -4.2037589e-09 -128.05076 0 Loop time of 2.00881 on 1 procs for 687 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 = -128.049088241 -128.050764716 -128.050764716 Force two-norm initial, final = 0.718515 4.17155e-11 Force max component initial, final = 0.527793 2.7558e-11 Final line search alpha, max atom move = 1 2.7558e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6998 | 1.6998 | 1.6998 | 0.0 | 84.62 Neigh | 0.069529 | 0.069529 | 0.069529 | 0.0 | 3.46 Comm | 0.06567 | 0.06567 | 0.06567 | 0.0 | 3.27 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.04 Other | | 0.173 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 83377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83377 -128.00389 -128.00389 119.21737 -117.45819 162.39284 312.71747 -128.00389 0 83400 -128.00592 -128.00592 -11.160018 -17.298061 -4.4407125 -11.741282 -128.00592 0 83500 -128.00622 -128.00622 -2.3312419 6.3893327 -4.5261454 -8.856913 -128.00622 0 83600 -128.00623 -128.00623 0.31474422 0.38700203 0.45661675 0.10061387 -128.00623 0 83700 -128.00623 -128.00623 0.81080029 0.55893985 1.0326672 0.84079384 -128.00623 0 83800 -128.00624 -128.00624 0.0062387082 -0.079261021 0.074667315 0.02330983 -128.00624 0 83900 -128.00624 -128.00624 -0.0025099993 0.013215357 -0.017222492 -0.0035228629 -128.00624 0 83912 -128.00624 -128.00624 -0.0024477349 0.014179289 -0.019221037 -0.0023014572 -128.00624 0 Loop time of 2.17776 on 1 procs for 535 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.00389286 -128.00623683 -128.00623683 Force two-norm initial, final = 0.778852 4.95653e-05 Force max component initial, final = 0.642385 3.94883e-05 Final line search alpha, max atom move = 1 3.94883e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.652 | 1.652 | 1.652 | 0.0 | 75.86 Neigh | 0.23854 | 0.23854 | 0.23854 | 0.0 | 10.95 Comm | 0.095768 | 0.095768 | 0.095768 | 0.0 | 4.40 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.03 Other | | 0.1906 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83912 -127.96041 -127.96041 116.79145 -94.548397 137.56479 307.35795 -127.96041 0 84000 -127.96263 -127.96263 -1.075082 -9.9561711 2.1681236 4.5628016 -127.96263 0 84100 -127.96265 -127.96265 -1.5026034 -4.4181464 -2.4730929 2.383429 -127.96265 0 84200 -127.96265 -127.96265 0.20565224 0.44029637 0.11982363 0.056836728 -127.96265 0 84300 -127.96265 -127.96265 -0.11388918 -0.042507881 -0.15585555 -0.14330411 -127.96265 0 84400 -127.96265 -127.96265 -0.037718016 -0.020149778 -0.018212061 -0.074792207 -127.96265 0 84500 -127.96265 -127.96265 -0.01190393 -0.012536406 -0.010114338 -0.013061048 -127.96265 0 84600 -127.96265 -127.96265 -0.030438132 -0.041856335 -0.036863307 -0.012594753 -127.96265 0 84700 -127.96265 -127.96265 6.4187203e-06 0.00012069515 -2.6021152e-06 -9.8836876e-05 -127.96265 0 84800 -127.96265 -127.96265 2.7043387e-05 -4.7274151e-05 -0.00011277096 0.00024117527 -127.96265 0 84900 -127.96265 -127.96265 -3.4865999e-08 1.9583381e-06 8.7228791e-07 -2.935224e-06 -127.96265 0 85000 -127.96265 -127.96265 3.5941589e-08 4.1203444e-08 1.8075806e-08 4.8545517e-08 -127.96265 0 85100 -127.96265 -127.96265 1.9883482e-09 3.3406248e-09 8.3383326e-09 -5.7139127e-09 -127.96265 0 85200 -127.96265 -127.96265 -8.6402163e-10 -1.5059134e-09 -1.3263962e-09 2.4024472e-10 -127.96265 0 85218 -127.96265 -127.96265 -8.8201304e-11 -3.2979642e-10 -5.4211751e-10 6.0731001e-10 -127.96265 0 Loop time of 5.0353 on 1 procs for 1306 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.960412713 -127.962652877 -127.962652877 Force two-norm initial, final = 0.734825 2.8062e-12 Force max component initial, final = 0.631524 1.24777e-12 Final line search alpha, max atom move = 1 1.24777e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0496 | 4.0496 | 4.0496 | 0.0 | 80.42 Neigh | 0.25724 | 0.25724 | 0.25724 | 0.0 | 5.11 Comm | 0.1857 | 0.1857 | 0.1857 | 0.0 | 3.69 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.01 Modify | 0.0014908 | 0.0014908 | 0.0014908 | 0.0 | 0.03 Other | | 0.5409 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 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 : 85218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85218 -127.92342 -127.92342 97.041484 -74.17143 105.84445 259.45143 -127.92342 0 85300 -127.92505 -127.92505 0.20328609 10.618325 -11.461364 1.452897 -127.92505 0 85400 -127.92506 -127.92506 0.10384853 -0.20092184 -0.7228587 1.2353261 -127.92506 0 85500 -127.92506 -127.92506 -0.21160291 -0.64042713 -0.26865125 0.27426966 -127.92506 0 85600 -127.92506 -127.92506 0.032051421 0.086209076 -0.027503243 0.03744843 -127.92506 0 85700 -127.92506 -127.92506 0.0035542991 -0.0021156025 -0.00047475164 0.013253251 -127.92506 0 85800 -127.92506 -127.92506 0.00034521365 0.00013366648 0.00028051519 0.00062145929 -127.92506 0 85900 -127.92506 -127.92506 0.00044158693 0.00057125372 -0.00032880694 0.001082314 -127.92506 0 86000 -127.92506 -127.92506 -8.5212696e-08 -1.5536333e-07 -2.6432439e-07 1.6404963e-07 -127.92506 0 86100 -127.92506 -127.92506 -1.877603e-09 -2.512113e-09 -1.2240622e-09 -1.8966337e-09 -127.92506 0 86200 -127.92506 -127.92506 -3.1733682e-10 1.6835943e-10 -2.2944095e-09 1.1740396e-09 -127.92506 0 86232 -127.92506 -127.92506 -3.4928226e-10 -2.9397564e-11 -2.3590016e-10 -7.8254904e-10 -127.92506 0 Loop time of 3.49844 on 1 procs for 1014 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.923416888 -127.925060662 -127.925060662 Force two-norm initial, final = 0.610064 2.18711e-12 Force max component initial, final = 0.533217 1.60821e-12 Final line search alpha, max atom move = 1 1.60821e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7751 | 2.7751 | 2.7751 | 0.0 | 79.32 Neigh | 0.1998 | 0.1998 | 0.1998 | 0.0 | 5.71 Comm | 0.08344 | 0.08344 | 0.08344 | 0.0 | 2.39 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.03 Other | | 0.4387 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 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 : 86232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86232 -127.89534 -127.89534 75.049396 -49.809983 76.242793 198.71538 -127.89534 0 86300 -127.89629 -127.89629 -2.8577704 -2.9235871 -5.2595991 -0.39012514 -127.89629 0 86400 -127.89631 -127.89631 0.34150146 0.53947529 -0.17554914 0.66057822 -127.89631 0 86500 -127.89631 -127.89631 -0.015256991 -0.20928662 0.24313973 -0.079624078 -127.89631 0 86600 -127.89631 -127.89631 0.14970424 0.300647 0.084564877 0.063900851 -127.89631 0 86700 -127.89631 -127.89631 0.010256706 0.013909623 0.017110793 -0.0002502983 -127.89631 0 86800 -127.89631 -127.89631 -0.0017267955 8.9264454e-06 -0.0035605422 -0.0016287708 -127.89631 0 86900 -127.89631 -127.89631 0.00038943714 0.00034542006 0.00085171038 -2.8819019e-05 -127.89631 0 87000 -127.89631 -127.89631 1.5088727e-07 1.5663561e-07 1.5414143e-07 1.4188478e-07 -127.89631 0 87100 -127.89631 -127.89631 1.2958084e-09 2.1821227e-09 2.6670085e-09 -9.6170607e-10 -127.89631 0 Loop time of 3.05458 on 1 procs for 868 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 = -127.895343054 -127.896306513 -127.896306513 Force two-norm initial, final = 0.460314 1.2351e-11 Force max component initial, final = 0.408476 5.48297e-12 Final line search alpha, max atom move = 1 5.48297e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5146 | 2.5146 | 2.5146 | 0.0 | 82.32 Neigh | 0.064323 | 0.064323 | 0.064323 | 0.0 | 2.11 Comm | 0.11907 | 0.11907 | 0.11907 | 0.0 | 3.90 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.04 Other | | 0.3552 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 87100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87100 -127.87768 -127.87768 49.400728 -31.195974 50.58525 128.81291 -127.87768 0 87200 -127.87808 -127.87808 -0.51094472 -0.52443086 0.12249727 -1.1309006 -127.87808 0 87300 -127.87808 -127.87808 0.0057644565 -0.2207183 0.009667455 0.22834422 -127.87808 0 87400 -127.87808 -127.87808 0.12837653 -0.032896344 0.21839571 0.19963024 -127.87808 0 87500 -127.87808 -127.87808 0.027774993 0.051221361 0.016124611 0.015979006 -127.87808 0 87600 -127.87808 -127.87808 -0.00028985842 0.00042828797 6.6610985e-05 -0.0013644742 -127.87808 0 87700 -127.87808 -127.87808 -1.7649955e-06 -1.287368e-06 -5.7827977e-06 1.7751793e-06 -127.87808 0 87774 -127.87808 -127.87808 -4.2452105e-07 -1.5009663e-06 -9.3248765e-07 1.1598908e-06 -127.87808 0 Loop time of 2.52127 on 1 procs for 674 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.877682248 -127.878080216 -127.878080216 Force two-norm initial, final = 0.298457 4.36224e-09 Force max component initial, final = 0.264828 3.08628e-09 Final line search alpha, max atom move = 1 3.08628e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0228 | 2.0228 | 2.0228 | 0.0 | 80.23 Neigh | 0.12054 | 0.12054 | 0.12054 | 0.0 | 4.78 Comm | 0.095568 | 0.095568 | 0.095568 | 0.0 | 3.79 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.03 Other | | 0.2813 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 87774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87774 -127.871 -127.871 17.156004 -13.843418 17.218937 48.092494 -127.871 0 87800 -127.87106 -127.87106 -0.62963384 1.8900794 -0.20871823 -3.5702627 -127.87106 0 87900 -127.87106 -127.87106 -0.69257411 -1.2694983 0.73383727 -1.5420613 -127.87106 0 88000 -127.87106 -127.87106 0.0077783319 -0.0076985886 0.004995065 0.026038519 -127.87106 0 88100 -127.87106 -127.87106 0.0018279243 0.0013182733 0.0045504657 -0.00038496623 -127.87106 0 88200 -127.87106 -127.87106 -0.00016847376 -3.9794121e-05 -0.00028771783 -0.00017790932 -127.87106 0 88300 -127.87106 -127.87106 -9.4338591e-07 2.2216154e-05 -7.2350503e-06 -1.7811262e-05 -127.87106 0 88316 -127.87106 -127.87106 -5.0504037e-06 -5.4127628e-06 -2.0188236e-06 -7.7196248e-06 -127.87106 0 Loop time of 2.40262 on 1 procs for 542 steps with 116 atoms 35.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.871003145 -127.871062303 -127.871062303 Force two-norm initial, final = 0.111544 1.98516e-08 Force max component initial, final = 0.0988843 1.58724e-08 Final line search alpha, max atom move = 1 1.58724e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9252 | 1.9252 | 1.9252 | 0.0 | 80.13 Neigh | 0.062855 | 0.062855 | 0.062855 | 0.0 | 2.62 Comm | 0.16768 | 0.16768 | 0.16768 | 0.0 | 6.98 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.03 Other | | 0.2461 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 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 : 88316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88316 -127.87541 -127.87541 -11.551941 4.9928628 -10.62791 -29.020776 -127.87541 0 88400 -127.87543 -127.87543 0.51269847 -0.02627454 1.2856525 0.27871744 -127.87543 0 88500 -127.87543 -127.87543 0.12370127 -0.56742126 0.12233111 0.81619395 -127.87543 0 88600 -127.87543 -127.87543 -0.0022513757 -0.21980839 0.33400282 -0.12094856 -127.87543 0 88700 -127.87543 -127.87543 0.0044891714 0.015379918 -0.012261699 0.010349295 -127.87543 0 88800 -127.87543 -127.87543 0.0029204218 -0.024556695 0.034229394 -0.00091143316 -127.87543 0 88847 -127.87543 -127.87543 -0.0016015274 -0.012460333 0.010288229 -0.002632478 -127.87543 0 Loop time of 1.64757 on 1 procs for 531 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.875411429 -127.875431779 -127.875431779 Force two-norm initial, final = 0.0658763 3.38411e-05 Force max component initial, final = 0.0596727 2.56202e-05 Final line search alpha, max atom move = 1 2.56202e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.3589 | 1.3589 | 0.0 | 82.48 Neigh | 0.080335 | 0.080335 | 0.080335 | 0.0 | 4.88 Comm | 0.074048 | 0.074048 | 0.074048 | 0.0 | 4.49 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.04 Other | | 0.1335 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88847 -127.89081 -127.89081 -39.220152 24.936887 -37.902377 -104.69497 -127.89081 0 88900 -127.89107 -127.89107 11.408242 10.048755 14.86549 9.3104814 -127.89107 0 89000 -127.89108 -127.89108 0.033712998 -0.041279574 0.12480392 0.017614646 -127.89108 0 89100 -127.89108 -127.89108 -0.0096171556 -0.14491679 0.050069923 0.065995401 -127.89108 0 89200 -127.89108 -127.89108 0.26612689 0.31994544 0.55348449 -0.075049247 -127.89108 0 89300 -127.89108 -127.89108 -0.011863698 -0.0051881301 -0.032739591 0.0023366278 -127.89108 0 89400 -127.89108 -127.89108 -4.4245281e-05 -7.0370044e-05 -4.18342e-05 -2.0531599e-05 -127.89108 0 89500 -127.89108 -127.89108 -3.8226041e-05 -4.872813e-05 -2.7820717e-05 -3.8129276e-05 -127.89108 0 89590 -127.89108 -127.89108 1.6193156e-06 6.3940609e-07 2.7351758e-06 1.483365e-06 -127.89108 0 Loop time of 2.45666 on 1 procs for 743 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.890807339 -127.89107989 -127.89107989 Force two-norm initial, final = 0.240108 6.53674e-09 Force max component initial, final = 0.215269 5.62352e-09 Final line search alpha, max atom move = 1 5.62352e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9788 | 1.9788 | 1.9788 | 0.0 | 80.55 Neigh | 0.15217 | 0.15217 | 0.15217 | 0.0 | 6.19 Comm | 0.050254 | 0.050254 | 0.050254 | 0.0 | 2.05 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.03 Other | | 0.2745 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89590 -127.91671 -127.91671 -63.682336 45.849717 -64.64548 -172.25124 -127.91671 0 89600 -127.91723 -127.91723 -54.612185 -28.501116 12.928447 -148.26389 -127.91723 0 89700 -127.91747 -127.91747 0.33854462 0.22505393 0.2406187 0.54996123 -127.91747 0 89800 -127.91747 -127.91747 0.76064008 0.26707089 0.51504357 1.4998058 -127.91747 0 89900 -127.91747 -127.91747 -0.11079292 -0.16307279 -0.26729463 0.097988661 -127.91747 0 90000 -127.91747 -127.91747 0.0016493637 0.024431703 -0.0097367612 -0.0097468507 -127.91747 0 90100 -127.91747 -127.91747 0.0031828854 0.0017837464 -0.00050648925 0.0082713989 -127.91747 0 90200 -127.91747 -127.91747 0.01474476 0.015674374 0.012783411 0.015776494 -127.91747 0 90220 -127.91747 -127.91747 -0.0011733194 -0.0016067517 -0.0016397255 -0.0002734808 -127.91747 0 Loop time of 2.50916 on 1 procs for 630 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.916709503 -127.917474066 -127.917474066 Force two-norm initial, final = 0.399042 8.00033e-06 Force max component initial, final = 0.354144 3.37084e-06 Final line search alpha, max atom move = 1 3.37084e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0561 | 2.0561 | 2.0561 | 0.0 | 81.95 Neigh | 0.139 | 0.139 | 0.139 | 0.0 | 5.54 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 4.48 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.83 Other | | 0.1806 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90220 -127.95194 -127.95194 -85.280393 62.754583 -90.031196 -228.56457 -127.95194 0 90300 -127.95329 -127.95329 -9.9943049 -23.8949 -17.386071 11.298056 -127.95329 0 90400 -127.95334 -127.95334 -0.1340691 0.16752775 -0.18214394 -0.38759113 -127.95334 0 90500 -127.95334 -127.95334 0.31055642 0.33128176 0.18629045 0.41409706 -127.95334 0 90600 -127.95334 -127.95334 -0.1659895 0.00026312131 -0.22310477 -0.27512684 -127.95334 0 90700 -127.95334 -127.95334 -3.9398365e-05 -0.0021811482 0.0023588304 -0.00029587732 -127.95334 0 90763 -127.95334 -127.95334 -0.00041373444 -0.00099673258 -0.0015814037 0.0013369329 -127.95334 0 Loop time of 2.06755 on 1 procs for 543 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.951944962 -127.953336182 -127.953336182 Force two-norm initial, final = 0.533652 4.72991e-06 Force max component initial, final = 0.469856 3.25038e-06 Final line search alpha, max atom move = 1 3.25038e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4983 | 1.4983 | 1.4983 | 0.0 | 72.47 Neigh | 0.30694 | 0.30694 | 0.30694 | 0.0 | 14.85 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 5.07 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.03 Other | | 0.1566 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52030 ave 52030 max 52030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52030 Ave neighs/atom = 448.534 Neighbor list builds = 134 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 : 90763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90763 -127.99413 -127.99413 -100.34901 83.017052 -115.25676 -268.80733 -127.99413 0 90800 -127.99588 -127.99588 -7.7877812 15.167252 2.5006278 -41.031224 -127.99588 0 90900 -127.99608 -127.99608 -2.7099643 0.48273696 -6.5986247 -2.0140051 -127.99608 0 91000 -127.99609 -127.99609 0.1787387 0.28508501 0.10700346 0.14412764 -127.99609 0 91100 -127.99609 -127.99609 0.154193 -0.1372625 0.41665978 0.1831817 -127.99609 0 91200 -127.99609 -127.99609 0.023839479 -0.04701279 0.061010528 0.057520699 -127.99609 0 91300 -127.99609 -127.99609 -0.00019134841 0.0023718866 -0.0061292701 0.0031833382 -127.99609 0 91400 -127.99609 -127.99609 5.5966935e-05 -0.00012890002 -4.5313693e-05 0.00034211452 -127.99609 0 91500 -127.99609 -127.99609 2.055916e-06 1.7177182e-06 1.8320246e-06 2.6180051e-06 -127.99609 0 91587 -127.99609 -127.99609 4.3656967e-09 2.6714432e-09 6.9571587e-09 3.4684882e-09 -127.99609 0 Loop time of 3.574 on 1 procs for 824 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.994126314 -127.996092946 -127.996092946 Force two-norm initial, final = 0.639409 1.76639e-11 Force max component initial, final = 0.552476 1.42968e-11 Final line search alpha, max atom move = 1 1.42968e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6373 | 2.6373 | 2.6373 | 0.0 | 73.79 Neigh | 0.46088 | 0.46088 | 0.46088 | 0.0 | 12.90 Comm | 0.13421 | 0.13421 | 0.13421 | 0.0 | 3.76 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.024933 | 0.024933 | 0.024933 | 0.0 | 0.70 Other | | 0.3165 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52063 ave 52063 max 52063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52063 Ave neighs/atom = 448.819 Neighbor list builds = 146 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 : 91587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91587 -128.03916 -128.03916 -109.59233 101.40029 -138.90862 -291.26865 -128.03916 0 91600 -128.04098 -128.04098 -11.669475 -88.29039 32.853154 20.428813 -128.04098 0 91700 -128.04137 -128.04137 -6.9097813 -8.3246732 -24.55819 12.153519 -128.04137 0 91800 -128.0414 -128.0414 0.18391283 0.15855011 -0.083694785 0.47688317 -128.0414 0 91900 -128.0414 -128.0414 0.09903339 -0.060393628 -0.029597096 0.38709089 -128.0414 0 92000 -128.04141 -128.04141 0.084548493 0.027701497 0.14709279 0.078851188 -128.04141 0 92100 -128.04141 -128.04141 -0.087534599 0.041917924 -0.1535927 -0.15092902 -128.04141 0 92200 -128.04141 -128.04141 0.026423669 -0.078430932 0.090659992 0.067041947 -128.04141 0 92300 -128.04141 -128.04141 -0.0024974598 -0.00026229551 -0.0037801316 -0.0034499523 -128.04141 0 92365 -128.04141 -128.04141 0.00011180976 0.001285243 -0.00014006923 -0.00080974448 -128.04141 0 Loop time of 3.37073 on 1 procs for 778 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.039164329 -128.041405174 -128.041405174 Force two-norm initial, final = 0.709668 3.27793e-06 Force max component initial, final = 0.598508 2.63989e-06 Final line search alpha, max atom move = 1 2.63989e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4749 | 2.4749 | 2.4749 | 0.0 | 73.42 Neigh | 0.3579 | 0.3579 | 0.3579 | 0.0 | 10.62 Comm | 0.18775 | 0.18775 | 0.18775 | 0.0 | 5.57 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.021022 | 0.021022 | 0.021022 | 0.0 | 0.62 Other | | 0.3289 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 Neighbor list builds = 110 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92365 -128.08021 -128.08021 -94.197136 126.66396 -157.7013 -251.55406 -128.08021 0 92400 -128.08189 -128.08189 -13.447001 -9.5755756 -32.335714 1.5702859 -128.08189 0 92500 -128.08201 -128.08201 0.19793909 -0.032269429 0.64881368 -0.022726992 -128.08201 0 92600 -128.08201 -128.08201 -0.023378359 -0.018659727 -0.065014067 0.013538718 -128.08201 0 92700 -128.08201 -128.08201 0.0066091486 0.014001408 -0.00066272541 0.0064887631 -128.08201 0 92730 -128.08201 -128.08201 0.0043247054 0.0048368329 0.0055545681 0.0025827154 -128.08201 0 Loop time of 1.27586 on 1 procs for 365 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.080211592 -128.082009663 -128.082009663 Force two-norm initial, final = 0.675486 2.33722e-05 Force max component initial, final = 0.516778 1.14106e-05 Final line search alpha, max atom move = 1 1.14106e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9589 | 0.9589 | 0.9589 | 0.0 | 75.16 Neigh | 0.19172 | 0.19172 | 0.19172 | 0.0 | 15.03 Comm | 0.033052 | 0.033052 | 0.033052 | 0.0 | 2.59 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.03 Other | | 0.09169 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52063 ave 52063 max 52063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52063 Ave neighs/atom = 448.819 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 : 92730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92730 -128.10684 -128.10684 -59.282949 150.6071 -168.17162 -160.28433 -128.10684 0 92800 -128.1076 -128.1076 6.0818088 3.6510594 10.022284 4.5720832 -128.1076 0 92900 -128.10763 -128.10763 0.22792487 -0.25208445 -0.19666843 1.1325275 -128.10763 0 93000 -128.10763 -128.10763 -0.55731933 -0.58022178 -0.44541661 -0.64631961 -128.10763 0 93100 -128.10763 -128.10763 -0.20933119 0.31964614 -0.51134411 -0.43629559 -128.10763 0 93200 -128.10763 -128.10763 -0.084946805 -0.0098239759 -0.18001854 -0.0649979 -128.10763 0 93300 -128.10763 -128.10763 -0.0037198449 -0.0048607426 -0.0011180876 -0.0051807044 -128.10763 0 93373 -128.10763 -128.10763 -0.0035358449 -0.0014827224 -0.0051914609 -0.0039333515 -128.10763 0 Loop time of 2.56781 on 1 procs for 643 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.106843085 -128.107626833 -128.107626833 Force two-norm initial, final = 0.574624 1.5075e-05 Force max component initial, final = 0.345413 1.0664e-05 Final line search alpha, max atom move = 1 1.0664e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9854 | 1.9854 | 1.9854 | 0.0 | 77.32 Neigh | 0.15968 | 0.15968 | 0.15968 | 0.0 | 6.22 Comm | 0.091357 | 0.091357 | 0.091357 | 0.0 | 3.56 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.03 Other | | 0.3304 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52039 ave 52039 max 52039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52039 Ave neighs/atom = 448.612 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 : 93373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93373 -128.10673 -128.10673 2.4744307 169.06433 -166.24469 4.6036464 -128.10673 0 93400 -128.10682 -128.10682 -0.039582833 0.14452502 0.72954479 -0.9928183 -128.10682 0 93500 -128.10682 -128.10682 0.03528107 0.042190289 0.044836957 0.018815964 -128.10682 0 93600 -128.10682 -128.10682 0.0026239665 0.0042147566 0.0080223467 -0.0043652039 -128.10682 0 93700 -128.10682 -128.10682 0.022251631 0.0072511792 0.045989976 0.013513737 -128.10682 0 93800 -128.10682 -128.10682 1.4730873e-05 1.8784958e-05 3.4446961e-05 -9.0393017e-06 -128.10682 0 93900 -128.10682 -128.10682 2.3931326e-07 1.1261517e-06 9.2464343e-07 -1.3328554e-06 -128.10682 0 93949 -128.10682 -128.10682 1.2525701e-07 3.24999e-08 1.7687557e-07 1.6639555e-07 -128.10682 0 Loop time of 2.09507 on 1 procs for 576 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.106733834 -128.106823865 -128.106823865 Force two-norm initial, final = 0.48704 5.06346e-10 Force max component initial, final = 0.347204 3.63341e-10 Final line search alpha, max atom move = 1 3.63341e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7575 | 1.7575 | 1.7575 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091017 | 0.091017 | 0.091017 | 0.0 | 4.34 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.03 Other | | 0.2457 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52065 ave 52065 max 52065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52065 Ave neighs/atom = 448.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93949 -128.07028 -128.07028 87.627085 176.97476 -148.51596 234.42246 -128.07028 0 94000 -128.07169 -128.07169 -1.8301886 -16.606412 16.261904 -5.1460576 -128.07169 0 94100 -128.07173 -128.07173 -0.23387797 -0.06730613 -0.21888146 -0.41544633 -128.07173 0 94200 -128.07174 -128.07174 -0.069719847 0.015870032 -0.24687332 0.021843751 -128.07174 0 94300 -128.07174 -128.07174 0.027588065 0.02931971 0.026766829 0.026677656 -128.07174 0 94400 -128.07174 -128.07174 -0.00025546336 0.00089003078 -0.0019609632 0.00030454232 -128.07174 0 94500 -128.07174 -128.07174 -2.0509069e-05 -0.00012242651 -9.0365912e-06 6.9935896e-05 -128.07174 0 94591 -128.07174 -128.07174 -2.346734e-06 -1.6505252e-06 -3.153615e-06 -2.236062e-06 -128.07174 0 Loop time of 2.53542 on 1 procs for 642 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.070277683 -128.071736259 -128.071736259 Force two-norm initial, final = 0.686724 1.64044e-08 Force max component initial, final = 0.48143 6.47924e-09 Final line search alpha, max atom move = 1 6.47924e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0459 | 2.0459 | 2.0459 | 0.0 | 80.69 Neigh | 0.18169 | 0.18169 | 0.18169 | 0.0 | 7.17 Comm | 0.08942 | 0.08942 | 0.08942 | 0.0 | 3.53 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.03 Other | | 0.2174 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52081 ave 52081 max 52081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52081 Ave neighs/atom = 448.974 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 : 94591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94591 -127.99728 -127.99728 177.08623 164.58184 -119.17991 485.85676 -127.99728 0 94600 -128.00115 -128.00115 23.212194 -60.40779 104.28612 25.758253 -128.00115 0 94700 -128.00286 -128.00286 -1.4718969 8.1880656 -14.250074 1.6463182 -128.00286 0 94800 -128.00291 -128.00291 0.12767656 0.27890683 -0.68646273 0.79058558 -128.00291 0 94900 -128.00292 -128.00292 0.06638209 0.63935126 -0.35024749 -0.089957499 -128.00292 0 95000 -128.00292 -128.00292 0.0076940672 0.012122334 0.0017223923 0.0092374754 -128.00292 0 95090 -128.00292 -128.00292 0.013044375 0.0099708333 0.01814499 0.011017303 -128.00292 0 Loop time of 1.99486 on 1 procs for 499 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.997275632 -128.002916809 -128.002916809 Force two-norm initial, final = 1.11021 4.95779e-05 Force max component initial, final = 0.997967 3.72901e-05 Final line search alpha, max atom move = 1 3.72901e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4214 | 1.4214 | 1.4214 | 0.0 | 71.25 Neigh | 0.29801 | 0.29801 | 0.29801 | 0.0 | 14.94 Comm | 0.097356 | 0.097356 | 0.097356 | 0.0 | 4.88 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.03 Other | | 0.1773 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 Neighbor list builds = 147 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 : 95090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95090 -127.89859 -127.89859 249.04815 134.57473 -84.963357 697.53309 -127.89859 0 95100 -127.90703 -127.90703 -304.00594 -537.96617 -232.85538 -141.19626 -127.90703 0 95200 -127.90933 -127.90933 -4.9855597 0.023085297 -14.522574 -0.45719058 -127.90933 0 95300 -127.90945 -127.90945 -2.3027129 2.2582158 -3.8467658 -5.3195887 -127.90945 0 95400 -127.90946 -127.90946 0.057333568 0.096574977 -0.21243754 0.28786327 -127.90946 0 95500 -127.90946 -127.90946 -0.15134466 -0.39277631 -0.10520132 0.043943635 -127.90946 0 95600 -127.90946 -127.90946 -0.0009239753 -0.0061960873 -0.0016435003 0.0050676616 -127.90946 0 95700 -127.90946 -127.90946 -0.00047672703 0.00012922284 -0.0029569566 0.0013975527 -127.90946 0 95800 -127.90946 -127.90946 -3.9488889e-05 0.0011985429 -0.0011501825 -0.00016682701 -127.90946 0 95900 -127.90946 -127.90946 -2.0933076e-06 -2.147385e-06 -2.9042157e-06 -1.2283221e-06 -127.90946 0 96000 -127.90946 -127.90946 -7.7542487e-07 5.8648865e-07 -1.5718601e-06 -1.3409031e-06 -127.90946 0 96100 -127.90946 -127.90946 -2.3123205e-09 -1.140562e-09 -2.6583493e-09 -3.1380501e-09 -127.90946 0 96200 -127.90946 -127.90946 2.3046402e-09 3.0598345e-09 6.7227915e-09 -2.8687053e-09 -127.90946 0 96257 -127.90946 -127.90946 -2.1680917e-09 1.5938215e-10 -1.637027e-10 -6.4999544e-09 -127.90946 0 Loop time of 3.9414 on 1 procs for 1167 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 = -127.898591118 -127.909459444 -127.909459444 Force two-norm initial, final = 1.51228 1.34579e-11 Force max component initial, final = 1.43325 1.33541e-11 Final line search alpha, max atom move = 1 1.33541e-11 Iterations, force evaluations = 1167 2333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.977 | 2.977 | 2.977 | 0.0 | 75.53 Neigh | 0.36641 | 0.36641 | 0.36641 | 0.0 | 9.30 Comm | 0.1562 | 0.1562 | 0.1562 | 0.0 | 3.96 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.03 Other | | 0.4402 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96257 -127.78918 -127.78918 291.87011 94.373282 -52.167652 833.40469 -127.78918 0 96300 -127.80294 -127.80294 -11.259289 -12.56765 -12.856938 -8.3532794 -127.80294 0 96400 -127.80375 -127.80375 0.82353199 -2.9174299 -5.0412123 10.429238 -127.80375 0 96500 -127.80377 -127.80377 0.22685356 1.1639946 1.6288502 -2.1122842 -127.80377 0 96600 -127.80377 -127.80377 -0.54291544 0.70116769 -1.4728455 -0.8570685 -127.80377 0 96700 -127.80377 -127.80377 0.018814587 -0.0068234255 -0.063306484 0.12657367 -127.80377 0 96800 -127.80377 -127.80377 -0.0079392244 -0.011659955 -0.013619401 0.001461683 -127.80377 0 96900 -127.80377 -127.80377 -0.00058268812 0.0010601679 -0.0043174631 0.0015092309 -127.80377 0 97000 -127.80377 -127.80377 -0.0012434932 -0.0016744727 -0.001562839 -0.00049316802 -127.80377 0 97100 -127.80377 -127.80377 3.9408399e-07 -2.2051051e-07 1.0993085e-06 3.0345393e-07 -127.80377 0 97190 -127.80377 -127.80377 8.2534643e-09 9.1045314e-09 8.1185741e-09 7.5372875e-09 -127.80377 0 Loop time of 3.4146 on 1 procs for 933 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.789178975 -127.80377222 -127.80377222 Force two-norm initial, final = 1.77676 4.262e-11 Force max component initial, final = 1.71327 1.87294e-11 Final line search alpha, max atom move = 1 1.87294e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5947 | 2.5947 | 2.5947 | 0.0 | 75.99 Neigh | 0.35618 | 0.35618 | 0.35618 | 0.0 | 10.43 Comm | 0.13663 | 0.13663 | 0.13663 | 0.0 | 4.00 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.016683 | 0.016683 | 0.016683 | 0.0 | 0.49 Other | | 0.3101 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 149 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 : 97190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97190 -127.68088 -127.68088 300.35604 56.093641 -31.719856 876.69432 -127.68088 0 97200 -127.69351 -127.69351 -138.81705 -251.00993 -89.422304 -76.01891 -127.69351 0 97300 -127.69651 -127.69651 -7.6353812 4.2004771 -26.86992 -0.23670077 -127.69651 0 97400 -127.69655 -127.69655 1.2509987 -0.95212201 0.51673463 4.1883836 -127.69655 0 97500 -127.69656 -127.69656 0.35640755 1.1401633 0.84355385 -0.91449451 -127.69656 0 97600 -127.69656 -127.69656 0.027046459 -0.053807828 0.1422539 -0.0073066916 -127.69656 0 97700 -127.69656 -127.69656 -0.027645287 -0.028944957 -0.049058245 -0.0049326579 -127.69656 0 97800 -127.69656 -127.69656 -0.037125346 0.012642178 -0.030492804 -0.093525412 -127.69656 0 97900 -127.69656 -127.69656 0.095835341 0.010726688 0.015221012 0.26155832 -127.69656 0 98000 -127.69656 -127.69656 0.0033169927 -0.0010439647 0.007244779 0.0037501639 -127.69656 0 98100 -127.69656 -127.69656 -3.0693154e-07 3.060443e-05 1.9307639e-05 -5.0832864e-05 -127.69656 0 98200 -127.69656 -127.69656 -4.4351773e-09 1.4498098e-07 -6.0665134e-08 -9.762138e-08 -127.69656 0 98300 -127.69656 -127.69656 -1.088261e-08 -2.4087495e-08 -2.1539935e-08 1.2979599e-08 -127.69656 0 98400 -127.69656 -127.69656 -7.9771713e-09 6.6615622e-09 -6.3848406e-09 -2.4208236e-08 -127.69656 0 98412 -127.69656 -127.69656 -2.4828024e-09 -7.7127352e-10 -3.2558941e-09 -3.4212396e-09 -127.69656 0 Loop time of 4.89503 on 1 procs for 1222 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.680881204 -127.69655574 -127.69655574 Force two-norm initial, final = 1.85882 1.26625e-11 Force max component initial, final = 1.80332 7.03675e-12 Final line search alpha, max atom move = 1 7.03675e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9387 | 3.9387 | 3.9387 | 0.0 | 80.46 Neigh | 0.28446 | 0.28446 | 0.28446 | 0.0 | 5.81 Comm | 0.21772 | 0.21772 | 0.21772 | 0.0 | 4.45 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.011054 | 0.011054 | 0.011054 | 0.0 | 0.23 Other | | 0.4427 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 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 : 98412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98412 -127.58029 -127.58029 283.89437 15.785041 -17.004037 852.9021 -127.58029 0 98500 -127.59476 -127.59476 -19.210655 27.082927 -6.7471373 -77.967756 -127.59476 0 98600 -127.59491 -127.59491 -1.2240815 -1.3807061 -1.5105371 -0.78100139 -127.59491 0 98700 -127.59491 -127.59491 -0.63573048 -0.65002565 -0.37667665 -0.88048915 -127.59491 0 98800 -127.59491 -127.59491 -0.077122996 -0.13297159 -0.25939465 0.16099726 -127.59491 0 98900 -127.59491 -127.59491 0.01948902 0.01774846 -0.0029007959 0.043619396 -127.59491 0 99000 -127.59491 -127.59491 -0.00019131328 -0.00055559293 -0.00029450137 0.00027615446 -127.59491 0 99100 -127.59491 -127.59491 -4.0675647e-05 -5.1770069e-05 0.00013007472 -0.00020033159 -127.59491 0 99200 -127.59491 -127.59491 1.5751723e-07 1.6565123e-07 1.7844178e-07 1.2845869e-07 -127.59491 0 99283 -127.59491 -127.59491 2.5183813e-08 3.4275861e-08 1.6550447e-08 2.472513e-08 -127.59491 0 Loop time of 3.7899 on 1 procs for 871 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.580292819 -127.594914541 -127.594914541 Force two-norm initial, final = 1.80428 9.36556e-11 Force max component initial, final = 1.75549 7.06009e-11 Final line search alpha, max atom move = 1 7.06009e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8475 | 2.8475 | 2.8475 | 0.0 | 75.13 Neigh | 0.36279 | 0.36279 | 0.36279 | 0.0 | 9.57 Comm | 0.16942 | 0.16942 | 0.16942 | 0.0 | 4.47 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.015429 | 0.015429 | 0.015429 | 0.0 | 0.41 Other | | 0.3945 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 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 : 99283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99283 -127.49012 -127.49012 262.71436 -1.8285005 -7.2456987 797.21729 -127.49012 0 99300 -127.50099 -127.50099 19.167081 4.4965694 30.183101 22.821574 -127.50099 0 99400 -127.50269 -127.50269 0.82562014 -8.8572489 3.5332348 7.8008745 -127.50269 0 99500 -127.50271 -127.50271 0.070142997 0.1572321 -0.022592781 0.075789672 -127.50271 0 99600 -127.50271 -127.50271 0.5296502 0.13846413 1.7771191 -0.32663262 -127.50271 0 99700 -127.50271 -127.50271 0.12604797 0.031501513 0.32828665 0.018355736 -127.50271 0 99800 -127.50271 -127.50271 0.019074387 0.091773513 -0.026623629 -0.007926722 -127.50271 0 99900 -127.50271 -127.50271 -0.063476359 -0.13789816 0.093619561 -0.14615048 -127.50271 0 100000 -127.50271 -127.50271 0.0022529237 -0.10543621 0.014009229 0.098185752 -127.50271 0 100070 -127.50271 -127.50271 -0.00095667168 -0.001063254 -0.0037505657 0.0019438047 -127.50271 0 Loop time of 3.37829 on 1 procs for 787 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.490121954 -127.502709558 -127.502709558 Force two-norm initial, final = 1.68522 2.02083e-05 Force max component initial, final = 1.6419 7.72858e-06 Final line search alpha, max atom move = 1 7.72858e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4429 | 2.4429 | 2.4429 | 0.0 | 72.31 Neigh | 0.40865 | 0.40865 | 0.40865 | 0.0 | 12.10 Comm | 0.19559 | 0.19559 | 0.19559 | 0.0 | 5.79 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.03 Other | | 0.3299 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 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 : 100070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100070 -127.41147 -127.41147 233.02697 -16.80045 -1.9840999 717.86546 -127.41147 0 100100 -127.4209 -127.4209 33.355554 71.462398 -83.809352 112.41361 -127.4209 0 100200 -127.42145 -127.42145 3.7785782 -7.1921923 10.271613 8.2563137 -127.42145 0 100300 -127.42163 -127.42163 -1.1393655 -2.0945574 -2.7698472 1.4463082 -127.42163 0 100400 -127.42163 -127.42163 -0.033943825 0.31395042 0.076400643 -0.49218254 -127.42163 0 100500 -127.42163 -127.42163 -0.00089333679 0.0010619971 0.00020418684 -0.0039461943 -127.42163 0 100600 -127.42163 -127.42163 0.0026059976 -0.01386289 0.0066751778 0.015005704 -127.42163 0 100700 -127.42163 -127.42163 -1.4657965e-05 -2.3813458e-05 4.123341e-05 -6.1393848e-05 -127.42163 0 100800 -127.42163 -127.42163 2.8389231e-05 2.6742387e-05 2.6710779e-05 3.1714526e-05 -127.42163 0 100900 -127.42163 -127.42163 -1.2434669e-10 -1.6282065e-09 -5.8057527e-09 7.0609191e-09 -127.42163 0 100912 -127.42163 -127.42163 5.2695493e-09 1.9693428e-09 6.0685139e-09 7.7707913e-09 -127.42163 0 Loop time of 3.20294 on 1 procs for 842 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.411472695 -127.421634038 -127.421634038 Force two-norm initial, final = 1.51725 2.12209e-11 Force max component initial, final = 1.47936 1.60136e-11 Final line search alpha, max atom move = 1 1.60136e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4426 | 2.4426 | 2.4426 | 0.0 | 76.26 Neigh | 0.37402 | 0.37402 | 0.37402 | 0.0 | 11.68 Comm | 0.12261 | 0.12261 | 0.12261 | 0.0 | 3.83 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.03 Other | | 0.2625 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 Neighbor list builds = 155 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100912 -127.34439 -127.34439 199.84118 -25.207746 0.42003262 624.31126 -127.34439 0 101000 -127.35197 -127.35197 11.501067 18.625364 3.2270556 12.650781 -127.35197 0 101100 -127.35211 -127.35211 0.53634199 0.28740639 0.72101673 0.60060285 -127.35211 0 101200 -127.35211 -127.35211 0.47617289 -0.1471333 0.13427232 1.4413797 -127.35211 0 101300 -127.35212 -127.35212 -0.035552732 -0.67675928 0.42711322 0.14298786 -127.35212 0 101400 -127.35212 -127.35212 0.31157241 0.0040125297 0.4463623 0.4843424 -127.35212 0 101500 -127.35212 -127.35212 -0.49071914 -0.12694622 -0.49761854 -0.84759267 -127.35212 0 101600 -127.35212 -127.35212 -0.043898897 -0.048804675 -0.024858415 -0.058033602 -127.35212 0 101700 -127.35212 -127.35212 -0.04474889 -0.040028693 -0.064721054 -0.029496922 -127.35212 0 101800 -127.35212 -127.35212 -0.0025941247 -0.0033448558 -3.3098719e-06 -0.0044342086 -127.35212 0 101900 -127.35212 -127.35212 -0.0016555828 -0.0032513339 -0.0031721008 0.0014566864 -127.35212 0 102000 -127.35212 -127.35212 -1.3331577e-05 -3.9433395e-05 2.3921953e-05 -2.4483289e-05 -127.35212 0 102100 -127.35212 -127.35212 -3.2754374e-07 6.6893872e-08 -5.6087263e-07 -4.8865247e-07 -127.35212 0 102145 -127.35212 -127.35212 2.263108e-08 -1.1503836e-07 8.7612395e-08 9.5319208e-08 -127.35212 0 Loop time of 5.38451 on 1 procs for 1233 steps with 116 atoms 36.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.344393142 -127.352116361 -127.352116361 Force two-norm initial, final = 1.32011 3.58567e-10 Force max component initial, final = 1.28729 2.37333e-10 Final line search alpha, max atom move = 1 2.37333e-10 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3193 | 4.3193 | 4.3193 | 0.0 | 80.22 Neigh | 0.27154 | 0.27154 | 0.27154 | 0.0 | 5.04 Comm | 0.22553 | 0.22553 | 0.22553 | 0.0 | 4.19 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.01 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.03 Other | | 0.5664 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51674 ave 51674 max 51674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51674 Ave neighs/atom = 445.466 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 : 102145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102145 -127.28822 -127.28822 165.63342 -30.939975 0.8043226 527.03592 -127.28822 0 102200 -127.29359 -127.29359 -5.3920732 2.6871965 -12.124319 -6.7390972 -127.29359 0 102300 -127.29379 -127.29379 -1.9888513 -1.5435748 -4.5367539 0.11377499 -127.29379 0 102400 -127.29379 -127.29379 0.54801751 0.58137798 1.3546047 -0.29193019 -127.29379 0 102500 -127.29379 -127.29379 0.028444258 0.096984207 0.028919233 -0.040570666 -127.29379 0 102600 -127.29379 -127.29379 -0.069009661 -0.17374723 -0.048972908 0.015691152 -127.29379 0 102700 -127.29379 -127.29379 -0.065149975 -0.084386937 -0.047986029 -0.06307696 -127.29379 0 102800 -127.29379 -127.29379 -0.0080702473 -0.0057144077 -0.0074048948 -0.011091439 -127.29379 0 102900 -127.29379 -127.29379 -0.0011386154 -0.00098235005 0.0027640824 -0.0051975784 -127.29379 0 103000 -127.29379 -127.29379 -9.6785491e-05 -0.00043110355 -0.00031853828 0.00045928535 -127.29379 0 103100 -127.29379 -127.29379 -7.59231e-06 2.2555368e-05 -2.2518788e-05 -2.2813511e-05 -127.29379 0 103200 -127.29379 -127.29379 -7.6300048e-09 -9.581482e-07 5.4053763e-07 3.9472056e-07 -127.29379 0 103300 -127.29379 -127.29379 3.4690592e-08 2.5320471e-08 5.7877816e-08 2.087349e-08 -127.29379 0 103313 -127.29379 -127.29379 -6.7757561e-09 -6.0162206e-10 -1.0302049e-08 -9.4235968e-09 -127.29379 0 Loop time of 3.86279 on 1 procs for 1168 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.288217168 -127.293794045 -127.293794045 Force two-norm initial, final = 1.11545 3.25061e-11 Force max component initial, final = 1.08725 2.12608e-11 Final line search alpha, max atom move = 1 2.12608e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0424 | 3.0424 | 3.0424 | 0.0 | 78.76 Neigh | 0.24198 | 0.24198 | 0.24198 | 0.0 | 6.26 Comm | 0.12383 | 0.12383 | 0.12383 | 0.0 | 3.21 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.03 Other | | 0.453 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51642 ave 51642 max 51642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51642 Ave neighs/atom = 445.19 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103313 -127.24234 -127.24234 134.27461 -31.795158 2.0626149 432.55637 -127.24234 0 103400 -127.2461 -127.2461 -5.040685 2.4601122 -18.669939 1.0877721 -127.2461 0 103500 -127.24615 -127.24615 -0.11086934 -0.058145043 -0.020460366 -0.25400261 -127.24615 0 103600 -127.24615 -127.24615 -0.25805896 -0.088750426 0.091790575 -0.77721704 -127.24615 0 103700 -127.24615 -127.24615 -0.0061323889 -0.025710337 -0.00033598744 0.0076491577 -127.24615 0 103800 -127.24615 -127.24615 -0.030162 -0.028178872 -0.17720571 0.11489858 -127.24615 0 103900 -127.24615 -127.24615 -0.021479622 -0.027186425 -0.024335486 -0.012916956 -127.24615 0 104000 -127.24615 -127.24615 -0.060601676 -0.028372799 -0.079411305 -0.074020923 -127.24615 0 104100 -127.24615 -127.24615 3.2460808e-06 -0.00019859581 0.00026830824 -5.9974181e-05 -127.24615 0 104200 -127.24615 -127.24615 -2.3119818e-05 0.0001218101 -0.00021687927 2.5709711e-05 -127.24615 0 104300 -127.24615 -127.24615 1.3945521e-07 1.2033723e-07 1.916008e-07 1.0642759e-07 -127.24615 0 104373 -127.24615 -127.24615 1.1911924e-08 -3.8031206e-09 2.0507116e-08 1.9031776e-08 -127.24615 0 Loop time of 3.98814 on 1 procs for 1060 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.242344767 -127.246149457 -127.246149457 Force two-norm initial, final = 0.916342 7.0802e-11 Force max component initial, final = 0.892728 4.2337e-11 Final line search alpha, max atom move = 1 4.2337e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1794 | 3.1794 | 3.1794 | 0.0 | 79.72 Neigh | 0.25921 | 0.25921 | 0.25921 | 0.0 | 6.50 Comm | 0.19217 | 0.19217 | 0.19217 | 0.0 | 4.82 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.03 Other | | 0.3559 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51562 ave 51562 max 51562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51562 Ave neighs/atom = 444.5 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 : 104373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104373 -127.20622 -127.20622 105.53253 -27.635979 2.7239415 341.50962 -127.20622 0 104400 -127.2084 -127.2084 -17.997151 76.26434 -35.389457 -94.866335 -127.2084 0 104500 -127.20863 -127.20863 -0.62078469 -0.47012302 -0.94410161 -0.44812944 -127.20863 0 104600 -127.20863 -127.20863 -1.1796831 -1.6851159 -0.87276719 -0.98116622 -127.20863 0 104700 -127.20863 -127.20863 -0.0046337674 -0.020901263 -0.048966136 0.055966096 -127.20863 0 104800 -127.20863 -127.20863 -0.0066443317 -0.012258804 -0.0069247486 -0.00074944289 -127.20863 0 104900 -127.20863 -127.20863 1.0479209e-05 -1.7914262e-05 3.9754718e-07 4.8954343e-05 -127.20863 0 105000 -127.20863 -127.20863 1.7477228e-09 -1.7622457e-08 -2.6994603e-08 4.9860229e-08 -127.20863 0 105060 -127.20863 -127.20863 -1.0715855e-09 -1.7293071e-09 1.4494788e-09 -2.9349283e-09 -127.20863 0 Loop time of 3.00639 on 1 procs for 687 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.206223648 -127.208627632 -127.208627632 Force two-norm initial, final = 0.723856 1.14134e-11 Force max component initial, final = 0.705075 6.05944e-12 Final line search alpha, max atom move = 1 6.05944e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3948 | 2.3948 | 2.3948 | 0.0 | 79.66 Neigh | 0.21125 | 0.21125 | 0.21125 | 0.0 | 7.03 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 3.57 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.03 Other | | 0.292 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51529 ave 51529 max 51529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51529 Ave neighs/atom = 444.216 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 : 105060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105060 -127.17933 -127.17933 77.419265 -22.884455 2.9285791 252.21367 -127.17933 0 105100 -127.18061 -127.18061 -20.507051 -46.011446 -4.4603127 -11.049394 -127.18061 0 105200 -127.18067 -127.18067 -1.5210019 -1.756954 -0.44011758 -2.3659342 -127.18067 0 105300 -127.18068 -127.18068 0.037222225 -0.43140816 0.64053268 -0.097457846 -127.18068 0 105400 -127.18068 -127.18068 -0.12271388 -0.30480871 0.083010201 -0.14634314 -127.18068 0 105500 -127.18068 -127.18068 -0.0085883557 -0.01191107 -0.0069561251 -0.0068978717 -127.18068 0 105600 -127.18068 -127.18068 -7.3677262e-05 9.2117622e-05 0.00011201025 -0.00042515966 -127.18068 0 105700 -127.18068 -127.18068 -2.3717851e-06 -3.2472561e-06 -1.4969437e-07 -3.7184049e-06 -127.18068 0 105800 -127.18068 -127.18068 -1.8898936e-07 -1.1059418e-07 -2.7186398e-07 -1.8450992e-07 -127.18068 0 105900 -127.18068 -127.18068 -2.0754082e-10 1.1572647e-09 -1.3779373e-09 -4.0194988e-10 -127.18068 0 105930 -127.18068 -127.18068 1.057722e-09 3.4670991e-10 1.478279e-09 1.3481772e-09 -127.18068 0 Loop time of 3.10644 on 1 procs for 870 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.179330122 -127.180678161 -127.180678161 Force two-norm initial, final = 0.535168 5.56856e-12 Force max component initial, final = 0.520868 3.05352e-12 Final line search alpha, max atom move = 1 3.05352e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3619 | 2.3619 | 2.3619 | 0.0 | 76.03 Neigh | 0.39238 | 0.39238 | 0.39238 | 0.0 | 12.63 Comm | 0.085527 | 0.085527 | 0.085527 | 0.0 | 2.75 Output | 0.015368 | 0.015368 | 0.015368 | 0.0 | 0.49 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.03 Other | | 0.2503 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51449 ave 51449 max 51449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51449 Ave neighs/atom = 443.526 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 : 105930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105930 -127.16131 -127.16131 49.698446 -16.196752 -1.6901043 166.98219 -127.16131 0 106000 -127.1619 -127.1619 -0.46716669 -1.9015773 3.1314771 -2.6313998 -127.1619 0 106100 -127.16191 -127.16191 -0.039806423 -0.13652416 -0.059078914 0.076183801 -127.16191 0 106200 -127.16191 -127.16191 -0.0063806932 0.092714639 -0.026713095 -0.085143623 -127.16191 0 106300 -127.16191 -127.16191 0.055916523 0.12497793 0.03774914 0.0050225032 -127.16191 0 106400 -127.16191 -127.16191 -0.0013860845 -0.0012279363 -0.0017768419 -0.0011534752 -127.16191 0 106500 -127.16191 -127.16191 -1.85922e-05 3.7794424e-06 -2.9080865e-05 -3.0475177e-05 -127.16191 0 106600 -127.16191 -127.16191 -6.9260009e-07 -6.2703162e-07 9.8385876e-07 -2.4346274e-06 -127.16191 0 106700 -127.16191 -127.16191 -3.1464017e-09 4.8506548e-09 -4.3298724e-09 -9.9599875e-09 -127.16191 0 106705 -127.16191 -127.16191 -3.5777728e-09 -4.8643593e-09 -4.5139822e-09 -1.3549768e-09 -127.16191 0 Loop time of 2.08949 on 1 procs for 775 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 = -127.161308715 -127.161912411 -127.161912411 Force two-norm initial, final = 0.354618 2.86343e-11 Force max component initial, final = 0.344926 1.00496e-11 Final line search alpha, max atom move = 1 1.00496e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6669 | 1.6669 | 1.6669 | 0.0 | 79.77 Neigh | 0.11147 | 0.11147 | 0.11147 | 0.0 | 5.33 Comm | 0.061096 | 0.061096 | 0.061096 | 0.0 | 2.92 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.04 Other | | 0.249 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 106705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106705 -127.15191 -127.15191 25.162126 -10.067973 -0.28984459 85.844195 -127.15191 0 106800 -127.15207 -127.15207 -0.21107998 -0.69620126 -0.10029593 0.16325726 -127.15207 0 106900 -127.15208 -127.15208 -0.011653685 0.0032105694 -0.01751316 -0.020658465 -127.15208 0 107000 -127.15208 -127.15208 -0.0011631417 0.013246908 0.00041435076 -0.017150684 -127.15208 0 107100 -127.15208 -127.15208 -3.6107859e-08 4.1314223e-06 4.6135832e-06 -8.8533291e-06 -127.15208 0 107188 -127.15208 -127.15208 6.0127447e-09 -5.9393071e-09 1.5530483e-08 8.447058e-09 -127.15208 0 Loop time of 1.48785 on 1 procs for 483 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 = -127.151910271 -127.152075762 -127.152075762 Force two-norm initial, final = 0.182788 3.89568e-11 Force max component initial, final = 0.177349 3.20873e-11 Final line search alpha, max atom move = 1 3.20873e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2324 | 1.2324 | 1.2324 | 0.0 | 82.83 Neigh | 0.067289 | 0.067289 | 0.067289 | 0.0 | 4.52 Comm | 0.038445 | 0.038445 | 0.038445 | 0.0 | 2.58 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.04 Other | | 0.149 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 107188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107188 -127.15097 -127.15097 5.0831355 3.4145002 0.2597234 11.575183 -127.15097 0 107200 -127.15098 -127.15098 -0.64190361 -0.41500734 -0.84027623 -0.67042725 -127.15098 0 107300 -127.15098 -127.15098 -0.0059401997 -0.0065543867 -0.0042095913 -0.0070566209 -127.15098 0 107400 -127.15098 -127.15098 0.00080900596 0.0021874845 0.00037404762 -0.00013451422 -127.15098 0 107500 -127.15098 -127.15098 -9.2439238e-08 -1.260691e-07 3.6012807e-07 -5.1137669e-07 -127.15098 0 107600 -127.15098 -127.15098 3.0366445e-07 2.3338408e-07 4.1674143e-07 2.6086784e-07 -127.15098 0 107650 -127.15098 -127.15098 1.1157788e-09 7.5541214e-09 -2.5606145e-09 -1.6461703e-09 -127.15098 0 Loop time of 1.33951 on 1 procs for 462 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 = -127.15097322 -127.150975874 -127.150975874 Force two-norm initial, final = 0.0253724 1.69271e-11 Force max component initial, final = 0.0239155 1.56077e-11 Final line search alpha, max atom move = 1 1.56077e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1402 | 1.1402 | 1.1402 | 0.0 | 85.12 Neigh | 0.008039 | 0.008039 | 0.008039 | 0.0 | 0.60 Comm | 0.049515 | 0.049515 | 0.049515 | 0.0 | 3.70 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.04 Other | | 0.1411 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107650 -127.1584 -127.1584 -18.763939 7.2133669 0.39543278 -63.900617 -127.1584 0 107700 -127.15849 -127.15849 1.9818999 -1.2528466 2.9504763 4.24807 -127.15849 0 107800 -127.15849 -127.15849 0.84909051 0.74144765 0.88746054 0.91836333 -127.15849 0 107900 -127.15849 -127.15849 -0.30725347 0.25018193 -0.85224711 -0.31969522 -127.15849 0 108000 -127.15849 -127.15849 -0.066521941 -0.066381345 0.02426012 -0.1574446 -127.15849 0 108100 -127.15849 -127.15849 -0.040682796 -0.077326803 -0.022664381 -0.022057206 -127.15849 0 108200 -127.15849 -127.15849 -0.00029357989 -0.00043971755 -0.00012661082 -0.0003144113 -127.15849 0 108300 -127.15849 -127.15849 -7.6609581e-06 -4.4770226e-06 -8.4605554e-06 -1.0045296e-05 -127.15849 0 108400 -127.15849 -127.15849 -3.1749092e-07 -5.1529127e-07 -6.3289509e-07 1.9571359e-07 -127.15849 0 108448 -127.15849 -127.15849 -2.133766e-09 -3.9427765e-09 -3.3983216e-09 9.3980018e-10 -127.15849 0 Loop time of 2.35446 on 1 procs for 798 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.158396415 -127.158492893 -127.158492893 Force two-norm initial, final = 0.136013 2.03107e-11 Force max component initial, final = 0.132027 8.14576e-12 Final line search alpha, max atom move = 1 8.14576e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9385 | 1.9385 | 1.9385 | 0.0 | 82.33 Neigh | 0.087699 | 0.087699 | 0.087699 | 0.0 | 3.72 Comm | 0.072802 | 0.072802 | 0.072802 | 0.0 | 3.09 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.04 Other | | 0.2544 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 108448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108448 -127.17438 -127.17438 -43.292037 11.885745 -1.6704654 -140.09139 -127.17438 0 108500 -127.17481 -127.17481 1.5785986 2.9439714 2.4900767 -0.6982522 -127.17481 0 108600 -127.17483 -127.17483 0.044033585 0.058803723 0.013769199 0.059527832 -127.17483 0 108700 -127.17483 -127.17483 -0.02380018 -0.0069988302 -0.0036626327 -0.060739077 -127.17483 0 108800 -127.17483 -127.17483 -2.439055e-05 -0.00025071542 1.0824543e-05 0.00016671923 -127.17483 0 108900 -127.17483 -127.17483 1.0757471e-08 7.6616369e-09 1.4399387e-08 1.021139e-08 -127.17483 0 108964 -127.17483 -127.17483 2.7129604e-09 -2.3992159e-09 1.5758475e-08 -5.2203783e-09 -127.17483 0 Loop time of 1.98399 on 1 procs for 516 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.17438245 -127.174833726 -127.174833726 Force two-norm initial, final = 0.297075 3.64378e-11 Force max component initial, final = 0.289429 3.25532e-11 Final line search alpha, max atom move = 1 3.25532e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5877 | 1.5877 | 1.5877 | 0.0 | 80.03 Neigh | 0.16395 | 0.16395 | 0.16395 | 0.0 | 8.26 Comm | 0.059703 | 0.059703 | 0.059703 | 0.0 | 3.01 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.03 Other | | 0.1719 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51468 ave 51468 max 51468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51468 Ave neighs/atom = 443.69 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 : 108964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108964 -127.19921 -127.19921 -65.163224 17.623316 -0.97031432 -212.14267 -127.19921 0 109000 -127.20018 -127.20018 -1.2858318 -14.320248 2.7428635 7.7198895 -127.20018 0 109100 -127.20026 -127.20026 -0.2933003 0.17259833 -1.5290744 0.47657514 -127.20026 0 109200 -127.20026 -127.20026 -0.14315436 0.19458111 -0.60776424 -0.016279959 -127.20026 0 109300 -127.20027 -127.20027 -0.1595515 0.11688688 -0.20169304 -0.39384834 -127.20027 0 109400 -127.20027 -127.20027 -0.0043210265 -0.042286623 0.06779799 -0.038474447 -127.20027 0 109500 -127.20027 -127.20027 -0.0043162906 -0.0071147705 0.0030008473 -0.0088349486 -127.20027 0 109600 -127.20027 -127.20027 -0.00045036668 0.00065164011 0.0039171978 -0.005919938 -127.20027 0 109700 -127.20027 -127.20027 -6.6057506e-06 0.0002961121 0.0012651721 -0.0015811015 -127.20027 0 109800 -127.20027 -127.20027 1.1132525e-07 -3.9248309e-06 -3.7506665e-06 8.0094731e-06 -127.20027 0 109879 -127.20027 -127.20027 -2.0967201e-09 -1.1467121e-08 7.0297489e-09 -1.852788e-09 -127.20027 0 Loop time of 3.24194 on 1 procs for 915 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.199207434 -127.200267926 -127.200267926 Force two-norm initial, final = 0.449866 9.43344e-11 Force max component initial, final = 0.43823 2.36829e-11 Final line search alpha, max atom move = 1 2.36829e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5468 | 2.5468 | 2.5468 | 0.0 | 78.56 Neigh | 0.17642 | 0.17642 | 0.17642 | 0.0 | 5.44 Comm | 0.11371 | 0.11371 | 0.11371 | 0.0 | 3.51 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.03 Other | | 0.4038 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 109879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109879 -127.23321 -127.23321 -91.03162 20.675734 -6.1139729 -287.65662 -127.23321 0 109900 -127.2349 -127.2349 -8.9428856 0.24927833 -45.835312 18.757377 -127.2349 0 110000 -127.23514 -127.23514 -1.5121185 3.6231419 23.28914 -31.448638 -127.23514 0 110100 -127.23517 -127.23517 -0.73509786 -0.64026735 -1.1072317 -0.45779457 -127.23517 0 110200 -127.23517 -127.23517 -0.050981385 -0.036969884 -0.095835672 -0.020138599 -127.23517 0 110300 -127.23517 -127.23517 0.0012588635 0.0028117733 0.0010579034 -9.308632e-05 -127.23517 0 110400 -127.23517 -127.23517 9.6132811e-05 0.00013605993 2.2446574e-05 0.00012989193 -127.23517 0 110500 -127.23517 -127.23517 4.4009205e-06 1.7984671e-06 4.6700337e-05 -3.5296043e-05 -127.23517 0 110600 -127.23517 -127.23517 -2.1964194e-08 -2.8164634e-09 1.4118631e-09 -6.4487981e-08 -127.23517 0 110700 -127.23517 -127.23517 2.4877113e-08 -3.8129102e-08 9.9453073e-08 1.3307369e-08 -127.23517 0 110714 -127.23517 -127.23517 4.7435087e-09 7.4725735e-09 1.1124e-09 5.6455525e-09 -127.23517 0 Loop time of 3.30119 on 1 procs for 835 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.233209462 -127.235169386 -127.235169386 Force two-norm initial, final = 0.609326 2.46544e-11 Force max component initial, final = 0.594102 1.54286e-11 Final line search alpha, max atom move = 1 1.54286e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5435 | 2.5435 | 2.5435 | 0.0 | 77.05 Neigh | 0.2096 | 0.2096 | 0.2096 | 0.0 | 6.35 Comm | 0.26022 | 0.26022 | 0.26022 | 0.0 | 7.88 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.03 Other | | 0.2866 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51569 ave 51569 max 51569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51569 Ave neighs/atom = 444.56 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 : 110714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110714 -127.27692 -127.27692 -111.09149 25.677729 -1.253033 -357.69918 -127.27692 0 110800 -127.27997 -127.27997 1.6979779 10.694843 -13.958594 8.3576852 -127.27997 0 110900 -127.28003 -127.28003 -0.067813801 -0.093835311 -0.10119899 -0.0084070991 -127.28003 0 111000 -127.28003 -127.28003 -0.36083863 -0.267748 -0.52401912 -0.29074876 -127.28003 0 111100 -127.28003 -127.28003 -0.1924706 -0.56381381 -0.34633698 0.33273898 -127.28003 0 111200 -127.28003 -127.28003 -0.012364464 -0.069535839 -0.069458053 0.1019005 -127.28003 0 111300 -127.28003 -127.28003 0.022906572 0.031117815 0.0078393393 0.029762562 -127.28003 0 111400 -127.28003 -127.28003 9.6277859e-06 2.4644375e-06 6.8621444e-05 -4.2202524e-05 -127.28003 0 111500 -127.28003 -127.28003 3.4660245e-08 1.0807525e-07 2.0861169e-08 -2.4955686e-08 -127.28003 0 111600 -127.28003 -127.28003 -9.7649904e-09 -3.7072279e-09 -1.1053997e-08 -1.4533746e-08 -127.28003 0 111670 -127.28003 -127.28003 -3.3645498e-09 -1.2663676e-09 -3.6316545e-09 -5.1956273e-09 -127.28003 0 Loop time of 3.05461 on 1 procs for 956 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.276919982 -127.280028302 -127.280028302 Force two-norm initial, final = 0.757652 1.42435e-11 Force max component initial, final = 0.738557 1.07276e-11 Final line search alpha, max atom move = 1 1.07276e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3588 | 2.3588 | 2.3588 | 0.0 | 77.22 Neigh | 0.25386 | 0.25386 | 0.25386 | 0.0 | 8.31 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 3.47 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.04 Other | | 0.3346 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51620 ave 51620 max 51620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51620 Ave neighs/atom = 445 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 : 111670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111670 -127.33084 -127.33084 -134.81284 25.24942 -1.0016427 -428.6863 -127.33084 0 111700 -127.33502 -127.33502 11.16718 10.28279 0.6051099 22.61364 -127.33502 0 111800 -127.33539 -127.33539 -0.69039445 -0.94493342 -0.22259017 -0.90365978 -127.33539 0 111900 -127.3354 -127.3354 -0.19194463 -0.21906061 -0.30412642 -0.052646858 -127.3354 0 112000 -127.3354 -127.3354 0.18926731 -0.02079175 0.3345515 0.25404218 -127.3354 0 112100 -127.3354 -127.3354 -0.0035741618 -0.00098989316 0.00096380099 -0.010696393 -127.3354 0 112200 -127.3354 -127.3354 0.01123095 -0.014286402 0.015927761 0.03205149 -127.3354 0 112293 -127.3354 -127.3354 -0.00025656565 0.0013960536 0.00048465373 -0.0026504043 -127.3354 0 Loop time of 2.49495 on 1 procs for 623 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.330843752 -127.335401422 -127.335401422 Force two-norm initial, final = 0.907258 6.37726e-06 Force max component initial, final = 0.884825 5.47054e-06 Final line search alpha, max atom move = 1 5.47054e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8721 | 1.8721 | 1.8721 | 0.0 | 75.04 Neigh | 0.32494 | 0.32494 | 0.32494 | 0.0 | 13.02 Comm | 0.087672 | 0.087672 | 0.087672 | 0.0 | 3.51 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.03 Other | | 0.2094 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51715 ave 51715 max 51715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51715 Ave neighs/atom = 445.819 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 : 112293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112293 -127.39558 -127.39558 -157.60192 24.018219 -0.33177436 -496.49222 -127.39558 0 112300 -127.39976 -127.39976 -20.566614 -47.769693 -34.380122 20.449974 -127.39976 0 112400 -127.40173 -127.40173 3.2451136 -12.279869 -7.1596152 29.174825 -127.40173 0 112500 -127.40184 -127.40184 1.5431002 -0.50332201 6.975288 -1.8426655 -127.40184 0 112600 -127.40184 -127.40184 1.0204605 1.1445475 2.9170683 -1.0002343 -127.40184 0 112700 -127.40184 -127.40184 0.13699716 0.16169193 0.1579214 0.091378171 -127.40184 0 112800 -127.40184 -127.40184 0.0027777281 -0.017654815 -0.0040169005 0.0300049 -127.40184 0 112900 -127.40184 -127.40184 -0.10815973 -0.098099306 -0.029097556 -0.19728234 -127.40184 0 113000 -127.40184 -127.40184 0.061919103 0.11629637 0.14174537 -0.072284437 -127.40184 0 113100 -127.40184 -127.40184 0.0017540185 -0.0011635799 0.0044656552 0.0019599802 -127.40184 0 113200 -127.40184 -127.40184 3.0665387e-06 -6.340763e-06 7.1221252e-06 8.4182538e-06 -127.40184 0 113300 -127.40184 -127.40184 9.1978626e-06 1.6516516e-05 1.4813678e-06 9.5957039e-06 -127.40184 0 113400 -127.40184 -127.40184 -1.9993592e-08 -3.1537e-08 -4.2852211e-08 1.4408437e-08 -127.40184 0 113500 -127.40184 -127.40184 3.910118e-09 7.6734718e-09 2.2247223e-09 1.8321599e-09 -127.40184 0 113505 -127.40184 -127.40184 -4.5090922e-09 -6.3591615e-09 -6.0790787e-09 -1.0890366e-09 -127.40184 0 Loop time of 5.37311 on 1 procs for 1212 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.395578939 -127.4018447 -127.4018447 Force two-norm initial, final = 1.0503 1.84286e-11 Force max component initial, final = 1.02436 1.31132e-11 Final line search alpha, max atom move = 1 1.31132e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1456 | 4.1456 | 4.1456 | 0.0 | 77.15 Neigh | 0.4926 | 0.4926 | 0.4926 | 0.0 | 9.17 Comm | 0.13304 | 0.13304 | 0.13304 | 0.0 | 2.48 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Modify | 0.0040588 | 0.0040588 | 0.0040588 | 0.0 | 0.08 Other | | 0.5974 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51715 ave 51715 max 51715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51715 Ave neighs/atom = 445.819 Neighbor list builds = 188 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113505 -127.4715 -127.4715 -181.43364 16.67078 0.63225362 -561.60396 -127.4715 0 113600 -127.47957 -127.47957 74.737556 108.53712 15.503113 100.17243 -127.47957 0 113700 -127.47972 -127.47972 0.016098768 -0.22614583 -0.54747946 0.82192158 -127.47972 0 113800 -127.47972 -127.47972 -0.13349981 -1.4221043 0.64076782 0.38083704 -127.47972 0 113900 -127.47972 -127.47972 0.10904028 0.045287715 0.17777084 0.10406227 -127.47972 0 114000 -127.47972 -127.47972 -0.1495414 -0.11388727 -0.23326149 -0.10147544 -127.47972 0 114100 -127.47972 -127.47972 -0.0036352936 -0.010420373 0.015360947 -0.015846455 -127.47972 0 114200 -127.47972 -127.47972 0.0021384654 0.0056992729 0.0026586316 -0.0019425081 -127.47972 0 114300 -127.47972 -127.47972 0.00020757244 0.0015930969 -0.0020017248 0.0010313452 -127.47972 0 114400 -127.47972 -127.47972 2.9775811e-09 4.1325216e-08 5.6329449e-08 -8.8721921e-08 -127.47972 0 114500 -127.47972 -127.47972 1.247199e-08 1.2048955e-08 1.2501034e-08 1.286598e-08 -127.47972 0 114516 -127.47972 -127.47972 -6.8996116e-10 -1.4073729e-10 9.5332263e-11 -2.0244785e-09 -127.47972 0 Loop time of 4.26681 on 1 procs for 1011 steps with 116 atoms 40.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.471495647 -127.479719158 -127.479719158 Force two-norm initial, final = 1.18727 5.48553e-12 Force max component initial, final = 1.15815 4.17496e-12 Final line search alpha, max atom move = 1 4.17496e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4456 | 3.4456 | 3.4456 | 0.0 | 80.75 Neigh | 0.25959 | 0.25959 | 0.25959 | 0.0 | 6.08 Comm | 0.16982 | 0.16982 | 0.16982 | 0.0 | 3.98 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.03 Other | | 0.3901 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 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 : 114516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114516 -127.55867 -127.55867 -203.93959 4.726329 3.2571541 -619.80226 -127.55867 0 114600 -127.56875 -127.56875 -8.1765152 -9.3035986 -10.521059 -4.7048876 -127.56875 0 114700 -127.56889 -127.56889 0.087162143 0.77140897 -0.41290917 -0.09701337 -127.56889 0 114800 -127.56889 -127.56889 0.27280515 -0.0057059932 0.49001159 0.33410985 -127.56889 0 114900 -127.56889 -127.56889 0.00091455335 0.03350443 0.005136529 -0.035897299 -127.56889 0 115000 -127.56889 -127.56889 0.0013553592 0.0014315209 -0.0010048046 0.0036393614 -127.56889 0 115100 -127.56889 -127.56889 -7.279865e-05 -3.8441143e-05 -0.0002773728 9.7417997e-05 -127.56889 0 115200 -127.56889 -127.56889 -3.4250137e-07 -1.979456e-07 -6.3984718e-07 -1.8971133e-07 -127.56889 0 115288 -127.56889 -127.56889 2.321964e-08 1.0529085e-08 3.150348e-08 2.7626355e-08 -127.56889 0 Loop time of 3.12263 on 1 procs for 772 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.558669103 -127.568892159 -127.568892159 Force two-norm initial, final = 1.3099 1.02367e-10 Force max component initial, final = 1.27747 6.48974e-11 Final line search alpha, max atom move = 1 6.48974e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3139 | 2.3139 | 2.3139 | 0.0 | 74.10 Neigh | 0.35833 | 0.35833 | 0.35833 | 0.0 | 11.48 Comm | 0.081616 | 0.081616 | 0.081616 | 0.0 | 2.61 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.03 Other | | 0.3677 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51791 ave 51791 max 51791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51791 Ave neighs/atom = 446.474 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115288 -127.65602 -127.65602 -220.90402 -10.001094 10.238349 -662.9493 -127.65602 0 115300 -127.66563 -127.66563 -20.534132 -39.89728 -44.122461 22.417346 -127.66563 0 115400 -127.66796 -127.66796 -3.3028956 -2.840153 -2.2215381 -4.8469957 -127.66796 0 115500 -127.66802 -127.66802 -0.7549734 0.097390576 -0.83373252 -1.5285782 -127.66802 0 115600 -127.66803 -127.66803 -0.26883315 -0.70395889 0.26704645 -0.36958701 -127.66803 0 115700 -127.66803 -127.66803 -0.047342761 -0.0016660525 0.004456271 -0.1448185 -127.66803 0 115800 -127.66803 -127.66803 0.0086331288 -0.018510788 0.0052534821 0.039156692 -127.66803 0 115900 -127.66803 -127.66803 0.0059468273 -0.00099768491 -0.0066368944 0.025475061 -127.66803 0 116000 -127.66803 -127.66803 -9.411629e-06 -0.00086392747 0.00059478957 0.00024090301 -127.66803 0 116100 -127.66803 -127.66803 1.6122378e-07 -3.523362e-06 2.712969e-06 1.2940643e-06 -127.66803 0 116121 -127.66803 -127.66803 -1.8629353e-07 -1.2653852e-07 -2.4818248e-07 -1.8415958e-07 -127.66803 0 Loop time of 3.21683 on 1 procs for 833 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.656018741 -127.668026513 -127.668026513 Force two-norm initial, final = 1.40165 6.95182e-10 Force max component initial, final = 1.36559 5.10937e-10 Final line search alpha, max atom move = 1 5.10937e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2659 | 2.2659 | 2.2659 | 0.0 | 70.44 Neigh | 0.58099 | 0.58099 | 0.58099 | 0.0 | 18.06 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 3.64 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.03 Other | | 0.2516 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51774 ave 51774 max 51774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51774 Ave neighs/atom = 446.328 Neighbor list builds = 194 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116121 -127.76086 -127.76086 -232.10168 -32.865852 20.438545 -683.87773 -127.76086 0 116200 -127.77369 -127.77369 14.560904 -31.727203 50.162668 25.247248 -127.77369 0 116300 -127.77398 -127.77398 -5.9849911 -9.2811028 -7.9206987 -0.75317184 -127.77398 0 116400 -127.77398 -127.77398 -0.26885739 -0.99744351 -1.1724933 1.3633647 -127.77398 0 116500 -127.77398 -127.77398 -0.17564001 -0.025482025 -0.23532626 -0.26611175 -127.77398 0 116600 -127.77398 -127.77398 0.0089350086 0.061495591 -0.017164446 -0.017526119 -127.77398 0 116700 -127.77398 -127.77398 0.006582902 -0.023313994 0.0070224778 0.036040223 -127.77398 0 116800 -127.77398 -127.77398 0.0023766006 0.0044896222 0.0065239669 -0.0038837873 -127.77398 0 116900 -127.77398 -127.77398 -0.010466733 -0.0084263172 -0.010498435 -0.012475446 -127.77398 0 117000 -127.77398 -127.77398 1.232415e-06 1.6722924e-05 -4.712423e-05 3.4098551e-05 -127.77398 0 117100 -127.77398 -127.77398 -2.0460438e-08 3.2451318e-07 -1.1198838e-07 -2.7390612e-07 -127.77398 0 117200 -127.77398 -127.77398 -1.6107349e-08 1.0254781e-08 -3.123435e-07 2.5376667e-07 -127.77398 0 117214 -127.77398 -127.77398 5.2299881e-09 1.0578036e-08 3.9846026e-08 -3.4734098e-08 -127.77398 0 Loop time of 3.79079 on 1 procs for 1093 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.76085687 -127.773982768 -127.773982768 Force two-norm initial, final = 1.44814 1.28205e-10 Force max component initial, final = 1.40782 8.19782e-11 Final line search alpha, max atom move = 1 8.19782e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0303 | 3.0303 | 3.0303 | 0.0 | 79.94 Neigh | 0.36143 | 0.36143 | 0.36143 | 0.0 | 9.53 Comm | 0.11009 | 0.11009 | 0.11009 | 0.0 | 2.90 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.03 Other | | 0.2875 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51798 ave 51798 max 51798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51798 Ave neighs/atom = 446.534 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117214 -127.86781 -127.86781 -231.47467 -62.460518 36.646807 -668.6103 -127.86781 0 117300 -127.8802 -127.8802 12.726617 11.580229 12.714838 13.884784 -127.8802 0 117400 -127.88053 -127.88053 -0.69319277 -0.68928768 -1.4245138 0.034223202 -127.88053 0 117500 -127.88054 -127.88054 -1.7306996 -3.2669816 -0.86453105 -1.0605862 -127.88054 0 117600 -127.88054 -127.88054 0.34552073 0.49924628 0.476311 0.061004904 -127.88054 0 117700 -127.88054 -127.88054 0.036367316 0.040873179 0.044082672 0.024146096 -127.88054 0 117800 -127.88054 -127.88054 0.0030349338 0.0015152911 0.0066610717 0.00092843875 -127.88054 0 117900 -127.88054 -127.88054 0.0068216576 0.0085020587 0.0061015833 0.0058613309 -127.88054 0 118000 -127.88054 -127.88054 3.0326855e-07 6.2732054e-07 1.785052e-07 1.0397989e-07 -127.88054 0 118100 -127.88054 -127.88054 9.6693384e-10 -1.2468931e-09 9.0246263e-09 -4.8769316e-09 -127.88054 0 118115 -127.88054 -127.88054 3.3380734e-09 3.8288374e-09 5.8798062e-09 3.0557659e-10 -127.88054 0 Loop time of 3.3581 on 1 procs for 901 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.867810205 -127.880540686 -127.880540686 Force two-norm initial, final = 1.42194 1.75548e-11 Force max component initial, final = 1.37552 1.20892e-11 Final line search alpha, max atom move = 1 1.20892e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4316 | 2.4316 | 2.4316 | 0.0 | 72.41 Neigh | 0.49045 | 0.49045 | 0.49045 | 0.0 | 14.60 Comm | 0.16279 | 0.16279 | 0.16279 | 0.0 | 4.85 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.03 Other | | 0.272 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 118115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118115 -127.96748 -127.96748 -216.55915 -98.859166 58.417802 -609.23609 -127.96748 0 118200 -127.97752 -127.97752 4.4545301 4.3462105 4.8940659 4.123314 -127.97752 0 118300 -127.97794 -127.97794 -2.7497097 -4.276311 -1.2213141 -2.7515039 -127.97794 0 118400 -127.97795 -127.97795 -0.17093486 0.4665791 -1.4111308 0.43174708 -127.97795 0 118500 -127.97795 -127.97795 -0.078315215 -0.05434516 -0.088691019 -0.091909465 -127.97795 0 118600 -127.97795 -127.97795 -0.092142975 -0.088919565 -0.15915883 -0.028350526 -127.97795 0 118700 -127.97795 -127.97795 -0.076334645 -0.035046886 -0.14398487 -0.049972178 -127.97795 0 118800 -127.97795 -127.97795 -0.0066428141 -0.016774989 -0.004707837 0.0015543836 -127.97795 0 118900 -127.97795 -127.97795 0.00016280304 -0.00030197198 0.00052278931 0.00026759179 -127.97795 0 119000 -127.97795 -127.97795 2.9908888e-05 4.9737504e-05 5.2982222e-05 -1.2993063e-05 -127.97795 0 119100 -127.97795 -127.97795 1.0823527e-05 1.7437369e-06 2.3724144e-05 7.0027011e-06 -127.97795 0 119200 -127.97795 -127.97795 2.6010371e-07 -1.3573988e-06 2.1783301e-06 -4.0620202e-08 -127.97795 0 119300 -127.97795 -127.97795 9.2692094e-09 1.8501075e-09 1.7606739e-08 8.3507819e-09 -127.97795 0 119306 -127.97795 -127.97795 1.7737782e-09 5.9177462e-09 1.0682537e-09 -1.6646652e-09 -127.97795 0 Loop time of 3.81021 on 1 procs for 1191 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 = -127.967484895 -127.977951776 -127.977951776 Force two-norm initial, final = 1.3095 1.48405e-11 Force max component initial, final = 1.25262 1.21602e-11 Final line search alpha, max atom move = 1 1.21602e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9616 | 2.9616 | 2.9616 | 0.0 | 77.73 Neigh | 0.35557 | 0.35557 | 0.35557 | 0.0 | 9.33 Comm | 0.13706 | 0.13706 | 0.13706 | 0.0 | 3.60 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.03 Other | | 0.3543 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 157 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119306 -128.04765 -128.04765 -170.91296 -133.08967 91.789536 -471.43875 -128.04765 0 119400 -128.05391 -128.05391 -23.470163 16.362209 -34.8858 -51.886896 -128.05391 0 119500 -128.05396 -128.05396 0.18512754 -4.9581972 -0.090630788 5.6042106 -128.05396 0 119600 -128.05396 -128.05396 0.19144776 0.050196176 0.36777236 0.15637474 -128.05396 0 119700 -128.05396 -128.05396 -0.15983911 -0.2923287 -0.035790116 -0.15139853 -128.05396 0 119800 -128.05396 -128.05396 -0.0027466987 0.006745781 8.555769e-05 -0.015071435 -128.05396 0 119900 -128.05396 -128.05396 2.2090889e-05 7.4334649e-05 2.9125729e-05 -3.7187711e-05 -128.05396 0 120000 -128.05396 -128.05396 6.4995585e-08 -1.5595659e-08 3.1060967e-07 -1.0002725e-07 -128.05396 0 120016 -128.05396 -128.05396 1.1596875e-09 1.4216158e-09 -9.4595678e-10 3.0034034e-09 -128.05396 0 Loop time of 2.72885 on 1 procs for 710 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.047646326 -128.053964395 -128.053964395 Force two-norm initial, final = 1.05121 2.47089e-11 Force max component initial, final = 0.968796 6.1726e-12 Final line search alpha, max atom move = 1 6.1726e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0789 | 2.0789 | 2.0789 | 0.0 | 76.18 Neigh | 0.31077 | 0.31077 | 0.31077 | 0.0 | 11.39 Comm | 0.12237 | 0.12237 | 0.12237 | 0.0 | 4.48 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.03 Other | | 0.2158 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120016 -128.09608 -128.09608 -106.62359 -167.11903 126.72682 -279.47856 -128.09608 0 120100 -128.09823 -128.09823 -1.2824171 11.723121 -9.8920891 -5.6782829 -128.09823 0 120200 -128.09827 -128.09827 0.21922176 0.095143276 0.40474441 0.15777761 -128.09827 0 120300 -128.09827 -128.09827 0.320892 0.30657756 0.41428214 0.24181629 -128.09827 0 120381 -128.09827 -128.09827 -0.020675534 -0.0032006626 -0.0070487757 -0.051777164 -128.09827 0 Loop time of 1.52625 on 1 procs for 365 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.096082963 -128.098273387 -128.098273387 Force two-norm initial, final = 0.731519 0.0001077 Force max component initial, final = 0.574097 0.000106366 Final line search alpha, max atom move = 1 0.000106366 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0745 | 1.0745 | 1.0745 | 0.0 | 70.40 Neigh | 0.2724 | 0.2724 | 0.2724 | 0.0 | 17.85 Comm | 0.057883 | 0.057883 | 0.057883 | 0.0 | 3.79 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.03 Other | | 0.1209 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 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 : 120381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120381 -128.10743 -128.10743 -22.175097 -168.93463 160.13583 -57.726492 -128.10743 0 120400 -128.10759 -128.10759 0.92413348 1.57904 -0.62612494 1.8194854 -128.10759 0 120500 -128.1076 -128.1076 -0.19307948 -0.84021667 1.3875052 -1.126527 -128.1076 0 120600 -128.1076 -128.1076 -0.056373762 -0.10832798 -0.2770772 0.2162839 -128.1076 0 120700 -128.1076 -128.1076 -0.055783488 -0.27538774 0.032273463 0.075763815 -128.1076 0 120800 -128.1076 -128.1076 -0.01358273 -0.0093787132 -0.022972149 -0.008397329 -128.1076 0 120900 -128.1076 -128.1076 -0.0012031894 -0.0057563549 -0.0033648994 0.005511686 -128.1076 0 121000 -128.1076 -128.1076 0.0033088131 -0.00033773318 0.0047176447 0.0055465279 -128.1076 0 121078 -128.1076 -128.1076 -0.005330974 -0.0054659115 -0.0063210492 -0.0042059613 -128.1076 0 Loop time of 2.62717 on 1 procs for 697 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.107426623 -128.107602775 -128.107602775 Force two-norm initial, final = 0.493427 1.96072e-05 Force max component initial, final = 0.346943 1.29776e-05 Final line search alpha, max atom move = 1 1.29776e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0507 | 2.0507 | 2.0507 | 0.0 | 78.06 Neigh | 0.11115 | 0.11115 | 0.11115 | 0.0 | 4.23 Comm | 0.097758 | 0.097758 | 0.097758 | 0.0 | 3.72 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.03 Other | | 0.3666 | | | 13.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51920 ave 51920 max 51920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51920 Ave neighs/atom = 447.586 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 : 121078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121078 -128.08233 -128.08233 60.854462 11.529002 9.2456508 161.78873 -128.08233 0 121100 -128.08292 -128.08292 4.7769499 7.7377275 -1.5753463 8.1684685 -128.08292 0 121200 -128.083 -128.083 -0.33315098 -0.27172013 -0.58015852 -0.1475743 -128.083 0 121300 -128.083 -128.083 0.26497643 0.64589568 0.051145591 0.097888013 -128.083 0 121400 -128.083 -128.083 0.011740948 0.019838551 0.005266015 0.010118279 -128.083 0 121500 -128.083 -128.083 0.002721254 0.014344777 -0.0041238313 -0.0020571836 -128.083 0 121600 -128.083 -128.083 -0.00012830464 -0.00045644232 -8.5897098e-05 0.00015742549 -128.083 0 121700 -128.083 -128.083 9.6741622e-07 1.8985348e-05 0.00017493053 -0.00019101363 -128.083 0 121800 -128.083 -128.083 9.6958638e-08 6.5026353e-07 3.3028426e-07 -6.8967188e-07 -128.083 0 121879 -128.083 -128.083 4.0045934e-09 6.2858358e-09 6.005039e-09 -2.7709474e-10 -128.083 0 Loop time of 2.00162 on 1 procs for 801 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 = -128.082326824 -128.083002572 -128.083002572 Force two-norm initial, final = 0.343989 1.96714e-11 Force max component initial, final = 0.332252 1.29105e-11 Final line search alpha, max atom move = 1 1.29105e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5944 | 1.5944 | 1.5944 | 0.0 | 79.66 Neigh | 0.16245 | 0.16245 | 0.16245 | 0.0 | 8.12 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 5.06 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.04 Other | | 0.1425 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 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 : 121879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121879 -128.05709 -128.05709 63.373562 -150.67189 170.31896 170.47362 -128.05709 0 121900 -128.05779 -128.05779 -0.11485373 -3.492781 -1.763535 4.9117548 -128.05779 0 122000 -128.0579 -128.0579 -0.18096459 0.35197743 -0.24677258 -0.64809862 -128.0579 0 122100 -128.0579 -128.0579 -0.096394391 -0.47397623 -0.11062782 0.29542088 -128.0579 0 122200 -128.0579 -128.0579 -0.35367141 -0.68871783 -0.46866118 0.096364788 -128.0579 0 122300 -128.0579 -128.0579 0.029048969 0.11548807 -0.34686012 0.31851896 -128.0579 0 122400 -128.0579 -128.0579 -0.018629972 0.027453001 -0.061097629 -0.022245289 -128.0579 0 122500 -128.0579 -128.0579 -0.00033708948 0.0012642416 -0.0023686833 9.3173261e-05 -128.0579 0 122600 -128.0579 -128.0579 0.00024953896 0.00033800519 0.00032141558 8.9196108e-05 -128.0579 0 122700 -128.0579 -128.0579 -2.5572339e-08 -2.0594942e-08 2.6694831e-07 -3.2307038e-07 -128.0579 0 122765 -128.0579 -128.0579 6.3821704e-10 8.9786532e-10 2.7297933e-10 7.4380648e-10 -128.0579 0 Loop time of 3.77455 on 1 procs for 886 steps with 116 atoms 38.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.057091514 -128.05790187 -128.05790187 Force two-norm initial, final = 0.590228 3.8757e-12 Force max component initial, final = 0.350129 1.84479e-12 Final line search alpha, max atom move = 1 1.84479e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1148 | 3.1148 | 3.1148 | 0.0 | 82.52 Neigh | 0.16979 | 0.16979 | 0.16979 | 0.0 | 4.50 Comm | 0.17942 | 0.17942 | 0.17942 | 0.0 | 4.75 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.013277 | 0.013277 | 0.013277 | 0.0 | 0.35 Other | | 0.297 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 122765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122765 -128.01492 -128.01492 107.12452 -132.49024 167.14824 286.71556 -128.01492 0 122800 -128.01675 -128.01675 4.0411747 7.0590538 7.6162399 -2.5517696 -128.01675 0 122900 -128.01694 -128.01694 -1.8618187 -1.2435009 -4.8878713 0.54591609 -128.01694 0 123000 -128.01694 -128.01694 0.1217893 -0.40594544 1.2699208 -0.49860741 -128.01694 0 123100 -128.01694 -128.01694 -0.053644539 0.097552316 -0.1115495 -0.14693643 -128.01694 0 123200 -128.01694 -128.01694 -0.061911336 -0.0027958293 -0.22850379 0.045565615 -128.01694 0 123300 -128.01694 -128.01694 0.0018837466 0.0059699119 -0.013792292 0.01347362 -128.01694 0 123400 -128.01694 -128.01694 0.026991567 0.04657327 0.017702702 0.01669873 -128.01694 0 123500 -128.01694 -128.01694 0.0021174392 0.0053966582 0.0073062518 -0.0063505924 -128.01694 0 123600 -128.01694 -128.01694 0.0015647956 0.0021760644 0.0012997635 0.0012185589 -128.01694 0 123653 -128.01694 -128.01694 -0.00025843185 0.00032640173 -0.00053326165 -0.00056843564 -128.01694 0 Loop time of 3.33479 on 1 procs for 888 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.014919421 -128.016944462 -128.016944462 Force two-norm initial, final = 0.748128 1.7436e-06 Force max component initial, final = 0.588948 1.16757e-06 Final line search alpha, max atom move = 1 1.16757e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7516 | 2.7516 | 2.7516 | 0.0 | 82.51 Neigh | 0.20231 | 0.20231 | 0.20231 | 0.0 | 6.07 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 3.43 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.03 Other | | 0.2653 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 123653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123653 -127.96798 -127.96798 122.22927 -109.91649 147.61387 328.99045 -127.96798 0 123700 -127.97045 -127.97045 10.455119 23.767697 -13.830094 21.427755 -127.97045 0 123800 -127.97055 -127.97055 3.8352358 -0.050308598 7.2811089 4.274907 -127.97055 0 123900 -127.97055 -127.97055 -0.021934003 0.0086461867 0.20278499 -0.27723319 -127.97055 0 124000 -127.97055 -127.97055 0.10922312 0.17507746 0.010763888 0.141828 -127.97055 0 124100 -127.97055 -127.97055 0.057924872 0.075650173 0.0089894962 0.089134947 -127.97055 0 124200 -127.97055 -127.97055 0.021298446 0.030977393 0.0068163593 0.026101585 -127.97055 0 124300 -127.97055 -127.97055 0.029888599 0.055680799 0.0054199432 0.028565053 -127.97055 0 124400 -127.97055 -127.97055 -0.00092430603 -0.00077043366 -0.00074772061 -0.0012547638 -127.97055 0 124500 -127.97055 -127.97055 -0.00037946905 -0.00065101925 -0.0023235842 0.0018361963 -127.97055 0 124600 -127.97055 -127.97055 -6.3374891e-06 3.0336916e-06 1.3895595e-06 -2.3435718e-05 -127.97055 0 124700 -127.97055 -127.97055 -8.5013877e-07 -8.3316699e-07 -1.9595251e-06 2.4227573e-07 -127.97055 0 124774 -127.97055 -127.97055 -4.8973982e-08 -3.9801234e-08 -6.8936652e-08 -3.8184062e-08 -127.97055 0 Loop time of 3.72053 on 1 procs for 1121 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.96798271 -127.970553358 -127.970553358 Force two-norm initial, final = 0.791838 1.83417e-10 Force max component initial, final = 0.675929 1.41654e-10 Final line search alpha, max atom move = 1 1.41654e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0519 | 3.0519 | 3.0519 | 0.0 | 82.03 Neigh | 0.18203 | 0.18203 | 0.18203 | 0.0 | 4.89 Comm | 0.19058 | 0.19058 | 0.19058 | 0.0 | 5.12 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.03 Other | | 0.2945 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 124774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124774 -127.92381 -127.92381 116.00394 -90.752601 123.41562 315.3488 -127.92381 0 124800 -127.92587 -127.92587 -13.279468 -18.493229 -6.4094064 -14.93577 -127.92587 0 124900 -127.92615 -127.92615 1.0998123 1.5091741 0.48798492 1.3022778 -127.92615 0 125000 -127.92615 -127.92615 -0.24127941 -0.38805726 0.56725399 -0.90303496 -127.92615 0 125100 -127.92615 -127.92615 0.0012042091 -0.0048209041 -0.046201128 0.054634659 -127.92615 0 125200 -127.92615 -127.92615 0.00021328051 0.00030735886 0.00017401705 0.00015846562 -127.92615 0 125300 -127.92615 -127.92615 -4.5036411e-06 3.7698819e-06 -1.083273e-05 -6.4480749e-06 -127.92615 0 125400 -127.92615 -127.92615 -1.6881314e-07 -1.2462919e-07 -7.887658e-07 4.0695556e-07 -127.92615 0 125500 -127.92615 -127.92615 -4.7122068e-08 -5.2410578e-08 -5.2107965e-08 -3.684766e-08 -127.92615 0 125556 -127.92615 -127.92615 2.5083384e-09 5.8129453e-10 2.6537881e-09 4.2899326e-09 -127.92615 0 Loop time of 3.28166 on 1 procs for 782 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.923806932 -127.92615285 -127.92615285 Force two-norm initial, final = 0.737524 1.29762e-11 Force max component initial, final = 0.648061 8.81565e-12 Final line search alpha, max atom move = 1 8.81565e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6424 | 2.6424 | 2.6424 | 0.0 | 80.52 Neigh | 0.21691 | 0.21691 | 0.21691 | 0.0 | 6.61 Comm | 0.16111 | 0.16111 | 0.16111 | 0.0 | 4.91 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.03 Other | | 0.26 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 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 : 125556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125556 -127.88665 -127.88665 99.705649 -67.530608 98.79108 267.85647 -127.88665 0 125600 -127.88827 -127.88827 -3.7864092 -6.7927144 -5.4809057 0.91439237 -127.88827 0 125700 -127.88835 -127.88835 -6.0388045 -3.3126795 -5.0881074 -9.7156267 -127.88835 0 125800 -127.88835 -127.88835 -0.19553346 -0.48276409 -0.2087892 0.10495292 -127.88835 0 125900 -127.88835 -127.88835 -0.049483086 -0.13501962 0.023045329 -0.036474966 -127.88835 0 126000 -127.88835 -127.88835 0.021649371 0.045279073 -0.075324246 0.094993288 -127.88835 0 126100 -127.88835 -127.88835 0.0098567095 -0.0013333211 0.020971874 0.0099315754 -127.88835 0 126200 -127.88835 -127.88835 8.0454221e-05 0.028386225 -0.028104959 -3.990395e-05 -127.88835 0 126300 -127.88835 -127.88835 -0.049732977 -0.050639106 -0.064847141 -0.033712685 -127.88835 0 126385 -127.88835 -127.88835 0.00042060684 0.00039962444 0.00031285828 0.00054933779 -127.88835 0 Loop time of 3.10228 on 1 procs for 829 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.886649602 -127.888354209 -127.888354209 Force two-norm initial, final = 0.617707 1.60312e-06 Force max component initial, final = 0.550593 1.12916e-06 Final line search alpha, max atom move = 1 1.12916e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5751 | 2.5751 | 2.5751 | 0.0 | 83.01 Neigh | 0.18494 | 0.18494 | 0.18494 | 0.0 | 5.96 Comm | 0.11766 | 0.11766 | 0.11766 | 0.0 | 3.79 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.03 Other | | 0.2234 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 126385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126385 -127.85873 -127.85873 73.855546 -48.242059 68.631385 201.17731 -127.85873 0 126400 -127.85951 -127.85951 20.017563 13.336574 23.054092 23.662023 -127.85951 0 126500 -127.8597 -127.8597 -0.85879119 -0.33045721 2.3416098 -4.5875262 -127.8597 0 126600 -127.8597 -127.8597 -0.0024021377 -0.0074714267 0.12666736 -0.12640234 -127.8597 0 126700 -127.8597 -127.8597 -0.013323514 -0.058050895 0.051840049 -0.033759696 -127.8597 0 126800 -127.8597 -127.8597 -0.044447242 0.018409852 0.039834743 -0.19158632 -127.8597 0 126900 -127.8597 -127.8597 -7.0363688e-05 -2.3249481e-05 0.00088614599 -0.0010739876 -127.8597 0 127000 -127.8597 -127.8597 -4.743848e-06 -4.2727271e-05 7.0778378e-05 -4.2282651e-05 -127.8597 0 127100 -127.8597 -127.8597 2.7108308e-06 2.2426995e-06 2.3892826e-06 3.5005102e-06 -127.8597 0 127181 -127.8597 -127.8597 -2.2284029e-09 1.2159331e-09 -2.3397228e-09 -5.5614191e-09 -127.8597 0 Loop time of 2.91134 on 1 procs for 796 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.858728616 -127.859703258 -127.859703258 Force two-norm initial, final = 0.459285 2.72129e-11 Force max component initial, final = 0.413618 1.14339e-11 Final line search alpha, max atom move = 1 1.14339e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3873 | 2.3873 | 2.3873 | 0.0 | 82.00 Neigh | 0.0788 | 0.0788 | 0.0788 | 0.0 | 2.71 Comm | 0.096419 | 0.096419 | 0.096419 | 0.0 | 3.31 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.03 Other | | 0.3476 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 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 : 127181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127181 -127.84122 -127.84122 45.483738 -30.705854 40.820197 126.33687 -127.84122 0 127200 -127.84155 -127.84155 -3.1889634 -0.3216795 -9.6873709 0.44216014 -127.84155 0 127300 -127.84161 -127.84161 0.02115438 0.66530003 -0.2125774 -0.38925949 -127.84161 0 127400 -127.84161 -127.84161 -0.00016985933 -0.025789815 -0.011947171 0.037227408 -127.84161 0 127500 -127.84161 -127.84161 -0.01686694 0.0016307266 -0.023749034 -0.028482513 -127.84161 0 127600 -127.84161 -127.84161 0.022722993 -0.17794685 0.10562691 0.14048892 -127.84161 0 127700 -127.84161 -127.84161 -0.0041943132 0.001473282 -0.0085831992 -0.0054730225 -127.84161 0 127772 -127.84161 -127.84161 0.00067966563 0.00020235786 0.00070379592 0.0011328431 -127.84161 0 Loop time of 2.18577 on 1 procs for 591 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.841219119 -127.841608915 -127.841608915 Force two-norm initial, final = 0.287234 2.78252e-06 Force max component initial, final = 0.259788 2.32945e-06 Final line search alpha, max atom move = 1 2.32945e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7431 | 1.7431 | 1.7431 | 0.0 | 79.75 Neigh | 0.099577 | 0.099577 | 0.099577 | 0.0 | 4.56 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 5.44 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.03 Other | | 0.2233 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 127772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127772 -127.83468 -127.83468 20.295883 -10.270591 19.98783 51.170409 -127.83468 0 127800 -127.83474 -127.83474 -3.1543429 -0.75127566 -7.0672168 -1.6445362 -127.83474 0 127900 -127.83474 -127.83474 -0.3433379 0.96458241 -1.2512894 -0.74330672 -127.83474 0 128000 -127.83474 -127.83474 0.080951522 0.1212715 0.032399476 0.08918359 -127.83474 0 128100 -127.83474 -127.83474 -0.0071857598 0.015861858 -0.049191972 0.011772834 -127.83474 0 128200 -127.83474 -127.83474 0.00085856591 -0.0038068264 0.006371949 1.0575176e-05 -127.83474 0 128300 -127.83474 -127.83474 -0.00066808538 -0.00068165195 -0.0007244705 -0.00059813367 -127.83474 0 128400 -127.83474 -127.83474 -9.2927049e-06 1.4573688e-05 -4.8703608e-05 6.2518059e-06 -127.83474 0 128500 -127.83474 -127.83474 -1.8235767e-07 -1.3035772e-06 -1.0574621e-06 1.8139663e-06 -127.83474 0 128600 -127.83474 -127.83474 -3.3521261e-08 -9.2699052e-08 7.6467028e-09 -1.5511434e-08 -127.83474 0 128700 -127.83474 -127.83474 1.2319883e-09 3.0300592e-09 9.3942582e-10 -2.7352004e-10 -127.83474 0 128724 -127.83474 -127.83474 -2.0310063e-10 6.1321846e-10 2.9762212e-09 -4.1987416e-09 -127.83474 0 Loop time of 2.6812 on 1 procs for 952 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 = -127.834683308 -127.83474439 -127.83474439 Force two-norm initial, final = 0.117512 1.09152e-11 Force max component initial, final = 0.105233 8.63479e-12 Final line search alpha, max atom move = 1 8.63479e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2489 | 2.2489 | 2.2489 | 0.0 | 83.88 Neigh | 0.018204 | 0.018204 | 0.018204 | 0.0 | 0.68 Comm | 0.11914 | 0.11914 | 0.11914 | 0.0 | 4.44 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.04 Other | | 0.2937 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51934 ave 51934 max 51934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51934 Ave neighs/atom = 447.707 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 : 128724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128724 -127.83918 -127.83918 -11.803233 4.8844234 -10.139065 -30.155057 -127.83918 0 128800 -127.8392 -127.8392 0.63265085 0.18203942 0.77825003 0.9376631 -127.8392 0 128900 -127.8392 -127.8392 0.088761311 0.093645273 0.041699517 0.13093914 -127.8392 0 129000 -127.8392 -127.8392 -0.0017187882 -0.026129799 0.010463331 0.010510103 -127.8392 0 129100 -127.8392 -127.8392 0.00024746159 -0.00031698639 0.0040801526 -0.0030207814 -127.8392 0 129200 -127.8392 -127.8392 9.0931163e-08 2.1807425e-08 4.5809542e-08 2.0517652e-07 -127.8392 0 129297 -127.8392 -127.8392 -2.1714344e-09 -5.660519e-09 -4.0277537e-09 3.1739696e-09 -127.8392 0 Loop time of 1.76739 on 1 procs for 573 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.839176473 -127.839198254 -127.839198254 Force two-norm initial, final = 0.0677627 3.23797e-11 Force max component initial, final = 0.0620173 1.16411e-11 Final line search alpha, max atom move = 1 1.16411e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5333 | 1.5333 | 1.5333 | 0.0 | 86.76 Neigh | 0.038855 | 0.038855 | 0.038855 | 0.0 | 2.20 Comm | 0.074612 | 0.074612 | 0.074612 | 0.0 | 4.22 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.04 Other | | 0.1198 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129297 -127.85465 -127.85465 -39.401061 23.795593 -35.270787 -106.72799 -127.85465 0 129300 -127.85467 -127.85467 13.653628 -38.832201 29.214521 50.578564 -127.85467 0 129400 -127.85492 -127.85492 0.92464233 1.0483644 0.71125854 1.014304 -127.85492 0 129500 -127.85493 -127.85493 0.046323174 0.3548373 -0.06052625 -0.15534152 -127.85493 0 129600 -127.85493 -127.85493 0.055396136 -0.14114018 0.035448617 0.27187997 -127.85493 0 129700 -127.85493 -127.85493 -0.0028386777 -0.018086385 -0.015698668 0.02526902 -127.85493 0 129800 -127.85493 -127.85493 0.00028882555 -0.0016791988 -0.0057210467 0.0082667222 -127.85493 0 129900 -127.85493 -127.85493 -0.0016546271 -0.0016812117 -0.0030385137 -0.00024415596 -127.85493 0 130000 -127.85493 -127.85493 9.7703426e-06 -3.5669037e-06 -3.4876538e-06 3.6365585e-05 -127.85493 0 130100 -127.85493 -127.85493 7.1822628e-08 8.1147965e-08 3.1531714e-08 1.027882e-07 -127.85493 0 130135 -127.85493 -127.85493 1.1170914e-08 1.0282246e-08 -1.271737e-09 2.4502234e-08 -127.85493 0 Loop time of 2.74799 on 1 procs for 838 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.854645029 -127.854925202 -127.854925202 Force two-norm initial, final = 0.241897 5.84244e-11 Force max component initial, final = 0.219492 5.03909e-11 Final line search alpha, max atom move = 1 5.03909e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2802 | 2.2802 | 2.2802 | 0.0 | 82.98 Neigh | 0.092628 | 0.092628 | 0.092628 | 0.0 | 3.37 Comm | 0.12354 | 0.12354 | 0.12354 | 0.0 | 4.50 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.03 Other | | 0.2505 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51950 ave 51950 max 51950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51950 Ave neighs/atom = 447.845 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130135 -127.88063 -127.88063 -62.395612 45.304883 -59.132172 -173.35955 -127.88063 0 130200 -127.88137 -127.88137 0.35251598 -3.7312395 -1.9977542 6.7865416 -127.88137 0 130300 -127.88141 -127.88141 0.26541408 1.0140725 0.16481805 -0.38264828 -127.88141 0 130400 -127.88141 -127.88141 -0.33959357 0.37866947 -0.28467673 -1.1127735 -127.88141 0 130500 -127.88141 -127.88141 -0.044669662 -0.033205986 -0.038594127 -0.062208874 -127.88141 0 130600 -127.88141 -127.88141 0.037178664 0.076729232 -0.015195965 0.050002725 -127.88141 0 130700 -127.88141 -127.88141 -0.00063472709 -0.0057067168 0.0097713457 -0.0059688101 -127.88141 0 130800 -127.88141 -127.88141 0.0030487922 0.0026202331 0.0082383606 -0.0017122172 -127.88141 0 130900 -127.88141 -127.88141 -0.00017382651 -0.0002309721 -0.00012290956 -0.00016759787 -127.88141 0 131000 -127.88141 -127.88141 -4.0682837e-07 2.5176818e-08 -7.9512425e-07 -4.5053768e-07 -127.88141 0 131100 -127.88141 -127.88141 2.1419647e-09 -1.940527e-09 2.0565113e-09 6.3099099e-09 -127.88141 0 131173 -127.88141 -127.88141 9.4024095e-10 5.1792419e-10 2.3372767e-09 -3.44781e-11 -127.88141 0 Loop time of 3.35272 on 1 procs for 1038 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.880629016 -127.881407055 -127.881407055 Force two-norm initial, final = 0.397473 7.17301e-12 Force max component initial, final = 0.356492 4.80575e-12 Final line search alpha, max atom move = 1 4.80575e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7832 | 2.7832 | 2.7832 | 0.0 | 83.01 Neigh | 0.21954 | 0.21954 | 0.21954 | 0.0 | 6.55 Comm | 0.082981 | 0.082981 | 0.082981 | 0.0 | 2.48 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.03 Other | | 0.2656 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 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 : 131173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131173 -127.91608 -127.91608 -87.358254 57.70577 -84.109349 -235.67118 -127.91608 0 131200 -127.91734 -127.91734 12.639339 55.020062 -8.3083396 -8.7937068 -127.91734 0 131300 -127.91751 -127.91751 -7.1120444 3.1679105 -10.888775 -13.615269 -127.91751 0 131400 -127.91752 -127.91752 0.11345433 0.33818334 0.087544461 -0.08536481 -127.91752 0 131500 -127.91752 -127.91752 0.076164835 0.12314292 -0.205155 0.31050658 -127.91752 0 131600 -127.91752 -127.91752 -0.03240832 0.032268966 -0.014118978 -0.11537495 -127.91752 0 131700 -127.91752 -127.91752 0.019990108 0.027677163 -0.043318426 0.075611588 -127.91752 0 131800 -127.91752 -127.91752 0.0087613481 0.0052577581 0.0039480624 0.017078224 -127.91752 0 131900 -127.91752 -127.91752 0.0083988445 0.037553696 -0.0282963 0.015939138 -127.91752 0 132000 -127.91752 -127.91752 0.00025217497 -0.0019944083 0.0011630404 0.0015878928 -127.91752 0 132100 -127.91752 -127.91752 0.00091986625 0.0020690437 -0.0018729553 0.0025635104 -127.91752 0 132200 -127.91752 -127.91752 -0.00062132768 -0.002921841 0.001053479 4.3789211e-06 -127.91752 0 132300 -127.91752 -127.91752 -1.6222935e-08 -1.6307553e-07 -1.4269263e-07 2.5709935e-07 -127.91752 0 132385 -127.91752 -127.91752 3.0704287e-08 2.331137e-08 3.9638213e-08 2.916328e-08 -127.91752 0 Loop time of 4.04317 on 1 procs for 1212 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.916077989 -127.917524108 -127.917524108 Force two-norm initial, final = 0.540705 1.12274e-10 Force max component initial, final = 0.484559 8.14864e-11 Final line search alpha, max atom move = 1 8.14864e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2905 | 3.2905 | 3.2905 | 0.0 | 81.38 Neigh | 0.28486 | 0.28486 | 0.28486 | 0.0 | 7.05 Comm | 0.1209 | 0.1209 | 0.1209 | 0.0 | 2.99 Output | 0.016326 | 0.016326 | 0.016326 | 0.0 | 0.40 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.03 Other | | 0.3293 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51990 ave 51990 max 51990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51990 Ave neighs/atom = 448.19 Neighbor list builds = 137 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 : 132385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132385 -127.95892 -127.95892 -101.87839 78.107645 -106.7005 -277.04231 -127.95892 0 132400 -127.96062 -127.96062 -15.349171 -10.13302 -6.314972 -29.599523 -127.96062 0 132500 -127.96098 -127.96098 -3.0449088 -4.1272109 -3.7432577 -1.2642577 -127.96098 0 132600 -127.96099 -127.96099 -0.13330075 -0.81081962 -0.025243448 0.43616083 -127.96099 0 132700 -127.96099 -127.96099 0.078342184 -0.015740436 0.15769644 0.093070548 -127.96099 0 132800 -127.96099 -127.96099 -0.0016431915 -0.0033938254 -0.0053677919 0.003832043 -127.96099 0 132900 -127.96099 -127.96099 -0.00022084085 0.00078356666 -0.0033712265 0.0019251373 -127.96099 0 133000 -127.96099 -127.96099 -3.9809949e-07 -1.1507184e-06 -2.3544885e-06 2.3109085e-06 -127.96099 0 133100 -127.96099 -127.96099 9.0215643e-08 -4.7634405e-08 2.9030781e-07 2.7973528e-08 -127.96099 0 133200 -127.96099 -127.96099 -7.7144815e-09 2.8743104e-08 -1.4140992e-08 -3.7745556e-08 -127.96099 0 133300 -127.96099 -127.96099 -1.0539477e-09 2.884865e-09 -4.1806902e-09 -1.8660179e-09 -127.96099 0 133400 -127.96099 -127.96099 -1.9783095e-09 -3.5575544e-09 1.5714025e-10 -2.5345144e-09 -127.96099 0 133419 -127.96099 -127.96099 -1.5834155e-09 1.5624081e-09 -3.9952824e-09 -2.3173721e-09 -127.96099 0 Loop time of 3.34537 on 1 procs for 1034 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.958923604 -127.960989206 -127.960989206 Force two-norm initial, final = 0.64617 1.03209e-11 Force max component initial, final = 0.569508 8.21163e-12 Final line search alpha, max atom move = 1 8.21163e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6515 | 2.6515 | 2.6515 | 0.0 | 79.26 Neigh | 0.22866 | 0.22866 | 0.22866 | 0.0 | 6.83 Comm | 0.1391 | 0.1391 | 0.1391 | 0.0 | 4.16 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.03 Other | | 0.3247 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52055 ave 52055 max 52055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52055 Ave neighs/atom = 448.75 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133419 -128.0054 -128.0054 -110.86133 95.728993 -128.6848 -299.62818 -128.0054 0 133500 -128.00775 -128.00775 0.37041403 0.49387826 -1.1003467 1.7177105 -128.00775 0 133600 -128.00781 -128.00781 -0.049525725 -0.22924139 0.15555931 -0.074895098 -128.00781 0 133700 -128.00781 -128.00781 -0.1943156 -0.50446562 -0.074840732 -0.003640445 -128.00781 0 133800 -128.00781 -128.00781 0.10471134 0.10077114 0.23294314 -0.019580269 -128.00781 0 133900 -128.00781 -128.00781 -0.034190948 -0.022341744 -0.050142519 -0.030088582 -128.00781 0 134000 -128.00781 -128.00781 0.00064900644 0.0087676599 0.00067197583 -0.0074926164 -128.00781 0 134100 -128.00781 -128.00781 0.014968085 0.018255831 0.011669238 0.014979186 -128.00781 0 134200 -128.00781 -128.00781 0.0014955617 0.0024672238 0.013244824 -0.011225363 -128.00781 0 134300 -128.00781 -128.00781 -2.8569593e-06 -1.7584895e-06 -5.1846034e-06 -1.6277851e-06 -128.00781 0 134341 -128.00781 -128.00781 -9.8166496e-09 -4.1420561e-08 -3.0470631e-09 1.5017675e-08 -128.00781 0 Loop time of 2.92119 on 1 procs for 922 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 = -128.0054033 -128.007814496 -128.007814496 Force two-norm initial, final = 0.714187 1.52841e-10 Force max component initial, final = 0.615796 8.50931e-11 Final line search alpha, max atom move = 1 8.50931e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3671 | 2.3671 | 2.3671 | 0.0 | 81.03 Neigh | 0.20083 | 0.20083 | 0.20083 | 0.0 | 6.88 Comm | 0.073935 | 0.073935 | 0.073935 | 0.0 | 2.53 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.04 Other | | 0.278 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52079 ave 52079 max 52079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52079 Ave neighs/atom = 448.957 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 : 134341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134341 -128.04922 -128.04922 -99.909876 119.05965 -146.42604 -272.36324 -128.04922 0 134400 -128.05124 -128.05124 -1.9382558 -2.2865948 -1.6794993 -1.8486732 -128.05124 0 134500 -128.0513 -128.0513 0.14705677 0.025253592 0.018426187 0.39749054 -128.0513 0 134600 -128.0513 -128.0513 -0.06398831 0.13489552 -0.051656902 -0.27520355 -128.0513 0 134700 -128.0513 -128.0513 0.005709296 -0.0047978284 0.018332855 0.0035928611 -128.0513 0 134800 -128.0513 -128.0513 0.0066360659 -0.0039649022 -0.0016023866 0.025475487 -128.0513 0 134900 -128.0513 -128.0513 0.00028959671 0.0008561246 0.0011228315 -0.001110166 -128.0513 0 135000 -128.0513 -128.0513 -6.0685543e-05 -2.7625323e-05 -0.00014878595 -5.6453567e-06 -128.0513 0 135100 -128.0513 -128.0513 -1.8765663e-07 1.5914013e-06 -1.8688729e-06 -2.8549827e-07 -128.0513 0 135200 -128.0513 -128.0513 -4.3241425e-09 -5.5381575e-09 -1.9648789e-09 -5.4693911e-09 -128.0513 0 135277 -128.0513 -128.0513 -1.1220129e-10 -5.1164197e-09 -8.3503222e-11 4.863319e-09 -128.0513 0 Loop time of 3.0853 on 1 procs for 936 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.049223569 -128.051301846 -128.051301846 Force two-norm initial, final = 0.694791 1.81908e-11 Force max component initial, final = 0.559621 1.05081e-11 Final line search alpha, max atom move = 1 1.05081e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5034 | 2.5034 | 2.5034 | 0.0 | 81.14 Neigh | 0.1698 | 0.1698 | 0.1698 | 0.0 | 5.50 Comm | 0.081016 | 0.081016 | 0.081016 | 0.0 | 2.63 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.03 Other | | 0.3299 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52079 ave 52079 max 52079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52079 Ave neighs/atom = 448.957 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 : 135277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135277 -128.08052 -128.08052 -70.135274 138.68407 -157.50053 -191.58936 -128.08052 0 135300 -128.08146 -128.08146 -2.295215 -17.69914 -10.46198 21.275475 -128.08146 0 135400 -128.08159 -128.08159 -1.8161419 -1.1740196 -6.4711974 2.1967913 -128.08159 0 135500 -128.08159 -128.08159 0.082523487 0.42407083 0.30114157 -0.47764193 -128.08159 0 135600 -128.08159 -128.08159 0.026563372 -0.05385421 0.1004132 0.03313113 -128.08159 0 135700 -128.08159 -128.08159 -0.0033714366 0.0052747758 -0.0049746849 -0.010414401 -128.08159 0 135800 -128.08159 -128.08159 -0.0002069567 -1.936766e-05 0.00026312259 -0.00086462504 -128.08159 0 135900 -128.08159 -128.08159 -5.0119302e-06 -8.6034783e-06 -6.2579166e-06 -1.7439582e-07 -128.08159 0 136000 -128.08159 -128.08159 -2.1727169e-08 -6.0835236e-07 5.3018906e-07 1.2981791e-08 -128.08159 0 136082 -128.08159 -128.08159 -2.5669593e-09 -2.3429797e-09 -3.7932841e-09 -1.5646142e-09 -128.08159 0 Loop time of 3.18104 on 1 procs for 805 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.080523135 -128.081594769 -128.081594769 Force two-norm initial, final = 0.59193 1.44097e-11 Force max component initial, final = 0.39357 7.79274e-12 Final line search alpha, max atom move = 1 7.79274e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6843 | 2.6843 | 2.6843 | 0.0 | 84.38 Neigh | 0.17364 | 0.17364 | 0.17364 | 0.0 | 5.46 Comm | 0.057562 | 0.057562 | 0.057562 | 0.0 | 1.81 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.03 Other | | 0.2643 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52063 ave 52063 max 52063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52063 Ave neighs/atom = 448.819 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 : 136082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136082 -128.08713 -128.08713 -12.525395 157.04697 -156.59783 -38.025326 -128.08713 0 136100 -128.08724 -128.08724 -2.0208938 -2.9558619 -1.0609276 -2.045892 -128.08724 0 136200 -128.08725 -128.08725 -0.23675982 -0.14611046 -0.33809222 -0.22607678 -128.08725 0 136300 -128.08725 -128.08725 -0.072001355 -0.26700339 0.31832203 -0.2673227 -128.08725 0 136400 -128.08725 -128.08725 -0.01775955 0.10485091 -0.081358898 -0.076770661 -128.08725 0 136500 -128.08725 -128.08725 0.0063374933 0.014536705 0.016807863 -0.012332089 -128.08725 0 136600 -128.08725 -128.08725 0.00031387795 0.00011865533 0.00077451961 4.8458898e-05 -128.08725 0 136700 -128.08725 -128.08725 8.1278006e-08 6.1582857e-07 -1.9247523e-07 -1.7951933e-07 -128.08725 0 136768 -128.08725 -128.08725 9.1139859e-08 8.4816828e-08 7.4730118e-08 1.1387263e-07 -128.08725 0 Loop time of 2.44849 on 1 procs for 686 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.087133636 -128.087252409 -128.087252409 Force two-norm initial, final = 0.462586 4.3035e-10 Force max component initial, final = 0.322564 2.3389e-10 Final line search alpha, max atom move = 1 2.3389e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0691 | 2.0691 | 2.0691 | 0.0 | 84.50 Neigh | 0.038449 | 0.038449 | 0.038449 | 0.0 | 1.57 Comm | 0.12774 | 0.12774 | 0.12774 | 0.0 | 5.22 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.04 Other | | 0.2121 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52089 ave 52089 max 52089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52089 Ave neighs/atom = 449.043 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 : 136768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136768 -128.05861 -128.05861 69.268294 165.27216 -141.1314 183.66412 -128.05861 0 136800 -128.05946 -128.05946 -38.081448 -60.879347 -27.487673 -25.877323 -128.05946 0 136900 -128.05953 -128.05953 0.069076155 0.4996963 0.017952914 -0.31042075 -128.05953 0 137000 -128.05953 -128.05953 -0.10604595 -0.12426809 -0.046456738 -0.14741302 -128.05953 0 137100 -128.05953 -128.05953 -0.00193727 -0.0061747667 0.020431779 -0.020068823 -128.05953 0 137200 -128.05953 -128.05953 -2.8877618e-06 -3.146617e-06 -3.7905058e-06 -1.7261626e-06 -128.05953 0 137300 -128.05953 -128.05953 -3.751391e-08 6.9282637e-09 -4.593097e-08 -7.3539024e-08 -128.05953 0 137339 -128.05953 -128.05953 -2.4768301e-09 -1.0578049e-08 -6.9021456e-09 1.0049704e-08 -128.05953 0 Loop time of 2.21844 on 1 procs for 571 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 = -128.058614026 -128.059533726 -128.059533726 Force two-norm initial, final = 0.592034 3.55068e-11 Force max component initial, final = 0.377225 2.17248e-11 Final line search alpha, max atom move = 1 2.17248e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7508 | 1.7508 | 1.7508 | 0.0 | 78.92 Neigh | 0.18839 | 0.18839 | 0.18839 | 0.0 | 8.49 Comm | 0.062859 | 0.062859 | 0.062859 | 0.0 | 2.83 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.03 Other | | 0.2155 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52105 ave 52105 max 52105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52105 Ave neighs/atom = 449.181 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 : 137339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137339 -127.99298 -127.99298 158.65613 155.01599 -114.09822 435.05062 -127.99298 0 137400 -127.99735 -127.99735 -2.8117559 -1.6865131 -5.5156062 -1.2331483 -127.99735 0 137500 -127.99756 -127.99756 -4.4026037 -5.4290084 -3.6003923 -4.1784105 -127.99756 0 137600 -127.99756 -127.99756 -0.51214764 0.24249636 -1.6482028 -0.13073649 -127.99756 0 137700 -127.99756 -127.99756 0.30258284 0.16709448 0.54115546 0.19949857 -127.99756 0 137800 -127.99756 -127.99756 -0.18229626 -0.41733697 0.10619338 -0.23574518 -127.99756 0 137900 -127.99756 -127.99756 0.069439095 0.063207302 0.034815043 0.11029494 -127.99756 0 138000 -127.99756 -127.99756 0.014196637 -0.0057349523 -0.021164805 0.069489669 -127.99756 0 138100 -127.99756 -127.99756 -0.014550633 -0.017793886 -0.013100527 -0.012757486 -127.99756 0 138200 -127.99756 -127.99756 -3.9977179e-05 0.00012920585 0.00010081032 -0.0003499477 -127.99756 0 138300 -127.99756 -127.99756 -3.2054088e-06 1.4527542e-05 1.0581466e-05 -3.4725234e-05 -127.99756 0 138400 -127.99756 -127.99756 -1.4917288e-06 -1.5573215e-06 -1.5850844e-06 -1.3327804e-06 -127.99756 0 138462 -127.99756 -127.99756 2.9213498e-09 4.6466327e-09 -5.4328244e-10 4.6606992e-09 -127.99756 0 Loop time of 4.45296 on 1 procs for 1123 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.992981807 -127.997563948 -127.997563948 Force two-norm initial, final = 1.0024 3.71089e-11 Force max component initial, final = 0.893665 1.04085e-11 Final line search alpha, max atom move = 1 1.04085e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5876 | 3.5876 | 3.5876 | 0.0 | 80.57 Neigh | 0.27189 | 0.27189 | 0.27189 | 0.0 | 6.11 Comm | 0.13066 | 0.13066 | 0.13066 | 0.0 | 2.93 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.03 Other | | 0.461 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52058 ave 52058 max 52058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52058 Ave neighs/atom = 448.776 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 : 138462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138462 -127.89968 -127.89968 234.34263 128.9247 -81.034414 655.1376 -127.89968 0 138500 -127.90871 -127.90871 20.047735 101.60888 23.649641 -65.115316 -127.90871 0 138600 -127.90934 -127.90934 0.38746421 0.8230587 -0.92209678 1.2614307 -127.90934 0 138700 -127.90936 -127.90936 -1.0607113 -1.608002 -0.51510059 -1.0590313 -127.90936 0 138800 -127.90936 -127.90936 0.29749666 0.068390182 0.29603517 0.52806463 -127.90936 0 138900 -127.90936 -127.90936 -0.014444735 -0.0010284003 -0.025653762 -0.016652044 -127.90936 0 139000 -127.90936 -127.90936 -0.033491546 -0.055311206 0.0064348067 -0.05159824 -127.90936 0 139048 -127.90936 -127.90936 -0.0064737927 -0.011157991 -0.00173058 -0.0065328069 -127.90936 0 Loop time of 2.41076 on 1 procs for 586 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.899678184 -127.909356304 -127.909356304 Force two-norm initial, final = 1.4216 3.68484e-05 Force max component initial, final = 1.34618 2.29387e-05 Final line search alpha, max atom move = 1 2.29387e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8522 | 1.8522 | 1.8522 | 0.0 | 76.83 Neigh | 0.23167 | 0.23167 | 0.23167 | 0.0 | 9.61 Comm | 0.056712 | 0.056712 | 0.056712 | 0.0 | 2.35 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.03 Other | | 0.2693 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 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 : 139048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139048 -127.79349 -127.79349 280.7033 90.806598 -51.500038 802.80335 -127.79349 0 139100 -127.8067 -127.8067 -12.704073 -32.63608 -51.615736 46.139596 -127.8067 0 139200 -127.80711 -127.80711 1.0461408 0.97799884 0.68526017 1.4751632 -127.80711 0 139300 -127.80713 -127.80713 -2.9347466 -1.4529759 -4.1342699 -3.216994 -127.80713 0 139400 -127.80713 -127.80713 0.069482139 0.10223039 0.10812888 -0.001912859 -127.80713 0 139500 -127.80713 -127.80713 0.074246917 0.024719499 0.051682134 0.14633912 -127.80713 0 139600 -127.80713 -127.80713 0.021813728 -0.055622222 0.067789524 0.053273881 -127.80713 0 139700 -127.80713 -127.80713 0.002169526 0.0058410474 0.00080114841 -0.00013361767 -127.80713 0 139796 -127.80713 -127.80713 0.00031024226 -0.00042556768 0.00078834591 0.00056794853 -127.80713 0 Loop time of 2.71599 on 1 procs for 748 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.793489509 -127.807128961 -127.807128961 Force two-norm initial, final = 1.71164 2.51616e-06 Force max component initial, final = 1.65037 1.62159e-06 Final line search alpha, max atom move = 1 1.62159e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0161 | 2.0161 | 2.0161 | 0.0 | 74.23 Neigh | 0.33667 | 0.33667 | 0.33667 | 0.0 | 12.40 Comm | 0.075979 | 0.075979 | 0.075979 | 0.0 | 2.80 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.04 Other | | 0.2861 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 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 : 139796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139796 -127.68687 -127.68687 292.22022 51.377768 -29.635878 854.91876 -127.68687 0 139800 -127.69003 -127.69003 -522.22692 -877.0646 -920.07262 230.45648 -127.69003 0 139900 -127.70181 -127.70181 -1.3613249 -1.5187347 -2.1096121 -0.45562792 -127.70181 0 140000 -127.70191 -127.70191 0.53553293 0.7630832 0.43641121 0.40710437 -127.70191 0 140100 -127.70191 -127.70191 -0.6555815 -0.40799916 0.44610601 -2.0048514 -127.70191 0 140200 -127.70191 -127.70191 0.43004393 0.12220899 0.34106481 0.826858 -127.70191 0 140300 -127.70191 -127.70191 0.22168879 0.44697496 -0.037029071 0.25512049 -127.70191 0 140400 -127.70191 -127.70191 0.097086425 -0.044116146 0.1803844 0.15499103 -127.70191 0 140500 -127.70191 -127.70191 0.087177837 0.32458546 0.050926273 -0.11397823 -127.70191 0 140600 -127.70191 -127.70191 -0.00035517983 0.0019614676 0.0024509516 -0.0054779587 -127.70191 0 140700 -127.70191 -127.70191 -5.6872881e-07 2.9140604e-08 -1.750413e-06 1.5086009e-08 -127.70191 0 140750 -127.70191 -127.70191 -3.0097199e-08 4.4847303e-07 -5.4082552e-07 2.0608916e-09 -127.70191 0 Loop time of 3.43668 on 1 procs for 954 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.686873157 -127.701910179 -127.701910179 Force two-norm initial, final = 1.81238 1.89348e-09 Force max component initial, final = 1.7585 1.11308e-09 Final line search alpha, max atom move = 1 1.11308e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8307 | 2.8307 | 2.8307 | 0.0 | 82.37 Neigh | 0.26269 | 0.26269 | 0.26269 | 0.0 | 7.64 Comm | 0.099414 | 0.099414 | 0.099414 | 0.0 | 2.89 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.03 Other | | 0.2426 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 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 : 140750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140750 -127.58701 -127.58701 281.22377 14.134709 -14.399158 843.93575 -127.58701 0 140800 -127.60078 -127.60078 -42.83975 -29.488197 6.9406173 -105.97167 -127.60078 0 140900 -127.60132 -127.60132 0.74509866 1.3509335 0.55623936 0.32812305 -127.60132 0 141000 -127.60133 -127.60133 -1.7385901 -4.2838678 -0.84330052 -0.088602037 -127.60133 0 141100 -127.60133 -127.60133 0.028024386 0.10301983 0.02931564 -0.048262315 -127.60133 0 141200 -127.60133 -127.60133 -0.0014510061 -0.0012655693 -0.0028736012 -0.00021384773 -127.60133 0 141300 -127.60133 -127.60133 -0.00068524861 -0.00030381946 -0.0023600599 0.00060813349 -127.60133 0 141400 -127.60133 -127.60133 -0.00010647819 -0.00012271708 2.9811907e-05 -0.0002265294 -127.60133 0 141500 -127.60133 -127.60133 -9.9891206e-07 -4.0899884e-06 3.3880913e-06 -2.294839e-06 -127.60133 0 141543 -127.60133 -127.60133 1.912256e-09 -6.6780139e-11 2.6256632e-09 3.1778848e-09 -127.60133 0 Loop time of 3.02911 on 1 procs for 793 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.587010085 -127.601334358 -127.601334358 Force two-norm initial, final = 1.78492 1.94063e-11 Force max component initial, final = 1.73697 6.54026e-12 Final line search alpha, max atom move = 1 6.54026e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2081 | 2.2081 | 2.2081 | 0.0 | 72.90 Neigh | 0.29633 | 0.29633 | 0.29633 | 0.0 | 9.78 Comm | 0.12894 | 0.12894 | 0.12894 | 0.0 | 4.26 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.03 Other | | 0.3945 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 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 : 141543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141543 -127.49725 -127.49725 260.63522 -3.0562015 -5.3463017 790.30818 -127.49725 0 141600 -127.50929 -127.50929 5.040342 -20.721878 26.53462 9.3082837 -127.50929 0 141700 -127.50965 -127.50965 0.82275413 0.83792778 0.055796359 1.5745383 -127.50965 0 141800 -127.50966 -127.50966 -0.87070833 0.84250228 -1.7071103 -1.747517 -127.50966 0 141900 -127.50966 -127.50966 -0.0052176798 0.18599245 -0.24646776 0.044822278 -127.50966 0 142000 -127.50966 -127.50966 -0.010287124 -0.0057121466 -0.012068694 -0.013080532 -127.50966 0 142047 -127.50966 -127.50966 5.3929291e-06 -0.00010224079 9.112304e-05 2.729654e-05 -127.50966 0 Loop time of 1.8588 on 1 procs for 504 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.497253437 -127.509657452 -127.509657452 Force two-norm initial, final = 1.67062 8.71606e-07 Force max component initial, final = 1.6276 2.10706e-07 Final line search alpha, max atom move = 1 2.10706e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4527 | 1.4527 | 1.4527 | 0.0 | 78.15 Neigh | 0.20695 | 0.20695 | 0.20695 | 0.0 | 11.13 Comm | 0.055565 | 0.055565 | 0.055565 | 0.0 | 2.99 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.03 Other | | 0.1429 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 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 : 142047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142047 -127.4187 -127.4187 231.98441 -17.646582 -0.34623387 713.94605 -127.4187 0 142100 -127.42844 -127.42844 -27.377965 -27.011542 -9.0083399 -46.114013 -127.42844 0 142200 -127.42876 -127.42876 -0.62412556 -0.21160351 -0.51482966 -1.1459435 -127.42876 0 142300 -127.42877 -127.42877 0.13194624 0.9327228 0.42427053 -0.96115461 -127.42877 0 142400 -127.42877 -127.42877 0.42241112 0.40774534 -0.55825425 1.4177423 -127.42877 0 142500 -127.42877 -127.42877 -0.12385242 -0.0047381684 -0.40516128 0.038342186 -127.42877 0 142600 -127.42877 -127.42877 -0.07126632 -0.34495098 0.024214372 0.10693765 -127.42877 0 142700 -127.42877 -127.42877 0.030146994 0.022906942 0.05474882 0.01278522 -127.42877 0 142800 -127.42877 -127.42877 -0.0015180125 -0.00069852234 -0.001221322 -0.0026341933 -127.42877 0 142900 -127.42877 -127.42877 -0.002421499 -0.0024573154 -0.0023286758 -0.0024785058 -127.42877 0 143000 -127.42877 -127.42877 -0.0016272703 -0.0015646834 0.00015560375 -0.0034727313 -127.42877 0 143100 -127.42877 -127.42877 -1.8079368e-05 -3.6137532e-05 3.5046585e-05 -5.3147157e-05 -127.42877 0 143200 -127.42877 -127.42877 -1.8685944e-09 1.7326125e-08 1.8042805e-08 -4.0974713e-08 -127.42877 0 143261 -127.42877 -127.42877 3.9565707e-09 5.005381e-09 2.0615872e-09 4.8027438e-09 -127.42877 0 Loop time of 4.42564 on 1 procs for 1214 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.418697733 -127.428767335 -127.428767335 Force two-norm initial, final = 1.50902 1.62408e-11 Force max component initial, final = 1.47122 1.0321e-11 Final line search alpha, max atom move = 1 1.0321e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4976 | 3.4976 | 3.4976 | 0.0 | 79.03 Neigh | 0.357 | 0.357 | 0.357 | 0.0 | 8.07 Comm | 0.16533 | 0.16533 | 0.16533 | 0.0 | 3.74 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.03 Other | | 0.4041 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51701 ave 51701 max 51701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51701 Ave neighs/atom = 445.698 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143261 -127.35162 -127.35162 198.81758 -26.317738 0.80709015 621.96339 -127.35162 0 143300 -127.35872 -127.35872 57.122663 83.078354 24.063944 64.225692 -127.35872 0 143400 -127.35928 -127.35928 -9.8320818 9.8760848 -7.5583387 -31.813992 -127.35928 0 143500 -127.3593 -127.3593 1.322842 1.1729055 3.0773863 -0.28176585 -127.3593 0 143600 -127.3593 -127.3593 -0.022888597 -1.7952949 -0.42170458 2.1483337 -127.3593 0 143700 -127.3593 -127.3593 -0.35385851 -0.19032889 -0.17453525 -0.69671139 -127.3593 0 143800 -127.3593 -127.3593 -0.08877542 -0.14343112 0.054857896 -0.17775304 -127.3593 0 143900 -127.3593 -127.3593 -0.13036766 -0.094714977 -0.18318493 -0.11320309 -127.3593 0 144000 -127.3593 -127.3593 -0.0021384418 -0.0032635815 -0.003672477 0.00052073299 -127.3593 0 144100 -127.3593 -127.3593 -0.00036193593 -0.0007119196 -0.00010676947 -0.00026711873 -127.3593 0 144200 -127.3593 -127.3593 -8.5949988e-06 -6.1184842e-06 -1.3411142e-05 -6.2553699e-06 -127.3593 0 144300 -127.3593 -127.3593 -1.2512799e-09 -9.2631546e-09 1.6700831e-09 3.8392316e-09 -127.3593 0 144399 -127.3593 -127.3593 1.970334e-09 7.3374366e-09 -3.1303252e-09 1.7038905e-09 -127.3593 0 Loop time of 3.52698 on 1 procs for 1138 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 = -127.351622503 -127.359299815 -127.359299815 Force two-norm initial, final = 1.31526 1.83507e-11 Force max component initial, final = 1.28238 1.51369e-11 Final line search alpha, max atom move = 1 1.51369e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9481 | 2.9481 | 2.9481 | 0.0 | 83.59 Neigh | 0.12187 | 0.12187 | 0.12187 | 0.0 | 3.46 Comm | 0.087458 | 0.087458 | 0.087458 | 0.0 | 2.48 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.04 Other | | 0.3679 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51674 ave 51674 max 51674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51674 Ave neighs/atom = 445.466 Neighbor list builds = 117 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144399 -127.2954 -127.2954 165.8991 -31.014927 2.9057149 525.80652 -127.2954 0 144400 -127.2957 -127.2957 -103.07264 -127.56576 -115.52337 -66.128801 -127.2957 0 144500 -127.30093 -127.30093 1.374215 3.8794574 0.82891975 -0.58573212 -127.30093 0 144600 -127.30096 -127.30096 -1.2365064 -2.0214753 -0.98931452 -0.69872928 -127.30096 0 144700 -127.30096 -127.30096 -0.33337041 -0.53854856 -0.18707856 -0.27448411 -127.30096 0 144800 -127.30096 -127.30096 0.00065687403 -0.04380614 0.016216631 0.029560131 -127.30096 0 144900 -127.30096 -127.30096 0.00014134026 0.00019168702 -1.9305143e-05 0.00025163891 -127.30096 0 145000 -127.30096 -127.30096 1.576159e-06 -1.2285493e-06 -2.2576407e-06 8.214667e-06 -127.30096 0 145100 -127.30096 -127.30096 -9.6911208e-10 -4.128934e-08 1.0858598e-08 2.7523406e-08 -127.30096 0 145200 -127.30096 -127.30096 -1.1001828e-09 1.8837037e-09 1.6965284e-09 -6.8807803e-09 -127.30096 0 145237 -127.30096 -127.30096 3.9528675e-10 5.2362156e-09 -9.7373238e-10 -3.076623e-09 -127.30096 0 Loop time of 2.80384 on 1 procs for 838 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 = -127.295398354 -127.300956506 -127.300956506 Force two-norm initial, final = 1.11289 1.48572e-11 Force max component initial, final = 1.08466 1.08066e-11 Final line search alpha, max atom move = 1 1.08066e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1382 | 2.1382 | 2.1382 | 0.0 | 76.26 Neigh | 0.30127 | 0.30127 | 0.30127 | 0.0 | 10.74 Comm | 0.15164 | 0.15164 | 0.15164 | 0.0 | 5.41 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.03 Other | | 0.2116 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51610 ave 51610 max 51610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51610 Ave neighs/atom = 444.914 Neighbor list builds = 118 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145237 -127.24948 -127.24948 134.14937 -32.188972 2.9781417 431.65895 -127.24948 0 145300 -127.25317 -127.25317 6.553698 20.717996 7.5393433 -8.5962453 -127.25317 0 145400 -127.25327 -127.25327 0.8298431 2.527117 0.67150981 -0.70909754 -127.25327 0 145500 -127.25327 -127.25327 -0.0062534911 -0.011746488 -0.013461346 0.0064473612 -127.25327 0 145600 -127.25327 -127.25327 -0.014105157 -0.011437258 -0.015271697 -0.015606516 -127.25327 0 145700 -127.25327 -127.25327 0.0032001335 0.0072857186 0.0028980593 -0.0005833773 -127.25327 0 145800 -127.25327 -127.25327 3.5993725e-06 1.0770735e-05 8.8313904e-06 -8.8040077e-06 -127.25327 0 145900 -127.25327 -127.25327 2.6537776e-06 2.7842028e-06 3.2346096e-06 1.9425203e-06 -127.25327 0 145943 -127.25327 -127.25327 -1.5482051e-06 -1.5829635e-06 -1.3551138e-06 -1.7065381e-06 -127.25327 0 Loop time of 2.3463 on 1 procs for 706 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.249481604 -127.253274924 -127.253274924 Force two-norm initial, final = 0.914527 5.56454e-09 Force max component initial, final = 0.890828 3.52184e-09 Final line search alpha, max atom move = 1 3.52184e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7679 | 1.7679 | 1.7679 | 0.0 | 75.35 Neigh | 0.20164 | 0.20164 | 0.20164 | 0.0 | 8.59 Comm | 0.083485 | 0.083485 | 0.083485 | 0.0 | 3.56 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.03 Other | | 0.2923 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51602 ave 51602 max 51602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51602 Ave neighs/atom = 444.845 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145943 -127.21333 -127.21333 104.43882 -28.25701 1.4576004 340.11586 -127.21333 0 146000 -127.21564 -127.21564 2.9923318 3.6039281 1.1822814 4.1907859 -127.21564 0 146100 -127.21572 -127.21572 2.0053746 1.1580843 2.4863193 2.3717202 -127.21572 0 146200 -127.21572 -127.21572 -0.10115494 0.29005289 -0.60249314 0.0089754452 -127.21572 0 146300 -127.21572 -127.21572 0.059290587 -0.29373068 0.28575603 0.18584641 -127.21572 0 146400 -127.21572 -127.21572 -0.026413977 -0.026366758 0.0084861713 -0.061361344 -127.21572 0 146500 -127.21572 -127.21572 0.0012441908 0.0017343668 0.0011136384 0.00088456712 -127.21572 0 146600 -127.21572 -127.21572 -2.8251697e-06 0.00010778608 -2.695035e-05 -8.9311242e-05 -127.21572 0 146700 -127.21572 -127.21572 -3.5661826e-09 1.5480599e-07 1.6425786e-07 -3.2976239e-07 -127.21572 0 146800 -127.21572 -127.21572 -5.3398495e-08 -4.9432232e-08 -6.609563e-08 -4.4667624e-08 -127.21572 0 146900 -127.21572 -127.21572 -1.164724e-09 1.6246698e-10 -4.918597e-10 -3.1647793e-09 -127.21572 0 146914 -127.21572 -127.21572 -1.2746771e-09 -1.8292126e-09 -1.6900939e-10 -1.8258093e-09 -127.21572 0 Loop time of 3.57121 on 1 procs for 971 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.213325943 -127.215717054 -127.215717054 Force two-norm initial, final = 0.72106 6.47932e-12 Force max component initial, final = 0.702159 3.77754e-12 Final line search alpha, max atom move = 1 3.77754e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9167 | 2.9167 | 2.9167 | 0.0 | 81.67 Neigh | 0.24342 | 0.24342 | 0.24342 | 0.0 | 6.82 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 3.10 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.03 Other | | 0.2989 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51537 ave 51537 max 51537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51537 Ave neighs/atom = 444.284 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 : 146914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146914 -127.18644 -127.18644 76.801821 -23.123487 2.0731303 251.45582 -127.18644 0 147000 -127.18773 -127.18773 6.4126008 -1.727111 4.1691369 16.795777 -127.18773 0 147100 -127.18777 -127.18777 0.39819092 -0.35016076 3.5144207 -1.9696872 -127.18777 0 147200 -127.18777 -127.18777 -0.055556109 -0.23464714 0.19818408 -0.13020527 -127.18777 0 147300 -127.18777 -127.18777 0.0055107215 0.023527156 0.014318353 -0.021313345 -127.18777 0 147400 -127.18777 -127.18777 0.0012267311 -0.0028994191 0.0047046182 0.0018749941 -127.18777 0 147500 -127.18777 -127.18777 2.7157653e-06 7.2543523e-05 -1.9837861e-05 -4.4558367e-05 -127.18777 0 147600 -127.18777 -127.18777 1.3362731e-08 -1.1010894e-08 -3.0865961e-08 8.1965049e-08 -127.18777 0 147700 -127.18777 -127.18777 -9.3475714e-09 -2.2473829e-08 -9.205385e-08 8.6484965e-08 -127.18777 0 147755 -127.18777 -127.18777 7.2104261e-09 6.6612906e-09 4.3403957e-09 1.0629592e-08 -127.18777 0 Loop time of 2.84341 on 1 procs for 841 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.186435457 -127.187771474 -127.187771474 Force two-norm initial, final = 0.533605 2.83303e-11 Force max component initial, final = 0.519272 2.19509e-11 Final line search alpha, max atom move = 1 2.19509e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3056 | 2.3056 | 2.3056 | 0.0 | 81.09 Neigh | 0.16819 | 0.16819 | 0.16819 | 0.0 | 5.92 Comm | 0.096711 | 0.096711 | 0.096711 | 0.0 | 3.40 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.03 Other | | 0.2718 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51449 ave 51449 max 51449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51449 Ave neighs/atom = 443.526 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147755 -127.16842 -127.16842 51.082659 -15.918938 0.52697229 168.63994 -127.16842 0 147800 -127.169 -127.169 -4.5065395 -0.036483078 -9.6336469 -3.8494885 -127.169 0 147900 -127.16903 -127.16903 0.4360956 2.1574289 -1.52001 0.67086788 -127.16903 0 148000 -127.16903 -127.16903 0.1293397 0.70907848 0.30300211 -0.62406149 -127.16903 0 148100 -127.16903 -127.16903 -0.040540348 0.040480726 0.24542896 -0.40753073 -127.16903 0 148200 -127.16903 -127.16903 0.052826106 0.032008544 0.069490081 0.056979693 -127.16903 0 148300 -127.16903 -127.16903 -2.7043557e-06 0.00016666923 -7.1699781e-05 -0.00010308252 -127.16903 0 148400 -127.16903 -127.16903 -7.9440548e-07 -2.0888505e-06 -8.1579483e-07 5.2142888e-07 -127.16903 0 148500 -127.16903 -127.16903 -5.5019493e-07 -1.1402436e-06 -5.6371491e-07 5.3373733e-08 -127.16903 0 148530 -127.16903 -127.16903 -9.8346501e-08 -4.6689039e-07 2.1458929e-07 -4.2738405e-08 -127.16903 0 Loop time of 2.79356 on 1 procs for 775 steps with 116 atoms 41.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.168418906 -127.16902751 -127.16902751 Force two-norm initial, final = 0.35785 1.0713e-09 Force max component initial, final = 0.348328 9.64523e-10 Final line search alpha, max atom move = 1 9.64523e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1865 | 2.1865 | 2.1865 | 0.0 | 78.27 Neigh | 0.25965 | 0.25965 | 0.25965 | 0.0 | 9.29 Comm | 0.1024 | 0.1024 | 0.1024 | 0.0 | 3.67 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.01074 | 0.01074 | 0.01074 | 0.0 | 0.38 Other | | 0.2341 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 148530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148530 -127.15907 -127.15907 26.483896 -6.7984706 0.33222022 85.917938 -127.15907 0 148600 -127.15923 -127.15923 0.59105199 0.01358457 0.88909145 0.87047993 -127.15923 0 148700 -127.15923 -127.15923 0.042054697 0.36141148 0.063658047 -0.29890544 -127.15923 0 148800 -127.15923 -127.15923 0.13719501 0.087240656 0.10519452 0.21914987 -127.15923 0 148900 -127.15923 -127.15923 -0.042109901 -0.03142454 -0.01177447 -0.083130692 -127.15923 0 149000 -127.15923 -127.15923 -0.019752952 0.016174138 -0.013089525 -0.062343467 -127.15923 0 149100 -127.15923 -127.15923 -0.0035546295 -0.0030593084 -0.019056802 0.011452222 -127.15923 0 149200 -127.15923 -127.15923 -0.0010051715 -0.0063804118 0.0020910317 0.0012738657 -127.15923 0 149300 -127.15923 -127.15923 9.7274474e-05 8.4385289e-05 -3.260192e-05 0.00024004005 -127.15923 0 149400 -127.15923 -127.15923 -2.8221331e-09 -6.9067908e-10 1.112808e-08 -1.89038e-08 -127.15923 0 149500 -127.15923 -127.15923 -1.64593e-09 -4.0496024e-09 -7.4046674e-10 -1.4772084e-10 -127.15923 0 149559 -127.15923 -127.15923 1.4228089e-10 4.844898e-11 -2.6671657e-11 4.0506535e-10 -127.15923 0 Loop time of 3.22872 on 1 procs for 1029 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.159069607 -127.159234256 -127.159234256 Force two-norm initial, final = 0.18225 1.49557e-12 Force max component initial, final = 0.177491 8.36796e-13 Final line search alpha, max atom move = 1 8.36796e-13 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7235 | 2.7235 | 2.7235 | 0.0 | 84.35 Neigh | 0.084343 | 0.084343 | 0.084343 | 0.0 | 2.61 Comm | 0.11766 | 0.11766 | 0.11766 | 0.0 | 3.64 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.04 Other | | 0.3018 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 149559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149559 -127.15822 -127.15822 4.3263116 1.2796082 0.93510113 10.764225 -127.15822 0 149600 -127.15822 -127.15822 -0.2509055 -0.4275269 -0.21502277 -0.11016684 -127.15822 0 149700 -127.15823 -127.15823 0.0026658212 0.02480543 -0.018045998 0.0012380309 -127.15823 0 149800 -127.15823 -127.15823 0.0057671171 0.006532797 0.0086394443 0.0021291099 -127.15823 0 149900 -127.15823 -127.15823 -0.00061412963 -0.0026008913 -0.0056451536 0.006403656 -127.15823 0 150000 -127.15823 -127.15823 -2.3842929e-06 -1.2878012e-06 -3.3938988e-06 -2.4711787e-06 -127.15823 0 150100 -127.15823 -127.15823 2.4252174e-09 4.1676565e-09 2.2947718e-09 8.1322391e-10 -127.15823 0 150104 -127.15823 -127.15823 3.525844e-09 4.0164253e-09 3.5692202e-09 2.9918864e-09 -127.15823 0 Loop time of 1.73964 on 1 procs for 545 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.158222827 -127.158225033 -127.158225033 Force two-norm initial, final = 0.0228692 1.80805e-11 Force max component initial, final = 0.0222387 8.29795e-12 Final line search alpha, max atom move = 1 8.29795e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4914 | 1.4914 | 1.4914 | 0.0 | 85.73 Neigh | 0.021303 | 0.021303 | 0.021303 | 0.0 | 1.22 Comm | 0.042303 | 0.042303 | 0.042303 | 0.0 | 2.43 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.04 Other | | 0.1838 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 150104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150104 -127.16581 -127.16581 -18.61927 6.8848097 0.75372005 -63.49634 -127.16581 0 150200 -127.16591 -127.16591 -0.76231762 -0.83970642 -1.6748698 0.22762337 -127.16591 0 150300 -127.16591 -127.16591 0.5731217 0.78982018 0.43664843 0.49289648 -127.16591 0 150400 -127.16591 -127.16591 -0.1292798 -1.0261324 0.31715858 0.32113444 -127.16591 0 150500 -127.16591 -127.16591 0.22993304 0.44355683 -0.44168309 0.68792538 -127.16591 0 150600 -127.16591 -127.16591 0.055355018 0.088556546 0.11324397 -0.035735461 -127.16591 0 150700 -127.16591 -127.16591 0.054391973 0.090066876 0.0183668 0.054742244 -127.16591 0 150800 -127.16591 -127.16591 0.035519279 0.014080869 -0.01574656 0.10822353 -127.16591 0 150900 -127.16591 -127.16591 -0.0046743476 -0.005842908 -0.0048239114 -0.0033562234 -127.16591 0 151000 -127.16591 -127.16591 -0.00071714125 -0.00047265903 -0.0045384478 0.0028596831 -127.16591 0 151100 -127.16591 -127.16591 -0.00042183827 -0.00022562509 -0.0010828211 4.2931433e-05 -127.16591 0 151200 -127.16591 -127.16591 -8.2103796e-07 -1.8364733e-06 -1.2902004e-07 -4.9762051e-07 -127.16591 0 151244 -127.16591 -127.16591 -5.8256359e-09 -6.3678086e-09 -6.3289054e-09 -4.7801937e-09 -127.16591 0 Loop time of 3.7301 on 1 procs for 1140 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.165814696 -127.165911745 -127.165911745 Force two-norm initial, final = 0.135211 2.52674e-11 Force max component initial, final = 0.131184 1.31551e-11 Final line search alpha, max atom move = 1 1.31551e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1168 | 3.1168 | 3.1168 | 0.0 | 83.56 Neigh | 0.049473 | 0.049473 | 0.049473 | 0.0 | 1.33 Comm | 0.11667 | 0.11667 | 0.11667 | 0.0 | 3.13 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.03 Other | | 0.4457 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 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 : 151244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151244 -127.18199 -127.18199 -43.682792 12.305907 -1.4550535 -141.89923 -127.18199 0 151300 -127.18244 -127.18244 2.988063 18.956887 4.058034 -14.050732 -127.18244 0 151400 -127.18245 -127.18245 -0.17726452 -0.79238598 -2.2168459 2.4774383 -127.18245 0 151500 -127.18245 -127.18245 0.052716 -0.36050723 0.16147938 0.35717585 -127.18245 0 151600 -127.18245 -127.18245 0.49854123 -0.1806128 1.6491135 0.027122935 -127.18245 0 151700 -127.18245 -127.18245 0.018394456 0.052821763 0.00433924 -0.0019776353 -127.18245 0 151800 -127.18245 -127.18245 0.003036942 -0.010107382 0.015715641 0.003502567 -127.18245 0 151900 -127.18245 -127.18245 0.00028530247 -0.00012974756 0.00014153682 0.00084411815 -127.18245 0 152000 -127.18245 -127.18245 2.4177013e-07 8.633461e-07 4.2026127e-08 -1.8006182e-07 -127.18245 0 152036 -127.18245 -127.18245 2.0956239e-06 1.3835695e-06 2.8298158e-06 2.0734865e-06 -127.18245 0 Loop time of 2.00005 on 1 procs for 792 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 = -127.18199063 -127.182450068 -127.182450068 Force two-norm initial, final = 0.300882 7.87462e-09 Force max component initial, final = 0.293148 5.84539e-09 Final line search alpha, max atom move = 1 5.84539e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5836 | 1.5836 | 1.5836 | 0.0 | 79.18 Neigh | 0.078909 | 0.078909 | 0.078909 | 0.0 | 3.95 Comm | 0.07164 | 0.07164 | 0.07164 | 0.0 | 3.58 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.05 Other | | 0.2648 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 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 : 152036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152036 -127.20701 -127.20701 -68.068838 15.535869 -3.5988653 -216.14352 -127.20701 0 152100 -127.20806 -127.20806 9.8031875 16.077501 14.735513 -1.4034506 -127.20806 0 152200 -127.20809 -127.20809 0.32883788 0.46166714 0.89142618 -0.36657966 -127.20809 0 152300 -127.20809 -127.20809 0.53396773 0.82881973 -0.31846634 1.0915498 -127.20809 0 152400 -127.20809 -127.20809 -0.0041454636 -0.008346847 0.018401782 -0.022491326 -127.20809 0 152500 -127.20809 -127.20809 0.027325081 0.057120127 -0.00038934781 0.025244465 -127.20809 0 152600 -127.20809 -127.20809 0.0027010425 0.0039493632 -0.0065580248 0.010711789 -127.20809 0 152700 -127.20809 -127.20809 0.0014284534 -0.003278359 -0.00084486831 0.0084085877 -127.20809 0 152800 -127.20809 -127.20809 -9.2294763e-07 -1.168613e-05 1.8571181e-05 -9.6538939e-06 -127.20809 0 152900 -127.20809 -127.20809 -2.8615323e-08 -9.6548153e-07 1.2007929e-06 -3.2115731e-07 -127.20809 0 153000 -127.20809 -127.20809 -2.5813846e-09 -1.4609801e-09 -2.2179699e-09 -4.0652037e-09 -127.20809 0 153024 -127.20809 -127.20809 8.6190057e-10 6.0229353e-10 1.0760595e-09 9.073487e-10 -127.20809 0 Loop time of 2.95024 on 1 procs for 988 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 = -127.207005641 -127.20809007 -127.20809007 Force two-norm initial, final = 0.457794 4.28035e-12 Force max component initial, final = 0.446469 2.22231e-12 Final line search alpha, max atom move = 1 2.22231e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3501 | 2.3501 | 2.3501 | 0.0 | 79.66 Neigh | 0.17988 | 0.17988 | 0.17988 | 0.0 | 6.10 Comm | 0.1857 | 0.1857 | 0.1857 | 0.0 | 6.29 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.04 Other | | 0.2332 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51516 ave 51516 max 51516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51516 Ave neighs/atom = 444.103 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 : 153024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153024 -127.24126 -127.24126 -86.977755 24.864449 -0.89436999 -284.90335 -127.24126 0 153100 -127.24317 -127.24317 -12.546833 -17.609958 -11.656729 -8.3738112 -127.24317 0 153200 -127.24321 -127.24321 -0.2621094 -0.59540942 0.13509347 -0.32601224 -127.24321 0 153300 -127.24321 -127.24321 0.016680671 0.057764003 -0.25280996 0.24508797 -127.24321 0 153400 -127.24321 -127.24321 -0.098713062 -0.086846566 -0.22962797 0.020335349 -127.24321 0 153500 -127.24321 -127.24321 -0.038331182 -0.02504611 -0.063488804 -0.026458633 -127.24321 0 153600 -127.24321 -127.24321 0.0015769096 -0.010524357 0.043223046 -0.02796796 -127.24321 0 153688 -127.24321 -127.24321 1.0983672e-05 0.0017847987 -0.0058699467 0.0041180991 -127.24321 0 Loop time of 2.26796 on 1 procs for 664 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.241255466 -127.243208278 -127.243208278 Force two-norm initial, final = 0.604355 1.7837e-05 Force max component initial, final = 0.588379 1.21196e-05 Final line search alpha, max atom move = 1 1.21196e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7089 | 1.7089 | 1.7089 | 0.0 | 75.35 Neigh | 0.22619 | 0.22619 | 0.22619 | 0.0 | 9.97 Comm | 0.049536 | 0.049536 | 0.049536 | 0.0 | 2.18 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.03 Other | | 0.2825 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51604 ave 51604 max 51604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51604 Ave neighs/atom = 444.862 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 : 153688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153688 -127.2852 -127.2852 -113.51921 24.415889 -5.007865 -359.96565 -127.2852 0 153700 -127.2877 -127.2877 -4.4415228 -11.636706 -17.65294 15.965078 -127.2877 0 153800 -127.28832 -127.28832 0.70790894 0.734215 0.53326032 0.85625149 -127.28832 0 153900 -127.28834 -127.28834 0.12370842 0.12701049 0.024289794 0.21982499 -127.28834 0 154000 -127.28834 -127.28834 0.10759697 0.064743963 0.062621112 0.19542583 -127.28834 0 154100 -127.28834 -127.28834 0.053482957 0.077214808 0.048280272 0.03495379 -127.28834 0 154200 -127.28834 -127.28834 0.0070666291 0.0063494791 0.008969204 0.0058812043 -127.28834 0 154300 -127.28834 -127.28834 0.0017536105 0.0031194084 7.5573127e-06 0.0021338659 -127.28834 0 154400 -127.28834 -127.28834 0.00028010159 0.0036725962 -0.0030026418 0.00017035043 -127.28834 0 154500 -127.28834 -127.28834 1.1007165e-06 -4.8261895e-07 2.6161519e-06 1.1686164e-06 -127.28834 0 154565 -127.28834 -127.28834 -1.8736683e-07 -2.7372188e-07 -8.429112e-08 -2.0408749e-07 -127.28834 0 Loop time of 2.6738 on 1 procs for 877 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 = -127.285198443 -127.288339328 -127.288339328 Force two-norm initial, final = 0.762227 7.83401e-10 Force max component initial, final = 0.743196 5.64921e-10 Final line search alpha, max atom move = 1 5.64921e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.158 | 2.158 | 2.158 | 0.0 | 80.71 Neigh | 0.20243 | 0.20243 | 0.20243 | 0.0 | 7.57 Comm | 0.093039 | 0.093039 | 0.093039 | 0.0 | 3.48 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.03 Other | | 0.2192 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51636 ave 51636 max 51636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51636 Ave neighs/atom = 445.138 Neighbor list builds = 119 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 : 154565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154565 -127.3394 -127.3394 -135.70316 25.229083 -2.8615463 -429.47701 -127.3394 0 154600 -127.34364 -127.34364 32.828 126.57138 26.070107 -54.157491 -127.34364 0 154700 -127.34398 -127.34398 -0.40572606 0.32278734 -0.60626558 -0.93369993 -127.34398 0 154800 -127.34398 -127.34398 0.15175794 0.18986386 0.16043354 0.10497642 -127.34398 0 154900 -127.34398 -127.34398 0.12358672 0.17723775 0.068516887 0.12500553 -127.34398 0 155000 -127.34398 -127.34398 -0.079270352 -0.074325669 0.094307781 -0.25779317 -127.34398 0 155100 -127.34398 -127.34398 -0.056948978 -0.16052699 -0.022576006 0.012256065 -127.34398 0 155200 -127.34398 -127.34398 -0.072672112 -0.091935559 -0.074768286 -0.051312491 -127.34398 0 155300 -127.34398 -127.34398 0.022649574 0.026036871 0.029236352 0.0126755 -127.34398 0 155400 -127.34398 -127.34398 0.0046418752 0.0017691134 0.015195266 -0.0030387543 -127.34398 0 155500 -127.34398 -127.34398 0.001935637 -0.00084114428 -0.016959083 0.023607138 -127.34398 0 155600 -127.34398 -127.34398 0.00041273958 0.0011142849 0.0013525853 -0.0012286514 -127.34398 0 155700 -127.34398 -127.34398 -3.2364264e-07 2.5504816e-05 -3.7024647e-05 1.0548903e-05 -127.34398 0 155800 -127.34398 -127.34398 -1.133379e-08 -2.7346256e-08 1.5284493e-08 -2.1939609e-08 -127.34398 0 155900 -127.34398 -127.34398 -5.0791349e-09 -5.6529002e-08 1.181344e-07 -7.6842806e-08 -127.34398 0 155956 -127.34398 -127.34398 2.7923274e-11 2.2290342e-09 -2.7411758e-09 5.9591143e-10 -127.34398 0 Loop time of 5.53239 on 1 procs for 1391 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.339402448 -127.34398406 -127.34398406 Force two-norm initial, final = 0.908946 1.04276e-11 Force max component initial, final = 0.886405 5.65548e-12 Final line search alpha, max atom move = 1 5.65548e-12 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4158 | 4.4158 | 4.4158 | 0.0 | 79.82 Neigh | 0.29361 | 0.29361 | 0.29361 | 0.0 | 5.31 Comm | 0.15938 | 0.15938 | 0.15938 | 0.0 | 2.88 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.01 Modify | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.03 Other | | 0.6615 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51715 ave 51715 max 51715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51715 Ave neighs/atom = 445.819 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 : 155956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155956 -127.40436 -127.40436 -156.337 25.022231 1.1027234 -495.13596 -127.40436 0 156000 -127.41023 -127.41023 2.8529095 -4.6823935 31.296725 -18.055603 -127.41023 0 156100 -127.41062 -127.41062 -1.7651526 -2.9825825 -0.56954602 -1.7433291 -127.41062 0 156200 -127.41064 -127.41064 -0.32292826 -0.28154982 -0.69749456 0.010259612 -127.41064 0 156300 -127.41064 -127.41064 0.14429551 0.33515788 -0.47869936 0.57642802 -127.41064 0 156400 -127.41064 -127.41064 -0.21727762 -0.36909797 0.15370238 -0.43643727 -127.41064 0 156500 -127.41064 -127.41064 -0.0055460584 -0.0081025102 -0.00079222171 -0.0077434433 -127.41064 0 156600 -127.41064 -127.41064 -0.010598283 0.00018800892 -0.024418608 -0.0075642486 -127.41064 0 156700 -127.41064 -127.41064 0.0048326326 0.00084014023 0.0088316049 0.0048261527 -127.41064 0 156800 -127.41064 -127.41064 8.0745475e-07 9.1937499e-06 7.2943493e-06 -1.4065735e-05 -127.41064 0 156900 -127.41064 -127.41064 4.5624108e-09 -3.0189732e-08 4.114278e-08 2.734184e-09 -127.41064 0 156954 -127.41064 -127.41064 2.4785652e-09 5.4976166e-09 -3.241504e-10 2.2622295e-09 -127.41064 0 Loop time of 3.14568 on 1 procs for 998 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.404359619 -127.410638478 -127.410638478 Force two-norm initial, final = 1.04767 1.30497e-11 Force max component initial, final = 1.0215 1.13358e-11 Final line search alpha, max atom move = 1 1.13358e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5039 | 2.5039 | 2.5039 | 0.0 | 79.60 Neigh | 0.1818 | 0.1818 | 0.1818 | 0.0 | 5.78 Comm | 0.12078 | 0.12078 | 0.12078 | 0.0 | 3.84 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.03 Other | | 0.3378 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51731 ave 51731 max 51731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51731 Ave neighs/atom = 445.957 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 : 156954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156954 -127.48042 -127.48042 -178.89399 18.805084 2.5330489 -558.0201 -127.48042 0 157000 -127.48801 -127.48801 7.9002629 4.976512 -1.0423496 19.766626 -127.48801 0 157100 -127.48859 -127.48859 -4.3820356 -0.85346185 -7.0943731 -5.1982718 -127.48859 0 157200 -127.48861 -127.48861 0.19393884 2.8007414 0.13101083 -2.3499357 -127.48861 0 157300 -127.48861 -127.48861 0.05117041 0.049154505 0.067784847 0.036571877 -127.48861 0 157400 -127.48861 -127.48861 -0.085067352 -0.031449227 -0.093345282 -0.13040755 -127.48861 0 157500 -127.48861 -127.48861 -0.033454079 0.00071034136 0.062676741 -0.16374932 -127.48861 0 157600 -127.48861 -127.48861 -0.013942628 -0.024681453 -0.03481761 0.01767118 -127.48861 0 157700 -127.48861 -127.48861 0.0015893868 0.013485533 0.010422312 -0.019139684 -127.48861 0 157800 -127.48861 -127.48861 1.566765e-05 0.00040384432 -0.00024593004 -0.00011091133 -127.48861 0 157900 -127.48861 -127.48861 -2.3505124e-05 -0.00026714713 -8.0152329e-05 0.00027678408 -127.48861 0 158000 -127.48861 -127.48861 -8.838996e-07 2.919389e-05 3.1487124e-05 -6.3332713e-05 -127.48861 0 158100 -127.48861 -127.48861 -5.788336e-09 6.901577e-09 6.1101882e-09 -3.0376773e-08 -127.48861 0 158195 -127.48861 -127.48861 1.3779148e-10 1.6805921e-10 8.8945862e-10 -6.4414338e-10 -127.48861 0 Loop time of 4.39728 on 1 procs for 1241 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.480415037 -127.488613269 -127.488613269 Force two-norm initial, final = 1.1801 3.12972e-12 Force max component initial, final = 1.15068 1.83325e-12 Final line search alpha, max atom move = 1 1.83325e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.473 | 3.473 | 3.473 | 0.0 | 78.98 Neigh | 0.33012 | 0.33012 | 0.33012 | 0.0 | 7.51 Comm | 0.14595 | 0.14595 | 0.14595 | 0.0 | 3.32 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.03 Other | | 0.4465 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158195 -127.56748 -127.56748 -203.31643 5.287541 1.9930468 -617.22988 -127.56748 0 158200 -127.57409 -127.57409 -173.30468 -83.882313 -84.826457 -351.20527 -127.57409 0 158300 -127.57754 -127.57754 0.3910358 2.8846286 2.0147852 -3.7263063 -127.57754 0 158400 -127.57763 -127.57763 0.35533908 0.13060827 1.5376943 -0.60228538 -127.57763 0 158500 -127.57763 -127.57763 -0.13599161 -0.58105615 0.13603687 0.037044442 -127.57763 0 158600 -127.57763 -127.57763 -0.65108685 -0.89149597 -0.39221643 -0.66954815 -127.57763 0 158700 -127.57763 -127.57763 8.7148263e-05 -0.0018251189 0.0016601989 0.00042636481 -127.57763 0 158800 -127.57763 -127.57763 -3.5453506e-05 -3.85315e-05 -2.5182375e-05 -4.2646642e-05 -127.57763 0 158900 -127.57763 -127.57763 -2.5847863e-09 1.2478845e-08 4.8239635e-09 -2.5057167e-08 -127.57763 0 159000 -127.57763 -127.57763 -4.3272601e-08 -2.0539111e-08 -7.1856738e-08 -3.7421952e-08 -127.57763 0 159100 -127.57763 -127.57763 5.4636365e-10 2.9832601e-09 1.6582642e-09 -3.0024334e-09 -127.57763 0 159115 -127.57763 -127.57763 -6.6659341e-10 3.78954e-11 -1.7867848e-09 -2.5089085e-10 -127.57763 0 Loop time of 3.42926 on 1 procs for 920 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.567484633 -127.577630136 -127.577630136 Force two-norm initial, final = 1.30449 9.88307e-12 Force max component initial, final = 1.27209 3.68058e-12 Final line search alpha, max atom move = 1 3.68058e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5698 | 2.5698 | 2.5698 | 0.0 | 74.94 Neigh | 0.28194 | 0.28194 | 0.28194 | 0.0 | 8.22 Comm | 0.16039 | 0.16039 | 0.16039 | 0.0 | 4.68 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.03 Other | | 0.4157 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51782 ave 51782 max 51782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51782 Ave neighs/atom = 446.397 Neighbor list builds = 136 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 : 159115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159115 -127.66424 -127.66424 -219.20554 -9.2640978 8.9127045 -657.26521 -127.66424 0 159200 -127.67577 -127.67577 -1.5457173 11.696596 9.4319845 -25.765732 -127.67577 0 159300 -127.67603 -127.67603 -20.257825 0.66197146 -42.699985 -18.735462 -127.67603 0 159400 -127.67604 -127.67604 0.043272355 0.043574962 0.096688264 -0.010446162 -127.67604 0 159500 -127.67604 -127.67604 -0.95972714 -1.3243725 -0.77272276 -0.7820862 -127.67604 0 159547 -127.67604 -127.67604 0.014746493 0.022934272 0.011684618 0.0096205908 -127.67604 0 Loop time of 1.70235 on 1 procs for 432 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.664242527 -127.676044777 -127.676044777 Force two-norm initial, final = 1.38961 6.00018e-05 Force max component initial, final = 1.35381 4.72046e-05 Final line search alpha, max atom move = 1 4.72046e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1967 | 1.1967 | 1.1967 | 0.0 | 70.30 Neigh | 0.33037 | 0.33037 | 0.33037 | 0.0 | 19.41 Comm | 0.046082 | 0.046082 | 0.046082 | 0.0 | 2.71 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.03 Other | | 0.1286 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51814 ave 51814 max 51814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51814 Ave neighs/atom = 446.672 Neighbor list builds = 178 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159547 -127.76769 -127.76769 -231.22298 -33.399605 17.005518 -677.27486 -127.76769 0 159600 -127.77959 -127.77959 -18.498499 -11.068918 -29.341201 -15.085376 -127.77959 0 159700 -127.78036 -127.78036 1.0242819 5.3810955 -5.4311525 3.1229026 -127.78036 0 159800 -127.78039 -127.78039 1.9502524 2.220642 0.085436586 3.5446786 -127.78039 0 159900 -127.7804 -127.7804 0.35958003 1.2379264 -1.5967288 1.4375425 -127.7804 0 160000 -127.7804 -127.7804 0.15603514 0.15943062 0.15466313 0.15401168 -127.7804 0 160100 -127.7804 -127.7804 -0.038546418 -0.018310303 -0.037271356 -0.060057596 -127.7804 0 160200 -127.7804 -127.7804 0.01554442 0.013823153 0.010313344 0.022496761 -127.7804 0 160300 -127.7804 -127.7804 -0.0021345194 -0.0016272948 -0.0020909533 -0.0026853099 -127.7804 0 160400 -127.7804 -127.7804 0.00011899367 8.9349776e-05 9.0117325e-05 0.0001775139 -127.7804 0 160500 -127.7804 -127.7804 3.4366235e-06 0.00024347246 -0.00017281868 -6.0343912e-05 -127.7804 0 160600 -127.7804 -127.7804 -2.6314236e-06 -2.1745737e-06 -2.0919124e-06 -3.6277846e-06 -127.7804 0 160700 -127.7804 -127.7804 1.720965e-08 1.558371e-08 -4.2413359e-09 4.0286576e-08 -127.7804 0 160748 -127.7804 -127.7804 -4.7953504e-10 2.8594458e-10 -1.2163458e-09 -5.082039e-10 -127.7804 0 Loop time of 3.83542 on 1 procs for 1201 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 = -127.767685034 -127.780395189 -127.780395189 Force two-norm initial, final = 1.43368 6.02192e-12 Force max component initial, final = 1.39416 2.50238e-12 Final line search alpha, max atom move = 1 2.50238e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0405 | 3.0405 | 3.0405 | 0.0 | 79.28 Neigh | 0.28081 | 0.28081 | 0.28081 | 0.0 | 7.32 Comm | 0.18606 | 0.18606 | 0.18606 | 0.0 | 4.85 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.03 Other | | 0.3264 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160748 -127.8718 -127.8718 -225.23574 -60.861165 35.368476 -650.21452 -127.8718 0 160800 -127.88321 -127.88321 19.438305 5.6706945 74.814227 -22.170007 -127.88321 0 160900 -127.88379 -127.88379 -1.8460725 -1.7145061 -6.5402135 2.7165023 -127.88379 0 161000 -127.8838 -127.8838 -0.38727884 -0.43356098 0.021614287 -0.74988982 -127.8838 0 161100 -127.88381 -127.88381 1.6499255 2.7109558 2.5075348 -0.26871405 -127.88381 0 161200 -127.88381 -127.88381 0.35144967 0.21855623 0.37281612 0.46297667 -127.88381 0 161300 -127.88381 -127.88381 -0.11590413 -0.06615604 -0.12723246 -0.15432388 -127.88381 0 161400 -127.88381 -127.88381 -0.0038866659 0.032500631 -0.023344322 -0.020816307 -127.88381 0 161500 -127.88381 -127.88381 0.0027280602 0.0026114125 0.0023536035 0.0032191647 -127.88381 0 161600 -127.88381 -127.88381 4.4413164e-09 -2.9656521e-09 3.1891525e-08 -1.5601924e-08 -127.88381 0 161700 -127.88381 -127.88381 2.0009267e-09 1.037447e-09 -1.1871604e-11 4.9772047e-09 -127.88381 0 161780 -127.88381 -127.88381 -2.5007461e-10 1.3783327e-10 3.5022053e-10 -1.2382776e-09 -127.88381 0 Loop time of 3.3577 on 1 procs for 1032 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 = -127.871796667 -127.883807241 -127.883807241 Force two-norm initial, final = 1.38284 2.81035e-12 Force max component initial, final = 1.33763 2.54766e-12 Final line search alpha, max atom move = 1 2.54766e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4889 | 2.4889 | 2.4889 | 0.0 | 74.13 Neigh | 0.44808 | 0.44808 | 0.44808 | 0.0 | 13.34 Comm | 0.10048 | 0.10048 | 0.10048 | 0.0 | 2.99 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.03 Other | | 0.3189 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 Neighbor list builds = 184 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161780 -127.96669 -127.96669 -205.50505 -96.111059 57.652447 -578.05654 -127.96669 0 161800 -127.97481 -127.97481 20.29373 41.687415 37.124089 -17.930315 -127.97481 0 161900 -127.97604 -127.97604 -4.360598 -1.765558 -24.206297 12.890061 -127.97604 0 162000 -127.9761 -127.9761 -0.18891267 -0.17069146 -0.34325466 -0.052791878 -127.9761 0 162100 -127.9761 -127.9761 -0.02095432 -0.064809 0.0010271614 0.00091887886 -127.9761 0 162200 -127.9761 -127.9761 -0.032378108 0.067462931 0.039897068 -0.20449432 -127.9761 0 162300 -127.9761 -127.9761 -0.055231004 -0.045902036 -0.015169568 -0.10462141 -127.9761 0 162400 -127.9761 -127.9761 0.00060444631 0.0036785934 -0.0013161179 -0.00054913654 -127.9761 0 162500 -127.9761 -127.9761 -0.0012551362 -0.010829708 -0.0094010961 0.016465395 -127.9761 0 162600 -127.9761 -127.9761 -2.5833262e-06 -3.6799053e-06 -1.2011253e-06 -2.868948e-06 -127.9761 0 162700 -127.9761 -127.9761 1.7204433e-07 -7.7514338e-08 2.2682463e-07 3.6682269e-07 -127.9761 0 162800 -127.9761 -127.9761 -2.5212534e-09 4.9789023e-10 -7.7527257e-09 -3.0892459e-10 -127.9761 0 162841 -127.9761 -127.9761 1.1743872e-09 1.7276472e-09 1.1097848e-09 6.8572966e-10 -127.9761 0 Loop time of 3.39849 on 1 procs for 1061 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 = -127.966688252 -127.976103024 -127.976103024 Force two-norm initial, final = 1.24386 5.15414e-12 Force max component initial, final = 1.1885 3.55015e-12 Final line search alpha, max atom move = 1 3.55015e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.696 | 2.696 | 2.696 | 0.0 | 79.33 Neigh | 0.25026 | 0.25026 | 0.25026 | 0.0 | 7.36 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 3.37 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.03 Other | | 0.3363 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 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 : 162841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162841 -128.03976 -128.03976 -155.48836 -129.13677 90.822182 -428.15049 -128.03976 0 162900 -128.04471 -128.04471 -8.4611142 -7.7767223 -15.026191 -2.5804294 -128.04471 0 163000 -128.04495 -128.04495 -1.374898 -3.9596576 -0.096171422 -0.068864899 -128.04495 0 163100 -128.04497 -128.04497 -0.13603004 0.09151469 -0.30057075 -0.19903405 -128.04497 0 163200 -128.04497 -128.04497 0.006998639 0.015916416 0.021311728 -0.016232227 -128.04497 0 163300 -128.04497 -128.04497 0.0053594896 0.0079850873 0.0091316595 -0.0010382779 -128.04497 0 163400 -128.04497 -128.04497 0.0013792141 0.0024978063 0.0012748839 0.00036495209 -128.04497 0 163500 -128.04497 -128.04497 0.00012007806 0.00012189636 6.9539904e-05 0.00016879792 -128.04497 0 163600 -128.04497 -128.04497 3.8909879e-07 5.0389279e-07 5.1960721e-07 1.4379636e-07 -128.04497 0 163653 -128.04497 -128.04497 -7.8174245e-10 1.0487877e-09 -2.4907328e-09 -9.0328228e-10 -128.04497 0 Loop time of 3.11109 on 1 procs for 812 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.039755847 -128.044968636 -128.044968636 Force two-norm initial, final = 0.962377 7.38397e-12 Force max component initial, final = 0.879849 5.11585e-12 Final line search alpha, max atom move = 1 5.11585e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4531 | 2.4531 | 2.4531 | 0.0 | 78.85 Neigh | 0.25757 | 0.25757 | 0.25757 | 0.0 | 8.28 Comm | 0.14766 | 0.14766 | 0.14766 | 0.0 | 4.75 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.03 Other | | 0.2516 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 138 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163653 -128.07957 -128.07957 -90.061857 -159.13209 121.62262 -232.6761 -128.07957 0 163700 -128.08099 -128.08099 -0.15773934 0.52998957 0.88434836 -1.8875559 -128.08099 0 163800 -128.08106 -128.08106 0.65038184 0.090772511 0.95772029 0.90265272 -128.08106 0 163900 -128.08106 -128.08106 -0.34363348 0.021276865 -0.46131881 -0.59085849 -128.08106 0 164000 -128.08106 -128.08106 -0.0080878433 0.015142505 -0.059077841 0.019671806 -128.08106 0 164100 -128.08106 -128.08106 0.019099103 0.024123476 0.01277988 0.020393952 -128.08106 0 164200 -128.08106 -128.08106 0.0001938639 8.0192342e-05 0.00030315482 0.00019824453 -128.08106 0 164300 -128.08106 -128.08106 5.5875403e-07 9.9916571e-07 1.2498931e-07 5.5210708e-07 -128.08106 0 164311 -128.08106 -128.08106 -1.5759931e-08 -2.4014391e-08 -7.7217251e-09 -1.5543676e-08 -128.08106 0 Loop time of 2.29081 on 1 procs for 658 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.079572388 -128.081061243 -128.081061243 Force two-norm initial, final = 0.641266 9.07716e-11 Force max component initial, final = 0.47798 4.93314e-11 Final line search alpha, max atom move = 1 4.93314e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7022 | 1.7022 | 1.7022 | 0.0 | 74.31 Neigh | 0.23633 | 0.23633 | 0.23633 | 0.0 | 10.32 Comm | 0.094556 | 0.094556 | 0.094556 | 0.0 | 4.13 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.04 Other | | 0.2567 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 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 : 164311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164311 -128.08277 -128.08277 -5.2774722 -160.52744 153.59058 -8.8955497 -128.08277 0 164400 -128.08285 -128.08285 0.075874694 0.065873234 0.0054120295 0.15633882 -128.08285 0 164500 -128.08285 -128.08285 -4.833379e-05 -0.00016971623 -0.00010238825 0.00012710311 -128.08285 0 164600 -128.08285 -128.08285 -3.9359071e-05 -0.00011770783 0.00010654083 -0.00010691021 -128.08285 0 164700 -128.08285 -128.08285 2.0278721e-08 -5.6971103e-08 7.0572106e-08 4.723516e-08 -128.08285 0 164800 -128.08285 -128.08285 -9.9120464e-09 -1.9425529e-08 1.1039287e-08 -2.1349897e-08 -128.08285 0 164806 -128.08285 -128.08285 -5.8395575e-10 2.2582094e-10 -9.5194779e-10 -1.0257404e-09 -128.08285 0 Loop time of 1.58407 on 1 procs for 495 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.082770623 -128.0828513 -128.0828513 Force two-norm initial, final = 0.456698 7.81128e-12 Force max component initial, final = 0.329705 2.10675e-12 Final line search alpha, max atom move = 1 2.10675e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3481 | 1.3481 | 1.3481 | 0.0 | 85.10 Neigh | 0.0065053 | 0.0065053 | 0.0065053 | 0.0 | 0.41 Comm | 0.059747 | 0.059747 | 0.059747 | 0.0 | 3.77 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.04 Other | | 0.169 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 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 : 164806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164806 -128.04932 -128.04932 85.293039 17.275281 16.712027 221.89181 -128.04932 0 164900 -128.05053 -128.05053 -0.22260992 -0.79046213 -0.70663342 0.82926579 -128.05053 0 165000 -128.05053 -128.05053 -0.48400931 -0.36047994 0.34151352 -1.4330615 -128.05053 0 165100 -128.05053 -128.05053 -0.31438652 -0.9466734 -0.58884941 0.59236326 -128.05053 0 165200 -128.05053 -128.05053 -0.0028180252 0.039565014 -0.019487577 -0.028531513 -128.05053 0 165300 -128.05053 -128.05053 -3.9784015e-05 0.00025990182 -0.00014978947 -0.0002294644 -128.05053 0 165400 -128.05053 -128.05053 -6.7340541e-06 -1.5766297e-05 -2.9286747e-05 2.4850882e-05 -128.05053 0 165500 -128.05053 -128.05053 -1.1482178e-06 -7.4363612e-07 -1.2396599e-06 -1.4613574e-06 -128.05053 0 165575 -128.05053 -128.05053 -2.4383814e-09 1.2696023e-09 -7.4998784e-09 -1.0848682e-09 -128.05053 0 Loop time of 2.64183 on 1 procs for 769 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 = -128.049323906 -128.05053276 -128.05053276 Force two-norm initial, final = 0.471908 1.80202e-11 Force max component initial, final = 0.455735 1.54067e-11 Final line search alpha, max atom move = 1 1.54067e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1749 | 2.1749 | 2.1749 | 0.0 | 82.32 Neigh | 0.15881 | 0.15881 | 0.15881 | 0.0 | 6.01 Comm | 0.076149 | 0.076149 | 0.076149 | 0.0 | 2.88 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.03 Other | | 0.2309 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 165575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165575 -128.01753 -128.01753 78.670972 -138.64499 155.59063 219.06727 -128.01753 0 165600 -128.01867 -128.01867 -59.990274 -26.064597 -90.093387 -63.812838 -128.01867 0 165700 -128.01878 -128.01878 0.4883652 -1.5098219 -0.085864534 3.0607821 -128.01878 0 165800 -128.01879 -128.01879 0.84932166 2.4480117 0.8993741 -0.7994208 -128.01879 0 165900 -128.01879 -128.01879 -0.1077543 0.075391381 -0.33682597 -0.06182831 -128.01879 0 166000 -128.01879 -128.01879 0.0035960454 -0.00059961913 0.0022461999 0.0091415555 -128.01879 0 166100 -128.01879 -128.01879 -1.1052456e-05 -3.8582046e-05 -2.3637891e-05 2.906257e-05 -128.01879 0 166200 -128.01879 -128.01879 -8.2640506e-07 -1.2740245e-06 -2.6058768e-06 1.4006862e-06 -128.01879 0 166300 -128.01879 -128.01879 6.454348e-07 3.950639e-07 9.0519774e-07 6.3604275e-07 -128.01879 0 166341 -128.01879 -128.01879 3.7116131e-08 -2.8736888e-08 1.3334314e-08 1.2675097e-07 -128.01879 0 Loop time of 2.80158 on 1 procs for 766 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.017528754 -128.018788116 -128.018788116 Force two-norm initial, final = 0.631199 2.70031e-10 Force max component initial, final = 0.450009 2.6036e-10 Final line search alpha, max atom move = 1 2.6036e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1988 | 2.1988 | 2.1988 | 0.0 | 78.48 Neigh | 0.20557 | 0.20557 | 0.20557 | 0.0 | 7.34 Comm | 0.1217 | 0.1217 | 0.1217 | 0.0 | 4.34 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.03 Other | | 0.2744 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 166341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166341 -127.97131 -127.97131 113.82349 -122.77976 149.12907 315.12117 -127.97131 0 166400 -127.97369 -127.97369 -1.0058829 2.7583354 2.277657 -8.053641 -127.97369 0 166500 -127.97376 -127.97376 -0.21641619 -0.79434055 -0.038896365 0.18398835 -127.97376 0 166600 -127.97376 -127.97376 -0.15575282 0.15025343 -0.38697788 -0.23053399 -127.97376 0 166700 -127.97376 -127.97376 0.57835351 0.46526786 0.79667228 0.47312039 -127.97376 0 166800 -127.97376 -127.97376 -0.0012038369 -0.0017444912 -0.00026037379 -0.0016066458 -127.97376 0 166900 -127.97376 -127.97376 0.0027930058 0.0026305421 0.0012056488 0.0045428265 -127.97376 0 167000 -127.97376 -127.97376 2.1501296e-05 3.2567301e-05 9.2449305e-06 2.2691658e-05 -127.97376 0 167100 -127.97376 -127.97376 -1.2069762e-09 2.910693e-09 3.4040833e-09 -9.9357049e-09 -127.97376 0 167200 -127.97376 -127.97376 1.4586697e-08 8.9736576e-09 2.9933415e-08 4.8530185e-09 -127.97376 0 167237 -127.97376 -127.97376 5.4976117e-10 3.6119052e-11 1.8737085e-09 -2.6054404e-10 -127.97376 0 Loop time of 3.17253 on 1 procs for 896 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.971310704 -127.973762557 -127.973762557 Force two-norm initial, final = 0.776243 4.47431e-12 Force max component initial, final = 0.647428 3.84997e-12 Final line search alpha, max atom move = 1 3.84997e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6044 | 2.6044 | 2.6044 | 0.0 | 82.09 Neigh | 0.1483 | 0.1483 | 0.1483 | 0.0 | 4.67 Comm | 0.14997 | 0.14997 | 0.14997 | 0.0 | 4.73 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.03 Other | | 0.2686 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 167237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167237 -127.92247 -127.92247 126.41707 -101.71649 135.39964 345.56805 -127.92247 0 167300 -127.9252 -127.9252 -4.7699334 -11.23658 2.5959851 -5.6692056 -127.9252 0 167400 -127.92531 -127.92531 0.45331173 -0.026298825 -0.013027726 1.3992617 -127.92531 0 167500 -127.92531 -127.92531 -0.50177524 -0.4575251 -0.29422312 -0.75357749 -127.92531 0 167600 -127.92531 -127.92531 0.0030665894 0.059168064 0.063800298 -0.11376859 -127.92531 0 167700 -127.92531 -127.92531 4.7414835e-06 5.1972007e-06 -8.553777e-05 9.456502e-05 -127.92531 0 167800 -127.92531 -127.92531 -3.6358405e-07 -3.4166241e-06 9.0273006e-07 1.4231419e-06 -127.92531 0 167900 -127.92531 -127.92531 -3.3201852e-08 -1.9767211e-08 -1.6949714e-08 -6.2888632e-08 -127.92531 0 167908 -127.92531 -127.92531 -4.6826392e-08 -3.9710091e-08 -2.9710695e-08 -7.1058392e-08 -127.92531 0 Loop time of 2.33318 on 1 procs for 671 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.922466501 -127.925309275 -127.925309275 Force two-norm initial, final = 0.809824 1.78745e-10 Force max component initial, final = 0.710147 1.46018e-10 Final line search alpha, max atom move = 1 1.46018e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8938 | 1.8938 | 1.8938 | 0.0 | 81.17 Neigh | 0.17485 | 0.17485 | 0.17485 | 0.0 | 7.49 Comm | 0.040967 | 0.040967 | 0.040967 | 0.0 | 1.76 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.03 Other | | 0.2227 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 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 : 167908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167908 -127.87762 -127.87762 116.87816 -84.753086 112.70857 322.67898 -127.87762 0 168000 -127.88007 -127.88007 -0.19433171 -0.48932026 -0.46427036 0.37059547 -127.88007 0 168100 -127.88009 -127.88009 0.1645663 0.23745726 0.33953787 -0.083296233 -127.88009 0 168200 -127.88009 -127.88009 0.38885002 0.35115017 1.3835857 -0.56818577 -127.88009 0 168300 -127.88009 -127.88009 0.15466894 0.09611218 0.228336 0.13955864 -127.88009 0 168400 -127.88009 -127.88009 -0.05182927 -0.013133429 -0.063124057 -0.079230325 -127.88009 0 168500 -127.88009 -127.88009 -0.010630534 -0.0014782033 -0.01443548 -0.015977919 -127.88009 0 168600 -127.88009 -127.88009 -0.0094198312 -0.0066876169 -0.022805896 0.0012340195 -127.88009 0 168700 -127.88009 -127.88009 0.00076431529 0.0006632314 0.0011434335 0.00048628096 -127.88009 0 168800 -127.88009 -127.88009 4.7900779e-06 4.4793063e-06 4.7570707e-06 5.1338567e-06 -127.88009 0 168900 -127.88009 -127.88009 -1.7382433e-09 -8.1716785e-09 1.8588532e-08 -1.5631584e-08 -127.88009 0 168932 -127.88009 -127.88009 -2.4962213e-09 1.7580558e-08 -6.1183383e-09 -1.8950884e-08 -127.88009 0 Loop time of 3.36883 on 1 procs for 1024 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.877620042 -127.880087477 -127.880087477 Force two-norm initial, final = 0.741862 5.54806e-11 Force max component initial, final = 0.663284 3.89528e-11 Final line search alpha, max atom move = 1 3.89528e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7245 | 2.7245 | 2.7245 | 0.0 | 80.88 Neigh | 0.23091 | 0.23091 | 0.23091 | 0.0 | 6.85 Comm | 0.10578 | 0.10578 | 0.10578 | 0.0 | 3.14 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.04 Other | | 0.3061 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 168932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168932 -127.84035 -127.84035 99.805732 -62.361239 89.865974 271.91246 -127.84035 0 169000 -127.84208 -127.84208 6.4013817 0.75006833 8.3280815 10.125995 -127.84208 0 169100 -127.84211 -127.84211 0.029933053 0.00012937599 -0.013141225 0.10281101 -127.84211 0 169200 -127.84211 -127.84211 -0.37435947 -0.31203539 -0.73165858 -0.079384432 -127.84211 0 169300 -127.84212 -127.84212 -0.012062706 -0.49554523 0.63682089 -0.17746378 -127.84212 0 169400 -127.84212 -127.84212 -0.0071518671 -0.020639578 -0.002152366 0.0013363431 -127.84212 0 169500 -127.84212 -127.84212 0.0080105906 -0.013023954 0.03206567 0.0049900555 -127.84212 0 169600 -127.84212 -127.84212 -0.0042193652 0.00085143539 -0.0048638787 -0.0086456522 -127.84212 0 169700 -127.84212 -127.84212 9.501794e-05 0.0011217006 -0.00090026643 6.3619605e-05 -127.84212 0 169800 -127.84212 -127.84212 3.0433831e-09 7.2859844e-09 9.935048e-10 8.5066023e-10 -127.84212 0 169859 -127.84212 -127.84212 -1.6930819e-09 -6.720945e-09 -6.6431557e-09 8.2848549e-09 -127.84212 0 Loop time of 2.99638 on 1 procs for 927 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.84035203 -127.842115083 -127.842115083 Force two-norm initial, final = 0.617767 2.70385e-11 Force max component initial, final = 0.559068 1.70337e-11 Final line search alpha, max atom move = 1 1.70337e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3768 | 2.3768 | 2.3768 | 0.0 | 79.32 Neigh | 0.22407 | 0.22407 | 0.22407 | 0.0 | 7.48 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 3.57 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.03 Other | | 0.2871 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 169859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169859 -127.81265 -127.81265 74.063287 -44.787034 62.845364 204.13153 -127.81265 0 169900 -127.81358 -127.81358 -9.2875291 -2.7310414 -12.164026 -12.96752 -127.81358 0 170000 -127.81363 -127.81363 0.31902308 0.10163179 0.68785527 0.16758219 -127.81363 0 170100 -127.81363 -127.81363 0.061367148 -0.015942713 0.041082568 0.15896159 -127.81363 0 170200 -127.81363 -127.81363 0.035051853 0.016799471 0.056091028 0.032265062 -127.81363 0 170300 -127.81363 -127.81363 0.00048182152 0.0016588799 8.8447462e-05 -0.00030186279 -127.81363 0 170400 -127.81363 -127.81363 1.1280939e-05 1.6109014e-05 1.0994164e-05 6.7396392e-06 -127.81363 0 170500 -127.81363 -127.81363 8.6322372e-07 7.9368099e-07 2.8514703e-06 -1.0554801e-06 -127.81363 0 170600 -127.81363 -127.81363 -8.7852784e-09 -1.9670417e-09 -1.8298151e-08 -6.0906426e-09 -127.81363 0 170676 -127.81363 -127.81363 -3.9445014e-09 -6.5887323e-09 -7.6075278e-09 2.3627559e-09 -127.81363 0 Loop time of 2.60568 on 1 procs for 817 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.81264514 -127.813632941 -127.813632941 Force two-norm initial, final = 0.460077 2.19546e-11 Force max component initial, final = 0.419798 1.56471e-11 Final line search alpha, max atom move = 1 1.56471e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1638 | 2.1638 | 2.1638 | 0.0 | 83.04 Neigh | 0.14343 | 0.14343 | 0.14343 | 0.0 | 5.50 Comm | 0.05648 | 0.05648 | 0.05648 | 0.0 | 2.17 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.04 Other | | 0.2409 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 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 : 170676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170676 -127.79537 -127.79537 45.474335 -28.592205 37.70005 127.31516 -127.79537 0 170700 -127.79572 -127.79572 28.254192 17.51657 47.812518 19.433489 -127.79572 0 170800 -127.79576 -127.79576 -1.2791904 -0.88741481 -4.1684248 1.2182683 -127.79576 0 170900 -127.79576 -127.79576 0.23177679 0.39393277 0.13800789 0.16338972 -127.79576 0 171000 -127.79576 -127.79576 -0.19778215 -0.52054936 0.13032988 -0.20312696 -127.79576 0 171100 -127.79576 -127.79576 0.00079491361 -0.084404799 0.011772645 0.075016895 -127.79576 0 171200 -127.79576 -127.79576 4.1616378e-05 -4.8342181e-05 6.7074059e-05 0.00010611725 -127.79576 0 171300 -127.79576 -127.79576 3.7108693e-07 5.7285549e-06 -2.7738999e-06 -1.8413942e-06 -127.79576 0 171334 -127.79576 -127.79576 6.939866e-08 1.1503659e-07 -1.3156004e-07 2.2471944e-07 -127.79576 0 Loop time of 1.84321 on 1 procs for 658 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 = -127.795371057 -127.795760689 -127.795760689 Force two-norm initial, final = 0.286402 1.74473e-09 Force max component initial, final = 0.261867 4.62207e-10 Final line search alpha, max atom move = 1 4.62207e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 80.46 Neigh | 0.096756 | 0.096756 | 0.096756 | 0.0 | 5.25 Comm | 0.068328 | 0.068328 | 0.068328 | 0.0 | 3.71 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.04 Other | | 0.1943 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 171334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171334 -127.78897 -127.78897 17.382759 -10.272703 14.215339 48.205641 -127.78897 0 171400 -127.78903 -127.78903 -3.9719847 -5.3909971 -1.239682 -5.2852748 -127.78903 0 171500 -127.78903 -127.78903 0.53043655 0.038110207 0.48906525 1.0641342 -127.78903 0 171600 -127.78903 -127.78903 -0.045307863 -0.026596866 -0.041693347 -0.067633375 -127.78903 0 171700 -127.78903 -127.78903 0.00015421385 -0.026622482 -0.015383007 0.042468131 -127.78903 0 171800 -127.78903 -127.78903 0.0019086058 -0.00034398485 0.0014102323 0.0046595699 -127.78903 0 171900 -127.78903 -127.78903 8.6516197e-06 -5.2903874e-05 4.4947838e-05 3.3910896e-05 -127.78903 0 172000 -127.78903 -127.78903 1.1668142e-05 -0.00010036056 5.7302724e-05 7.8062263e-05 -127.78903 0 172100 -127.78903 -127.78903 1.3105163e-06 1.3337543e-06 9.830631e-07 1.6147316e-06 -127.78903 0 172151 -127.78903 -127.78903 1.2805586e-08 2.2791785e-08 1.7438585e-08 -1.8136114e-09 -127.78903 0 Loop time of 2.78929 on 1 procs for 817 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.788972175 -127.789029144 -127.789029144 Force two-norm initial, final = 0.108204 6.16138e-11 Force max component initial, final = 0.0991616 4.68862e-11 Final line search alpha, max atom move = 1 4.68862e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3926 | 2.3926 | 2.3926 | 0.0 | 85.78 Neigh | 0.028037 | 0.028037 | 0.028037 | 0.0 | 1.01 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 3.98 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.03 Other | | 0.2564 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51902 ave 51902 max 51902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51902 Ave neighs/atom = 447.431 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 : 172151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172151 -127.79353 -127.79353 -8.5006745 7.4065881 -4.9847406 -27.923871 -127.79353 0 172200 -127.79355 -127.79355 -0.2012468 -0.28039165 -0.31305817 -0.010290597 -127.79355 0 172300 -127.79355 -127.79355 -0.0085759627 0.043117006 -0.0080413843 -0.06080351 -127.79355 0 172400 -127.79355 -127.79355 -0.053335889 -0.03550776 -0.032489531 -0.092010376 -127.79355 0 172500 -127.79355 -127.79355 -0.00068450066 0.00028795298 0.00168373 -0.004025185 -127.79355 0 172600 -127.79355 -127.79355 -4.8886708e-07 -1.0427052e-05 1.3144338e-05 -4.1838873e-06 -127.79355 0 172700 -127.79355 -127.79355 -5.4958542e-08 7.9646919e-07 8.3884442e-08 -1.0452293e-06 -127.79355 0 172800 -127.79355 -127.79355 7.6640883e-09 1.82309e-09 8.0389733e-09 1.3130202e-08 -127.79355 0 172836 -127.79355 -127.79355 -9.5948418e-10 -2.5713449e-09 5.9970869e-09 -6.3041945e-09 -127.79355 0 Loop time of 2.0104 on 1 procs for 685 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 = -127.793531826 -127.79355299 -127.79355299 Force two-norm initial, final = 0.0620688 2.40861e-11 Force max component initial, final = 0.0574432 1.29687e-11 Final line search alpha, max atom move = 1 1.29687e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7263 | 1.7263 | 1.7263 | 0.0 | 85.87 Neigh | 0.02797 | 0.02797 | 0.02797 | 0.0 | 1.39 Comm | 0.035129 | 0.035129 | 0.035129 | 0.0 | 1.75 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.04 Other | | 0.2201 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51918 ave 51918 max 51918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51918 Ave neighs/atom = 447.569 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 : 172836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172836 -127.80901 -127.80901 -40.482789 20.556529 -32.575032 -109.42986 -127.80901 0 172900 -127.80929 -127.80929 0.36175811 -1.5627635 1.158029 1.4900089 -127.80929 0 173000 -127.8093 -127.8093 -1.289028 -0.63647695 -1.6628709 -1.5677362 -127.8093 0 173100 -127.8093 -127.8093 -0.00082560331 0.003751271 -0.0044831302 -0.0017449507 -127.8093 0 173200 -127.8093 -127.8093 -0.0013964645 -0.00048593021 -0.0026315791 -0.0010718841 -127.8093 0 173300 -127.8093 -127.8093 3.6897246e-05 7.9165421e-05 6.250979e-05 -3.0983472e-05 -127.8093 0 173400 -127.8093 -127.8093 -1.895328e-08 -1.9537971e-08 -1.5462632e-08 -2.1859237e-08 -127.8093 0 173500 -127.8093 -127.8093 -4.6893361e-09 1.1563427e-08 -3.0645381e-09 -2.2566898e-08 -127.8093 0 173554 -127.8093 -127.8093 3.5344569e-10 2.9470173e-10 8.2643544e-10 -6.0800093e-11 -127.8093 0 Loop time of 2.26682 on 1 procs for 718 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 = -127.809008996 -127.80929826 -127.80929826 Force two-norm initial, final = 0.244349 3.92085e-12 Force max component initial, final = 0.225108 1.69991e-12 Final line search alpha, max atom move = 1 1.69991e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6832 | 1.6832 | 1.6832 | 0.0 | 74.25 Neigh | 0.18084 | 0.18084 | 0.18084 | 0.0 | 7.98 Comm | 0.065898 | 0.065898 | 0.065898 | 0.0 | 2.91 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.03 Other | | 0.3359 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51910 ave 51910 max 51910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51910 Ave neighs/atom = 447.5 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 : 173554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173554 -127.83502 -127.83502 -62.514232 42.631285 -53.428655 -176.74532 -127.83502 0 173600 -127.83576 -127.83576 11.274229 -0.81397058 23.691911 10.944746 -127.83576 0 173700 -127.83582 -127.83582 0.15928832 -0.27936745 0.82600553 -0.068773122 -127.83582 0 173800 -127.83582 -127.83582 0.1448265 0.065935634 0.58030433 -0.21176045 -127.83582 0 173900 -127.83582 -127.83582 -0.25559697 0.46585806 -0.11642821 -1.1162208 -127.83582 0 174000 -127.83582 -127.83582 -0.028870894 0.025825987 -0.09215723 -0.020281438 -127.83582 0 174100 -127.83582 -127.83582 -0.00017829987 0.0021834474 -0.00048955537 -0.0022287917 -127.83582 0 174200 -127.83582 -127.83582 0.00024286895 0.00099718607 0.00053204674 -0.00080062598 -127.83582 0 174300 -127.83582 -127.83582 1.6444486e-07 -2.3060431e-06 -3.4315567e-06 6.2309344e-06 -127.83582 0 174400 -127.83582 -127.83582 4.6794136e-09 1.8606084e-08 3.838524e-09 -8.4063678e-09 -127.83582 0 174406 -127.83582 -127.83582 8.1390303e-10 4.5139106e-10 4.5155252e-10 1.5387655e-09 -127.83582 0 Loop time of 2.64477 on 1 procs for 852 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 = -127.835019105 -127.835817413 -127.835817413 Force two-norm initial, final = 0.39943 9.12693e-12 Force max component initial, final = 0.363548 3.16516e-12 Final line search alpha, max atom move = 1 3.16516e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1366 | 2.1366 | 2.1366 | 0.0 | 80.79 Neigh | 0.14899 | 0.14899 | 0.14899 | 0.0 | 5.63 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 4.74 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.03 Other | | 0.2327 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 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 : 174406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174406 -127.87063 -127.87063 -87.861688 53.640648 -76.014498 -241.21121 -127.87063 0 174500 -127.87211 -127.87211 -1.8819879 -10.401985 3.2634802 1.4925405 -127.87211 0 174600 -127.87212 -127.87212 0.33016474 -1.5266397 2.2593086 0.25782539 -127.87212 0 174700 -127.87212 -127.87212 0.064492688 0.10236337 0.073560901 0.017553792 -127.87212 0 174800 -127.87212 -127.87212 -0.0001350743 -6.964194e-05 -0.00014225447 -0.00019332648 -127.87212 0 174900 -127.87212 -127.87212 3.7343858e-05 5.6789295e-05 -8.2558177e-05 0.00013780045 -127.87212 0 175000 -127.87212 -127.87212 -2.4457917e-05 -3.2057846e-05 -1.4433582e-05 -2.6882321e-05 -127.87212 0 175100 -127.87212 -127.87212 -3.7482258e-08 -3.3680956e-07 1.9570543e-07 2.8657359e-08 -127.87212 0 175155 -127.87212 -127.87212 -2.183344e-11 6.7482726e-10 2.884738e-10 -1.0288014e-09 -127.87212 0 Loop time of 2.44554 on 1 procs for 749 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 = -127.870627713 -127.872124234 -127.872124234 Force two-norm initial, final = 0.544726 2.13058e-11 Force max component initial, final = 0.496075 4.86823e-12 Final line search alpha, max atom move = 1 4.86823e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8363 | 1.8363 | 1.8363 | 0.0 | 75.09 Neigh | 0.21933 | 0.21933 | 0.21933 | 0.0 | 8.97 Comm | 0.093992 | 0.093992 | 0.093992 | 0.0 | 3.84 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.03 Other | | 0.2949 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51942 ave 51942 max 51942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51942 Ave neighs/atom = 447.776 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175155 -127.91414 -127.91414 -103.49843 72.232451 -96.381032 -286.3467 -127.91414 0 175200 -127.9162 -127.9162 20.71412 46.276412 30.437252 -14.571305 -127.9162 0 175300 -127.91632 -127.91632 -0.068848948 -0.037959207 -0.26231746 0.093729828 -127.91632 0 175400 -127.91633 -127.91633 -0.12713143 -0.092744052 0.0054440083 -0.29409425 -127.91633 0 175500 -127.91633 -127.91633 -0.088457251 -0.20286244 -0.17970093 0.11719161 -127.91633 0 175600 -127.91633 -127.91633 -0.042745917 -0.23240948 0.046686967 0.057484765 -127.91633 0 175700 -127.91633 -127.91633 -0.0049161059 0.014811607 -0.031325459 0.0017655347 -127.91633 0 175800 -127.91633 -127.91633 -0.0023023927 -0.009441278 0.003689013 -0.0011549131 -127.91633 0 175900 -127.91633 -127.91633 -0.00050260006 -0.00037599692 -0.00062480293 -0.00050700034 -127.91633 0 176000 -127.91633 -127.91633 9.5616482e-09 4.3543185e-09 1.3388917e-08 1.0941709e-08 -127.91633 0 176077 -127.91633 -127.91633 6.9331484e-12 -2.3674793e-10 3.0847875e-10 -5.0931372e-11 -127.91633 0 Loop time of 2.85557 on 1 procs for 922 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 = -127.914135121 -127.916325238 -127.916325238 Force two-norm initial, final = 0.654458 1.1806e-12 Force max component initial, final = 0.58878 6.34169e-13 Final line search alpha, max atom move = 1 6.34169e-13 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2648 | 2.2648 | 2.2648 | 0.0 | 79.31 Neigh | 0.24137 | 0.24137 | 0.24137 | 0.0 | 8.45 Comm | 0.090613 | 0.090613 | 0.090613 | 0.0 | 3.17 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.04 Other | | 0.2576 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52006 ave 52006 max 52006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52006 Ave neighs/atom = 448.328 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 : 176077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176077 -127.96224 -127.96224 -114.6291 87.745334 -116.52223 -315.1104 -127.96224 0 176100 -127.96451 -127.96451 -4.771943 11.985848 -9.9883607 -16.313316 -127.96451 0 176200 -127.96486 -127.96486 -7.3594495 -23.800161 0.74029814 0.98151422 -127.96486 0 176300 -127.96487 -127.96487 -0.53388828 -0.3219639 -0.77034275 -0.5093582 -127.96487 0 176400 -127.96487 -127.96487 -0.27749371 -0.73065069 -0.0052106658 -0.096619786 -127.96487 0 176500 -127.96487 -127.96487 -0.080409938 0.011981146 -0.034384571 -0.21882639 -127.96487 0 176600 -127.96487 -127.96487 0.010686347 0.019233006 -0.0093279163 0.022153951 -127.96487 0 176700 -127.96487 -127.96487 2.5243453e-05 -0.00054594228 0.00056889249 5.2780145e-05 -127.96487 0 176800 -127.96487 -127.96487 3.2545496e-08 1.2744495e-07 4.9217259e-06 -4.9515343e-06 -127.96487 0 176855 -127.96487 -127.96487 -2.9387025e-08 -5.390934e-08 4.8908268e-08 -8.3160004e-08 -127.96487 0 Loop time of 2.48804 on 1 procs for 778 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 = -127.962238993 -127.964869575 -127.964869575 Force two-norm initial, final = 0.730589 2.30248e-10 Force max component initial, final = 0.647765 1.70959e-10 Final line search alpha, max atom move = 1 1.70959e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8343 | 1.8343 | 1.8343 | 0.0 | 73.73 Neigh | 0.27431 | 0.27431 | 0.27431 | 0.0 | 11.02 Comm | 0.098622 | 0.098622 | 0.098622 | 0.0 | 3.96 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.03 Other | | 0.2798 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52055 ave 52055 max 52055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52055 Ave neighs/atom = 448.75 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176855 -128.00925 -128.00925 -109.19275 107.53718 -133.14621 -301.96923 -128.00925 0 176900 -128.01157 -128.01157 -14.792536 -21.919095 -22.84049 0.38197477 -128.01157 0 177000 -128.0117 -128.0117 -0.31052462 -10.12643 10.756361 -1.5615046 -128.0117 0 177100 -128.01171 -128.01171 -0.12056715 -0.087005054 -0.19083057 -0.083865824 -128.01171 0 177200 -128.01171 -128.01171 -0.11414699 -0.22569676 -0.059924029 -0.056820176 -128.01171 0 177300 -128.01171 -128.01171 0.006391011 0.004433403 0.0099396421 0.004799988 -128.01171 0 177400 -128.01171 -128.01171 0.0010219651 0.002510978 0.00023565027 0.00031926711 -128.01171 0 177500 -128.01171 -128.01171 0.00029480122 -0.00041696532 0.0012102151 9.1153866e-05 -128.01171 0 177600 -128.01171 -128.01171 -1.2220717e-06 7.1702848e-05 1.7569982e-05 -9.2939045e-05 -128.01171 0 177638 -128.01171 -128.01171 -2.0735753e-09 -3.0402269e-09 -1.596439e-09 -1.58406e-09 -128.01171 0 Loop time of 2.51625 on 1 procs for 783 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 = -128.009251539 -128.011710289 -128.011710289 Force two-norm initial, final = 0.729 2.24014e-11 Force max component initial, final = 0.62059 6.24538e-12 Final line search alpha, max atom move = 1 6.24538e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0221 | 2.0221 | 2.0221 | 0.0 | 80.36 Neigh | 0.24517 | 0.24517 | 0.24517 | 0.0 | 9.74 Comm | 0.072229 | 0.072229 | 0.072229 | 0.0 | 2.87 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.03 Other | | 0.1758 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52079 ave 52079 max 52079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52079 Ave neighs/atom = 448.957 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 : 177638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177638 -128.04617 -128.04617 -82.637928 125.7759 -144.03819 -229.65149 -128.04617 0 177700 -128.04762 -128.04762 -11.295198 -21.892772 -22.347553 10.354731 -128.04762 0 177800 -128.04766 -128.04766 4.2134758 5.336669 0.30391742 6.9998408 -128.04766 0 177900 -128.04767 -128.04767 -0.36216698 -0.51673503 -0.046950257 -0.52281564 -128.04767 0 178000 -128.04767 -128.04767 -0.085442475 0.057653453 -0.021685716 -0.29229516 -128.04767 0 178100 -128.04767 -128.04767 -0.012253899 0.060862912 -0.057902609 -0.039722 -128.04767 0 178200 -128.04767 -128.04767 0.0033240314 -0.014665862 0.013641266 0.01099669 -128.04767 0 178300 -128.04767 -128.04767 -0.0042159533 -0.0030260424 0.0012743508 -0.010896168 -128.04767 0 178400 -128.04767 -128.04767 -0.0030682752 0.003666754 0.015393615 -0.028265194 -128.04767 0 178500 -128.04767 -128.04767 -1.242305e-05 5.1790689e-05 2.5951084e-05 -0.00011501092 -128.04767 0 178600 -128.04767 -128.04767 -3.5588663e-05 -2.9403131e-05 -4.4696498e-05 -3.2666361e-05 -128.04767 0 178700 -128.04767 -128.04767 -7.4321533e-06 -6.9011004e-06 -7.7554759e-06 -7.6398835e-06 -128.04767 0 178787 -128.04767 -128.04767 -2.7219541e-09 4.8340367e-09 -1.2365252e-08 -6.3464726e-10 -128.04767 0 Loop time of 3.88542 on 1 procs for 1149 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.046174534 -128.047666741 -128.047666741 Force two-norm initial, final = 0.625053 3.51702e-11 Force max component initial, final = 0.471852 2.54062e-11 Final line search alpha, max atom move = 1 2.54062e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0119 | 3.0119 | 3.0119 | 0.0 | 77.52 Neigh | 0.29243 | 0.29243 | 0.29243 | 0.0 | 7.53 Comm | 0.15713 | 0.15713 | 0.15713 | 0.0 | 4.04 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.03 Other | | 0.4224 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52063 ave 52063 max 52063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52063 Ave neighs/atom = 448.819 Neighbor list builds = 134 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 : 178787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178787 -128.06114 -128.06114 -30.658864 143.29926 -144.02901 -91.246837 -128.06114 0 178800 -128.06139 -128.06139 2.5672923 -4.4205858 -5.915075 18.037538 -128.06139 0 178900 -128.06143 -128.06143 -3.1827069 -3.7417969 -3.3114579 -2.4948658 -128.06143 0 179000 -128.06143 -128.06143 0.038515161 0.045220662 0.11077465 -0.040449825 -128.06143 0 179100 -128.06143 -128.06143 0.0025630838 0.0072472319 0.0020538658 -0.0016118463 -128.06143 0 179200 -128.06143 -128.06143 -0.00081831891 -0.0012190711 -0.0011310186 -0.00010486704 -128.06143 0 179300 -128.06143 -128.06143 1.1738486e-06 2.5709704e-06 8.5823885e-08 8.6475142e-07 -128.06143 0 179371 -128.06143 -128.06143 6.0058453e-08 8.1561876e-08 6.9208411e-08 2.9405071e-08 -128.06143 0 Loop time of 1.74589 on 1 procs for 584 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 = -128.061137217 -128.061429523 -128.061429523 Force two-norm initial, final = 0.459918 2.30209e-10 Force max component initial, final = 0.295875 1.67499e-10 Final line search alpha, max atom move = 1 1.67499e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4286 | 1.4286 | 1.4286 | 0.0 | 81.83 Neigh | 0.084838 | 0.084838 | 0.084838 | 0.0 | 4.86 Comm | 0.075116 | 0.075116 | 0.075116 | 0.0 | 4.30 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.04 Other | | 0.1565 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52105 ave 52105 max 52105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52105 Ave neighs/atom = 449.181 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 : 179371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179371 -128.04287 -128.04287 45.23047 149.67175 -132.13757 118.15723 -128.04287 0 179400 -128.04325 -128.04325 -5.0615601 2.469906 -8.3941287 -9.2604575 -128.04325 0 179500 -128.04328 -128.04328 0.0039777989 0.073258072 -0.20350906 0.14218438 -128.04328 0 179600 -128.04328 -128.04328 0.035922144 0.050355185 0.028162651 0.029248596 -128.04328 0 179700 -128.04328 -128.04328 -6.3161187e-05 0.0005484032 -0.00090108847 0.00016320171 -128.04328 0 179787 -128.04328 -128.04328 1.3483627e-05 -6.4964141e-05 3.9836328e-06 0.00010143139 -128.04328 0 Loop time of 1.26835 on 1 procs for 416 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 = -128.042867644 -128.043279978 -128.043279978 Force two-norm initial, final = 0.480395 3.01454e-07 Force max component initial, final = 0.307447 2.0835e-07 Final line search alpha, max atom move = 1 2.0835e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.981 | 0.981 | 0.981 | 0.0 | 77.35 Neigh | 0.10951 | 0.10951 | 0.10951 | 0.0 | 8.63 Comm | 0.076577 | 0.076577 | 0.076577 | 0.0 | 6.04 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.03 Other | | 0.1007 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52121 ave 52121 max 52121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52121 Ave neighs/atom = 449.319 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 : 179787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179787 -127.98721 -127.98721 136.18813 143.36698 -106.94402 372.14142 -127.98721 0 179800 -127.98987 -127.98987 -1.609304 5.4033505 -0.707732 -9.5235306 -127.98987 0 179900 -127.99052 -127.99052 -2.305603 -0.25773413 -2.964083 -3.6949919 -127.99052 0 180000 -127.99053 -127.99053 0.02693912 -1.1000704 0.68503099 0.49585681 -127.99053 0 180100 -127.99053 -127.99053 -0.096487775 -0.067058177 -0.07008816 -0.15231699 -127.99053 0 180200 -127.99053 -127.99053 -0.32458394 -0.21185061 -0.34286978 -0.41903143 -127.99053 0 180259 -127.99053 -127.99053 -0.004897928 -0.0010356302 -0.011024366 -0.002633788 -127.99053 0 Loop time of 1.74294 on 1 procs for 472 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.987214163 -127.990531754 -127.990531754 Force two-norm initial, final = 0.868838 2.4666e-05 Force max component initial, final = 0.764501 2.26576e-05 Final line search alpha, max atom move = 1 2.26576e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2705 | 1.2705 | 1.2705 | 0.0 | 72.89 Neigh | 0.26621 | 0.26621 | 0.26621 | 0.0 | 15.27 Comm | 0.03101 | 0.03101 | 0.03101 | 0.0 | 1.78 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.03 Other | | 0.1746 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52058 ave 52058 max 52058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52058 Ave neighs/atom = 448.776 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 : 180259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180259 -127.90149 -127.90149 213.44592 120.08649 -76.375745 596.62702 -127.90149 0 180300 -127.90908 -127.90908 -1.5176079 15.418877 -0.32141699 -19.650284 -127.90908 0 180400 -127.90958 -127.90958 -5.2863859 -10.665687 9.9013143 -15.094785 -127.90958 0 180500 -127.90959 -127.90959 -0.092781276 1.5276082 -0.21365654 -1.5922955 -127.90959 0 180600 -127.90959 -127.90959 -0.14402849 -0.085393399 -0.1555918 -0.19110028 -127.90959 0 180700 -127.90959 -127.90959 0.0007873076 -8.4343069e-05 0.002838188 -0.00039192215 -127.90959 0 180800 -127.90959 -127.90959 0.00034969356 -0.0010032277 0.0037140789 -0.0016617705 -127.90959 0 180900 -127.90959 -127.90959 1.0167387e-05 -7.0545148e-05 9.9295439e-05 1.7518697e-06 -127.90959 0 181000 -127.90959 -127.90959 4.1691034e-09 3.0632567e-08 -6.4128103e-08 4.6002846e-08 -127.90959 0 181100 -127.90959 -127.90959 3.6958988e-09 3.3506153e-09 3.4445708e-09 4.2925103e-09 -127.90959 0 181149 -127.90959 -127.90959 2.9743697e-10 6.0011452e-09 -1.3002504e-09 -3.8085839e-09 -127.90959 0 Loop time of 3.21791 on 1 procs for 890 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.901494228 -127.909586271 -127.909586271 Force two-norm initial, final = 1.29628 1.52902e-11 Force max component initial, final = 1.226 1.23371e-11 Final line search alpha, max atom move = 1 1.23371e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4996 | 2.4996 | 2.4996 | 0.0 | 77.68 Neigh | 0.26472 | 0.26472 | 0.26472 | 0.0 | 8.23 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 3.51 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.03 Other | | 0.3393 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 181149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181149 -127.79988 -127.79988 267.35 87.249367 -47.451417 762.25206 -127.79988 0 181200 -127.81181 -127.81181 9.9798932 -1.497734 18.093646 13.343767 -127.81181 0 181300 -127.8122 -127.8122 -0.70299949 -0.15088036 -2.50261 0.54449191 -127.8122 0 181400 -127.81221 -127.81221 -0.32858605 -0.64372508 -0.26852866 -0.073504414 -127.81221 0 181500 -127.81221 -127.81221 0.29243512 0.19326056 0.024385381 0.6596594 -127.81221 0 181600 -127.81221 -127.81221 -0.024325266 -0.034026269 -0.078030424 0.039080895 -127.81221 0 181700 -127.81221 -127.81221 -0.0067426249 0.00096398305 -0.010247679 -0.010944178 -127.81221 0 181800 -127.81221 -127.81221 -0.0034259357 -0.0025696908 -0.0024434839 -0.0052646323 -127.81221 0 181900 -127.81221 -127.81221 0.00022256867 0.00034998023 0.00031957546 -1.8496804e-06 -127.81221 0 182000 -127.81221 -127.81221 2.0610616e-06 1.3119214e-05 1.4649609e-05 -2.1585638e-05 -127.81221 0 182100 -127.81221 -127.81221 5.5506854e-08 7.7423421e-08 4.209596e-08 4.700118e-08 -127.81221 0 182200 -127.81221 -127.81221 -2.4563394e-09 -1.4782827e-09 -8.195897e-10 -5.0711459e-09 -127.81221 0 182300 -127.81221 -127.81221 3.1315037e-09 2.2446773e-09 2.7204784e-09 4.4293555e-09 -127.81221 0 182301 -127.81221 -127.81221 -3.9182932e-10 5.3397461e-10 -1.5211068e-09 -1.8835571e-10 -127.81221 0 Loop time of 3.94445 on 1 procs for 1152 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.799876718 -127.812213766 -127.812213766 Force two-norm initial, final = 1.62499 5.08448e-12 Force max component initial, final = 1.567 3.12877e-12 Final line search alpha, max atom move = 1 3.12877e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.129 | 3.129 | 3.129 | 0.0 | 79.33 Neigh | 0.3401 | 0.3401 | 0.3401 | 0.0 | 8.62 Comm | 0.13113 | 0.13113 | 0.13113 | 0.0 | 3.32 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.04 Other | | 0.3424 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182301 -127.69568 -127.69568 282.88128 47.875117 -26.399932 827.16865 -127.69568 0 182400 -127.7096 -127.7096 0.37156015 4.9171099 -0.44683592 -3.3555935 -127.7096 0 182500 -127.70984 -127.70984 -0.1951965 -0.1906685 -0.93285562 0.53793461 -127.70984 0 182600 -127.70985 -127.70985 -0.35372851 0.071016172 -0.57479744 -0.55740425 -127.70985 0 182700 -127.70985 -127.70985 -0.10473859 -0.11179944 -0.13426826 -0.068148082 -127.70985 0 182800 -127.70985 -127.70985 -0.045401132 -0.030489084 -0.092105703 -0.01360861 -127.70985 0 182900 -127.70985 -127.70985 -0.026895099 -0.024036355 -0.021033652 -0.03561529 -127.70985 0 183000 -127.70985 -127.70985 -0.013944961 0.033364807 -0.024012846 -0.051186845 -127.70985 0 183100 -127.70985 -127.70985 0.0018679439 0.0090054045 -0.0028627784 -0.00053879439 -127.70985 0 183200 -127.70985 -127.70985 1.6153701e-05 1.0770837e-05 3.8607079e-05 -9.1681428e-07 -127.70985 0 183300 -127.70985 -127.70985 2.2259348e-09 -4.859402e-09 -6.1619625e-09 1.7699169e-08 -127.70985 0 183358 -127.70985 -127.70985 2.0590335e-09 2.4887193e-09 9.5445637e-10 2.7339248e-09 -127.70985 0 Loop time of 3.52238 on 1 procs for 1057 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.695684705 -127.709847946 -127.709847946 Force two-norm initial, final = 1.75322 8.73831e-12 Force max component initial, final = 1.70137 5.62284e-12 Final line search alpha, max atom move = 1 5.62284e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8746 | 2.8746 | 2.8746 | 0.0 | 81.61 Neigh | 0.18004 | 0.18004 | 0.18004 | 0.0 | 5.11 Comm | 0.11099 | 0.11099 | 0.11099 | 0.0 | 3.15 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.03 Other | | 0.3553 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 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 : 183358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183358 -127.59695 -127.59695 274.87525 11.774545 -11.919403 824.77062 -127.59695 0 183400 -127.61005 -127.61005 -76.988119 -62.08128 -97.538659 -71.344419 -127.61005 0 183500 -127.61076 -127.61076 -0.53902699 -0.75580978 1.3628379 -2.2241091 -127.61076 0 183600 -127.61077 -127.61077 0.68382561 2.3782264 -1.5353774 1.2086279 -127.61077 0 183700 -127.61077 -127.61077 0.22272224 -0.35951292 0.29798515 0.72969449 -127.61077 0 183800 -127.61077 -127.61077 -0.17172203 -0.47053497 0.0761046 -0.12073572 -127.61077 0 183900 -127.61077 -127.61077 0.035832053 -0.019607367 -0.045362164 0.17246569 -127.61077 0 184000 -127.61077 -127.61077 -0.018335623 -0.097031926 -0.019993439 0.062018496 -127.61077 0 184100 -127.61077 -127.61077 0.0074204966 0.0066824015 0.0064989773 0.0090801109 -127.61077 0 184200 -127.61077 -127.61077 0.00010895738 -0.00043314034 -0.00018056561 0.0009405781 -127.61077 0 184294 -127.61077 -127.61077 1.0785466e-05 9.878555e-06 1.4258105e-05 8.2197396e-06 -127.61077 0 Loop time of 3.34432 on 1 procs for 936 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.596952452 -127.610767645 -127.610767645 Force two-norm initial, final = 1.74458 4.6115e-08 Force max component initial, final = 1.69745 2.93606e-08 Final line search alpha, max atom move = 1 2.93606e-08 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5685 | 2.5685 | 2.5685 | 0.0 | 76.80 Neigh | 0.2618 | 0.2618 | 0.2618 | 0.0 | 7.83 Comm | 0.11809 | 0.11809 | 0.11809 | 0.0 | 3.53 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.03 Other | | 0.3946 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51796 ave 51796 max 51796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51796 Ave neighs/atom = 446.517 Neighbor list builds = 106 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 : 184294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184294 -127.50765 -127.50765 256.76694 -6.4927944 -3.2589061 780.05251 -127.50765 0 184300 -127.51576 -127.51576 -114.52642 -134.48085 -124.43319 -84.665231 -127.51576 0 184400 -127.51976 -127.51976 -54.509889 -52.598707 -55.443768 -55.48719 -127.51976 0 184500 -127.51979 -127.51979 -0.021485946 -0.098386967 0.15043763 -0.1165085 -127.51979 0 184600 -127.5198 -127.5198 0.059784839 0.066740948 0.3558583 -0.24324473 -127.5198 0 184700 -127.5198 -127.5198 -0.43793186 -0.22650421 -0.84435333 -0.24293804 -127.5198 0 184800 -127.5198 -127.5198 -0.15909118 0.0064042313 -0.24311361 -0.24056416 -127.5198 0 184900 -127.5198 -127.5198 -0.21277191 -0.12994592 -0.32090166 -0.18746815 -127.5198 0 185000 -127.5198 -127.5198 0.045080331 0.030408624 0.041741863 0.063090507 -127.5198 0 185100 -127.5198 -127.5198 0.011948556 0.0039246309 0.037953812 -0.0060327762 -127.5198 0 185200 -127.5198 -127.5198 0.0001065071 0.00012207268 4.2901831e-05 0.00015454679 -127.5198 0 185300 -127.5198 -127.5198 9.465684e-05 0.00021110851 4.8906233e-05 2.3955777e-05 -127.5198 0 185325 -127.5198 -127.5198 -7.8468054e-05 -3.7763714e-05 -0.00012099266 -7.6647792e-05 -127.5198 0 Loop time of 3.80888 on 1 procs for 1031 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.507654683 -127.519796448 -127.519796448 Force two-norm initial, final = 1.64905 3.0856e-07 Force max component initial, final = 1.60639 2.49295e-07 Final line search alpha, max atom move = 1 2.49295e-07 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9574 | 2.9574 | 2.9574 | 0.0 | 77.64 Neigh | 0.29163 | 0.29163 | 0.29163 | 0.0 | 7.66 Comm | 0.14031 | 0.14031 | 0.14031 | 0.0 | 3.68 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.03 Other | | 0.4181 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 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 : 185325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185325 -127.4292 -127.4292 229.10557 -21.179361 0.51269232 707.98339 -127.4292 0 185400 -127.43892 -127.43892 2.4983175 12.324368 35.659823 -40.489239 -127.43892 0 185500 -127.43914 -127.43914 -1.2223077 -1.9409829 0.1704889 -1.8964291 -127.43914 0 185600 -127.43914 -127.43914 0.92951517 0.38496877 0.82561369 1.577963 -127.43914 0 185700 -127.43914 -127.43914 -0.11766389 0.83973447 0.081286387 -1.2740125 -127.43914 0 185800 -127.43914 -127.43914 -0.42142503 -0.48472738 -0.14964495 -0.62990276 -127.43914 0 185900 -127.43914 -127.43914 0.041911196 -0.052867928 -0.12740334 0.30600485 -127.43914 0 186000 -127.43914 -127.43914 0.12223656 0.091889656 0.083701519 0.19111851 -127.43914 0 186100 -127.43914 -127.43914 -0.014188622 -0.13040779 0.16427475 -0.076432826 -127.43914 0 186200 -127.43914 -127.43914 -0.00035347224 -0.00041268693 0.00052038119 -0.001168111 -127.43914 0 186300 -127.43914 -127.43914 -5.9562123e-05 0.00013693897 -0.00010661564 -0.0002090097 -127.43914 0 186400 -127.43914 -127.43914 -7.0798278e-07 -1.7231687e-06 -2.6632982e-07 -1.3444985e-07 -127.43914 0 186500 -127.43914 -127.43914 -5.8208835e-09 -1.9807737e-09 -1.2943258e-08 -2.5386184e-09 -127.43914 0 186521 -127.43914 -127.43914 -2.8967711e-09 -3.5882254e-09 -1.9837537e-09 -3.1183344e-09 -127.43914 0 Loop time of 3.66953 on 1 procs for 1196 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 = -127.429197117 -127.439143893 -127.439143893 Force two-norm initial, final = 1.4967 1.14444e-11 Force max component initial, final = 1.45883 7.39835e-12 Final line search alpha, max atom move = 1 7.39835e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9196 | 2.9196 | 2.9196 | 0.0 | 79.56 Neigh | 0.32756 | 0.32756 | 0.32756 | 0.0 | 8.93 Comm | 0.1151 | 0.1151 | 0.1151 | 0.0 | 3.14 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.04 Other | | 0.3056 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186521 -127.36207 -127.36207 198.73313 -26.800126 3.7093596 619.29016 -127.36207 0 186600 -127.36959 -127.36959 -32.18402 -39.522957 -61.53288 4.503778 -127.36959 0 186700 -127.36969 -127.36969 0.97045726 -0.93157528 2.8930555 0.9498915 -127.36969 0 186800 -127.3697 -127.3697 0.28562587 0.5801633 -1.8083774 2.0850918 -127.3697 0 186900 -127.3697 -127.3697 0.006171972 0.01458207 -0.0067476014 0.010681447 -127.3697 0 187000 -127.3697 -127.3697 0.013302161 0.0052630699 0.025722473 0.0089209403 -127.3697 0 187040 -127.3697 -127.3697 0.0048884428 0.010024877 -0.012104592 0.016745044 -127.3697 0 Loop time of 1.89291 on 1 procs for 519 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.362069781 -127.369698155 -127.369698155 Force two-norm initial, final = 1.3097 6.89191e-05 Force max component initial, final = 1.27678 3.45226e-05 Final line search alpha, max atom move = 1 3.45226e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.412 | 1.412 | 1.412 | 0.0 | 74.59 Neigh | 0.23786 | 0.23786 | 0.23786 | 0.0 | 12.57 Comm | 0.050042 | 0.050042 | 0.050042 | 0.0 | 2.64 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.03 Other | | 0.1923 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51674 ave 51674 max 51674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51674 Ave neighs/atom = 445.466 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187040 -127.30575 -127.30575 163.68436 -34.274015 2.3829065 522.94419 -127.30575 0 187100 -127.31113 -127.31113 -3.8569542 -3.5668405 -3.0084251 -4.995597 -127.31113 0 187200 -127.31127 -127.31127 -0.48607873 -0.98094124 -0.64719143 0.16989648 -127.31127 0 187300 -127.31127 -127.31127 0.11477875 -0.076918729 -0.091532552 0.51278754 -127.31127 0 187400 -127.31127 -127.31127 0.65667273 1.539007 -0.17225101 0.60326217 -127.31127 0 187500 -127.31127 -127.31127 -0.028091135 -0.028154991 -0.03645363 -0.019664784 -127.31127 0 187600 -127.31127 -127.31127 -0.00036968955 -0.0011471448 -0.00079072167 0.0008287978 -127.31127 0 187700 -127.31127 -127.31127 0.0018760697 0.0016850951 0.002732852 0.0012102621 -127.31127 0 187800 -127.31127 -127.31127 -7.624345e-08 7.5414979e-07 -2.7156387e-07 -7.1131627e-07 -127.31127 0 187850 -127.31127 -127.31127 -3.9448529e-09 -5.0242556e-09 9.8026997e-09 -1.6613003e-08 -127.31127 0 Loop time of 2.5805 on 1 procs for 810 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 = -127.30574699 -127.311270967 -127.311270967 Force two-norm initial, final = 1.10736 4.41969e-11 Force max component initial, final = 1.07867 3.42675e-11 Final line search alpha, max atom move = 1 3.42675e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0241 | 2.0241 | 2.0241 | 0.0 | 78.44 Neigh | 0.22658 | 0.22658 | 0.22658 | 0.0 | 8.78 Comm | 0.072798 | 0.072798 | 0.072798 | 0.0 | 2.82 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.04 Other | | 0.2559 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51610 ave 51610 max 51610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51610 Ave neighs/atom = 444.914 Neighbor list builds = 105 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187850 -127.25973 -127.25973 133.58481 -32.494178 3.0502481 430.19835 -127.25973 0 187900 -127.26339 -127.26339 -10.088807 4.7273177 -22.332729 -12.66101 -127.26339 0 188000 -127.26351 -127.26351 1.3847352 -1.0871286 2.3585661 2.882768 -127.26351 0 188100 -127.26351 -127.26351 0.4086457 1.0138385 0.68812281 -0.47602423 -127.26351 0 188200 -127.26351 -127.26351 0.1335235 -0.40207812 0.78181113 0.020837485 -127.26351 0 188300 -127.26351 -127.26351 0.050273391 0.048761695 0.053957261 0.048101216 -127.26351 0 188370 -127.26351 -127.26351 0.0067490265 0.0050856441 0.0095286087 0.0056328268 -127.26351 0 Loop time of 1.82361 on 1 procs for 520 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.259729774 -127.263508936 -127.263508936 Force two-norm initial, final = 0.911557 2.81339e-05 Force max component initial, final = 0.887745 1.96692e-05 Final line search alpha, max atom move = 1 1.96692e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3389 | 1.3389 | 1.3389 | 0.0 | 73.42 Neigh | 0.23063 | 0.23063 | 0.23063 | 0.0 | 12.65 Comm | 0.064696 | 0.064696 | 0.064696 | 0.0 | 3.55 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.03 Other | | 0.1886 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51618 ave 51618 max 51618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51618 Ave neighs/atom = 444.983 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 : 188370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188370 -127.22347 -127.22347 104.96208 -28.904603 3.6083792 340.18246 -127.22347 0 188400 -127.22569 -127.22569 1.7700578 3.3527947 3.6476474 -1.6902685 -127.22569 0 188500 -127.22585 -127.22585 2.9536163 4.8455646 0.45347467 3.5618095 -127.22585 0 188600 -127.22586 -127.22586 -0.49369503 -0.80987278 -0.88689754 0.21568522 -127.22586 0 188700 -127.22586 -127.22586 0.17163337 -0.070051801 0.27571832 0.30923358 -127.22586 0 188800 -127.22586 -127.22586 0.050296077 0.19442438 -0.21210928 0.16857313 -127.22586 0 188900 -127.22586 -127.22586 0.019931801 0.13518647 -0.069612298 -0.0057787652 -127.22586 0 189000 -127.22586 -127.22586 0.00057703331 0.0044052331 -0.0054742199 0.0028000867 -127.22586 0 189100 -127.22586 -127.22586 0.0010343391 0.0011254923 0.001013639 0.00096388594 -127.22586 0 189200 -127.22586 -127.22586 1.4604943e-06 3.0253451e-05 -3.4343838e-05 8.4718699e-06 -127.22586 0 189300 -127.22586 -127.22586 8.539379e-09 1.6322687e-08 3.4456579e-09 5.8497921e-09 -127.22586 0 189400 -127.22586 -127.22586 2.0566088e-09 3.9081633e-09 -1.3942154e-09 3.6558785e-09 -127.22586 0 189418 -127.22586 -127.22586 -4.5621282e-09 -4.9276054e-09 -4.5100686e-09 -4.2487106e-09 -127.22586 0 Loop time of 3.61718 on 1 procs for 1048 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.223472609 -127.225863133 -127.225863133 Force two-norm initial, final = 0.721296 1.73932e-11 Force max component initial, final = 0.702241 1.01753e-11 Final line search alpha, max atom move = 1 1.01753e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.917 | 2.917 | 2.917 | 0.0 | 80.64 Neigh | 0.28049 | 0.28049 | 0.28049 | 0.0 | 7.75 Comm | 0.093012 | 0.093012 | 0.093012 | 0.0 | 2.57 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0080626 | 0.0080626 | 0.0080626 | 0.0 | 0.22 Other | | 0.3184 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51590 ave 51590 max 51590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51590 Ave neighs/atom = 444.741 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 : 189418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189418 -127.19654 -127.19654 77.276425 -22.129475 2.9373321 251.02142 -127.19654 0 189500 -127.19786 -127.19786 8.0911306 -0.62123193 10.313079 14.581545 -127.19786 0 189600 -127.19787 -127.19787 0.19495077 -0.57385796 1.1858912 -0.027180913 -127.19787 0 189700 -127.19787 -127.19787 -0.074056474 -0.070291876 0.14439951 -0.29627705 -127.19787 0 189800 -127.19787 -127.19787 -0.0038324694 -0.032982438 -0.024858553 0.046343583 -127.19787 0 189900 -127.19787 -127.19787 -0.00070466153 -0.0016655436 -0.00058279582 0.00013435481 -127.19787 0 190000 -127.19787 -127.19787 -3.9969391e-06 -5.7429003e-06 -5.17364e-06 -1.074277e-06 -127.19787 0 190100 -127.19787 -127.19787 5.4965392e-09 2.5752162e-08 -7.4875641e-09 -1.77498e-09 -127.19787 0 190135 -127.19787 -127.19787 -2.7841834e-08 -2.7163904e-08 -3.2467441e-08 -2.3894158e-08 -127.19787 0 Loop time of 2.3977 on 1 procs for 717 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 = -127.196537359 -127.197874198 -127.197874198 Force two-norm initial, final = 0.532534 1.00487e-10 Force max component initial, final = 0.518334 6.70552e-11 Final line search alpha, max atom move = 1 6.70552e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8678 | 1.8678 | 1.8678 | 0.0 | 77.90 Neigh | 0.19418 | 0.19418 | 0.19418 | 0.0 | 8.10 Comm | 0.12145 | 0.12145 | 0.12145 | 0.0 | 5.07 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.04 Other | | 0.2131 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 190135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190135 -127.17854 -127.17854 50.458976 -17.349352 0.843636 167.88264 -127.17854 0 190200 -127.17914 -127.17914 -11.925143 -10.901534 -14.019543 -10.854353 -127.17914 0 190300 -127.17915 -127.17915 1.8454686 0.84917905 2.9353285 1.7518981 -127.17915 0 190400 -127.17915 -127.17915 -0.0010288863 0.020382892 -0.027071556 0.0036020044 -127.17915 0 190500 -127.17915 -127.17915 9.5100126e-05 -4.6170146e-05 0.00060817874 -0.00027670822 -127.17915 0 190600 -127.17915 -127.17915 5.2692574e-05 8.4929953e-05 1.9504279e-05 5.364349e-05 -127.17915 0 190700 -127.17915 -127.17915 1.1739178e-06 7.9792101e-07 1.1404433e-06 1.583389e-06 -127.17915 0 190800 -127.17915 -127.17915 4.264482e-09 5.4912586e-09 -3.1079647e-09 1.0410152e-08 -127.17915 0 190826 -127.17915 -127.17915 3.2881983e-09 2.1004863e-09 7.1716095e-09 5.92499e-10 -127.17915 0 Loop time of 2.28128 on 1 procs for 691 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 = -127.178544842 -127.179146365 -127.179146365 Force two-norm initial, final = 0.35655 2.12144e-11 Force max component initial, final = 0.346737 1.48139e-11 Final line search alpha, max atom move = 1 1.48139e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8415 | 1.8415 | 1.8415 | 0.0 | 80.72 Neigh | 0.076901 | 0.076901 | 0.076901 | 0.0 | 3.37 Comm | 0.088503 | 0.088503 | 0.088503 | 0.0 | 3.88 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.04 Other | | 0.2732 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 190826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190826 -127.16921 -127.16921 26.339291 -6.3753781 -0.34053758 85.733789 -127.16921 0 190900 -127.16937 -127.16937 -0.089117821 -0.0056836827 0.17370429 -0.43537407 -127.16937 0 191000 -127.16937 -127.16937 0.11934712 0.32898656 0.075539034 -0.04648423 -127.16937 0 191100 -127.16937 -127.16937 -0.058000555 -0.0015714378 0.033711057 -0.20614128 -127.16937 0 191200 -127.16937 -127.16937 0.014459229 -0.081502619 0.011674397 0.11320591 -127.16937 0 191300 -127.16937 -127.16937 0.00076517658 -0.00081772754 -0.0066804835 0.0097937408 -127.16937 0 191400 -127.16937 -127.16937 -1.9675805e-05 0.00035676597 -0.00024957456 -0.00016621882 -127.16937 0 191424 -127.16937 -127.16937 -0.00040572527 -0.00025330764 -0.00047037447 -0.00049349369 -127.16937 0 Loop time of 1.95215 on 1 procs for 598 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 = -127.169208444 -127.16937138 -127.16937138 Force two-norm initial, final = 0.181748 1.53588e-06 Force max component initial, final = 0.177097 1.01939e-06 Final line search alpha, max atom move = 1 1.01939e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6002 | 1.6002 | 1.6002 | 0.0 | 81.97 Neigh | 0.08762 | 0.08762 | 0.08762 | 0.0 | 4.49 Comm | 0.070819 | 0.070819 | 0.070819 | 0.0 | 3.63 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.04 Other | | 0.1925 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 191424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191424 -127.16845 -127.16845 4.0798239 2.1075204 0.86723402 9.2647173 -127.16845 0 191500 -127.16845 -127.16845 -0.019072431 0.048337105 -0.03997031 -0.065584088 -127.16845 0 191600 -127.16845 -127.16845 0.0013122321 0.00098220038 0.0017367197 0.0012177763 -127.16845 0 191700 -127.16845 -127.16845 2.3339467e-05 4.7462181e-05 9.2030528e-05 -6.9474309e-05 -127.16845 0 191776 -127.16845 -127.16845 2.9367363e-08 4.7151168e-08 -5.0565199e-09 4.6007441e-08 -127.16845 0 Loop time of 1.08768 on 1 procs for 352 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 = -127.168446388 -127.168448167 -127.168448167 Force two-norm initial, final = 0.0200902 7.29728e-10 Force max component initial, final = 0.0191392 1.43644e-10 Final line search alpha, max atom move = 1 1.43644e-10 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95443 | 0.95443 | 0.95443 | 0.0 | 87.75 Neigh | 0.0086269 | 0.0086269 | 0.0086269 | 0.0 | 0.79 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 1.80 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.04 Other | | 0.1045 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 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 : 191776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191776 -127.17622 -127.17622 -20.00335 5.4858589 0.54225628 -66.038167 -127.17622 0 191800 -127.17631 -127.17631 -1.0763873 -3.4880642 -0.033932429 0.2928349 -127.17631 0 191900 -127.17633 -127.17633 -0.011388581 -0.049855514 0.023477328 -0.0077875576 -127.17633 0 192000 -127.17633 -127.17633 0.026953765 0.045173949 0.10014485 -0.064457509 -127.17633 0 192100 -127.17633 -127.17633 0.00017282525 0.00050408928 0.00020464822 -0.00019026174 -127.17633 0 192200 -127.17633 -127.17633 2.4690884e-06 5.622612e-06 -6.1840644e-07 2.4030596e-06 -127.17633 0 192300 -127.17633 -127.17633 1.4649827e-08 -4.0709608e-08 3.8269361e-08 4.6389728e-08 -127.17633 0 192400 -127.17633 -127.17633 1.1508267e-09 5.6876903e-10 1.199186e-09 1.6845251e-09 -127.17633 0 192418 -127.17633 -127.17633 2.2913267e-10 -2.2780071e-10 3.6291026e-11 8.789077e-10 -127.17633 0 Loop time of 2.23719 on 1 procs for 642 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.176224905 -127.176326718 -127.176326718 Force two-norm initial, final = 0.140164 2.45151e-12 Force max component initial, final = 0.136424 1.81568e-12 Final line search alpha, max atom move = 1 1.81568e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.733 | 1.733 | 1.733 | 0.0 | 77.47 Neigh | 0.081028 | 0.081028 | 0.081028 | 0.0 | 3.62 Comm | 0.10392 | 0.10392 | 0.10392 | 0.0 | 4.65 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.04 Other | | 0.3182 | | | 14.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 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 : 192418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192418 -127.19261 -127.19261 -43.61752 13.836785 -1.7649887 -142.92436 -127.19261 0 192500 -127.19306 -127.19306 0.40469476 5.0020946 -0.79817157 -2.9898387 -127.19306 0 192600 -127.19308 -127.19308 0.96697515 0.71682136 3.2628901 -1.078786 -127.19308 0 192700 -127.19308 -127.19308 0.072381277 0.25520911 -0.18953901 0.15147373 -127.19308 0 192800 -127.19308 -127.19308 -0.0012997145 -0.00089123745 0.0025634224 -0.0055713285 -127.19308 0 192900 -127.19308 -127.19308 -3.7694997e-05 -0.00014138065 0.00034431972 -0.00031602406 -127.19308 0 193000 -127.19308 -127.19308 -3.6951304e-08 7.474453e-08 2.1576771e-06 -2.3432755e-06 -127.19308 0 193100 -127.19308 -127.19308 -4.8075313e-10 -3.7156078e-09 2.9559719e-09 -6.8262353e-10 -127.19308 0 193110 -127.19308 -127.19308 -2.1117884e-10 5.6293475e-09 -1.0395778e-09 -5.2233062e-09 -127.19308 0 Loop time of 2.54909 on 1 procs for 692 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.192609717 -127.193076351 -127.193076351 Force two-norm initial, final = 0.303329 1.61139e-11 Force max component initial, final = 0.295241 1.1627e-11 Final line search alpha, max atom move = 1 1.1627e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8467 | 1.8467 | 1.8467 | 0.0 | 72.45 Neigh | 0.33109 | 0.33109 | 0.33109 | 0.0 | 12.99 Comm | 0.1098 | 0.1098 | 0.1098 | 0.0 | 4.31 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.03 Other | | 0.2604 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51468 ave 51468 max 51468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51468 Ave neighs/atom = 443.69 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193110 -127.21786 -127.21786 -67.54482 16.704965 -2.7100287 -216.6294 -127.21786 0 193200 -127.21893 -127.21893 -0.12964689 14.220325 14.206672 -28.815937 -127.21893 0 193300 -127.21895 -127.21895 -1.3389444 -1.7276639 -0.56751615 -1.7216532 -127.21895 0 193400 -127.21895 -127.21895 0.17275349 0.23651826 0.17192401 0.10981821 -127.21895 0 193500 -127.21895 -127.21895 -0.013350062 -0.03193176 -0.010716688 0.0025982633 -127.21895 0 193600 -127.21895 -127.21895 -0.00019844828 -0.00032405584 6.8758014e-05 -0.00034004702 -127.21895 0 193700 -127.21895 -127.21895 -3.7012956e-05 -9.9871128e-06 -5.6208277e-05 -4.4843478e-05 -127.21895 0 193800 -127.21895 -127.21895 -2.4983152e-05 -5.2015134e-05 -2.1224357e-05 -1.7099655e-06 -127.21895 0 193900 -127.21895 -127.21895 6.8941258e-08 3.6473487e-08 6.9425923e-08 1.0092436e-07 -127.21895 0 193999 -127.21895 -127.21895 2.7847524e-09 3.3390265e-09 3.735883e-09 1.2793476e-09 -127.21895 0 Loop time of 3.04608 on 1 procs for 889 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.217855253 -127.218951079 -127.218951079 Force two-norm initial, final = 0.459018 1.58679e-11 Force max component initial, final = 0.447435 7.71481e-12 Final line search alpha, max atom move = 1 7.71481e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3314 | 2.3314 | 2.3314 | 0.0 | 76.54 Neigh | 0.18474 | 0.18474 | 0.18474 | 0.0 | 6.06 Comm | 0.12319 | 0.12319 | 0.12319 | 0.0 | 4.04 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.04 Other | | 0.4053 | | | 13.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51550 ave 51550 max 51550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51550 Ave neighs/atom = 444.397 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 : 193999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193999 -127.2524 -127.2524 -87.521372 25.272707 -1.7276467 -286.10918 -127.2524 0 194000 -127.25249 -127.25249 40.298134 64.993747 54.576879 1.3237762 -127.25249 0 194100 -127.25435 -127.25435 -1.3119577 -0.2968392 -0.491989 -3.1470448 -127.25435 0 194200 -127.25437 -127.25437 -0.20910685 -0.56239633 0.12691068 -0.19183489 -127.25437 0 194300 -127.25437 -127.25437 0.48233457 0.52160929 -0.26650804 1.1919025 -127.25437 0 194400 -127.25437 -127.25437 -0.1040286 -0.080106214 0.19435301 -0.42633261 -127.25437 0 194500 -127.25437 -127.25437 -0.018895094 0.0083900111 -0.024632666 -0.040442625 -127.25437 0 194600 -127.25437 -127.25437 1.6256679e-05 1.6539125e-05 4.7703268e-05 -1.5472355e-05 -127.25437 0 194700 -127.25437 -127.25437 2.1542193e-06 5.4427783e-07 1.7529597e-06 4.1654203e-06 -127.25437 0 194794 -127.25437 -127.25437 -1.7773573e-11 -1.076384e-09 -8.6832465e-10 1.8913879e-09 -127.25437 0 Loop time of 2.66353 on 1 procs for 795 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 = -127.252400623 -127.254372806 -127.254372806 Force two-norm initial, final = 0.606979 1.26481e-11 Force max component initial, final = 0.590819 3.90573e-12 Final line search alpha, max atom move = 1 3.90573e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0932 | 2.0932 | 2.0932 | 0.0 | 78.59 Neigh | 0.14598 | 0.14598 | 0.14598 | 0.0 | 5.48 Comm | 0.071277 | 0.071277 | 0.071277 | 0.0 | 2.68 Output | 0.011425 | 0.011425 | 0.011425 | 0.0 | 0.43 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.04 Other | | 0.3406 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51596 ave 51596 max 51596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51596 Ave neighs/atom = 444.793 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194794 -127.29667 -127.29667 -112.56627 25.533779 -4.2100777 -359.02252 -127.29667 0 194800 -127.29877 -127.29877 7.8397987 22.144209 4.1530015 -2.7778147 -127.29877 0 194900 -127.29981 -127.29981 -0.55438587 -0.55643071 -0.56449623 -0.54223066 -127.29981 0 195000 -127.29982 -127.29982 -0.27627631 -0.24781019 -0.10224683 -0.4787719 -127.29982 0 195100 -127.29982 -127.29982 -0.3306654 -0.35341658 -0.1365385 -0.5020411 -127.29982 0 195200 -127.29982 -127.29982 0.0036886962 0.0055103162 0.024594147 -0.019038374 -127.29982 0 195300 -127.29982 -127.29982 0.024219438 0.039140511 0.021033309 0.012484495 -127.29982 0 195400 -127.29982 -127.29982 0.00015403807 -0.0013439388 0.00087345489 0.00093259811 -127.29982 0 195494 -127.29982 -127.29982 1.350138e-05 -6.1742759e-05 4.5147552e-06 9.7732142e-05 -127.29982 0 Loop time of 2.60839 on 1 procs for 700 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.296672707 -127.299822706 -127.299822706 Force two-norm initial, final = 0.760545 3.62633e-07 Force max component initial, final = 0.741185 2.01763e-07 Final line search alpha, max atom move = 1 2.01763e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0503 | 2.0503 | 2.0503 | 0.0 | 78.60 Neigh | 0.21978 | 0.21978 | 0.21978 | 0.0 | 8.43 Comm | 0.091577 | 0.091577 | 0.091577 | 0.0 | 3.51 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.03 Other | | 0.2456 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51628 ave 51628 max 51628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51628 Ave neighs/atom = 445.069 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195494 -127.35117 -127.35117 -136.13419 25.796808 -4.0647889 -430.13458 -127.35117 0 195500 -127.35424 -127.35424 12.38701 30.59741 14.832958 -8.2693365 -127.35424 0 195600 -127.35572 -127.35572 8.5128658 13.689082 4.011485 7.8380304 -127.35572 0 195700 -127.35578 -127.35578 0.92533401 0.97450669 1.444281 0.35721432 -127.35578 0 195800 -127.35578 -127.35578 -0.55552937 -0.41019115 -0.47695044 -0.77944651 -127.35578 0 195900 -127.35578 -127.35578 0.077879818 -0.083635449 0.10055851 0.2167164 -127.35578 0 196000 -127.35578 -127.35578 0.019431031 0.01128663 0.041995391 0.0050110718 -127.35578 0 196100 -127.35578 -127.35578 0.01191131 0.020071196 0.011926233 0.0037365012 -127.35578 0 196200 -127.35578 -127.35578 -0.00019687019 -0.00024261625 -0.00027322251 -7.4771795e-05 -127.35578 0 196300 -127.35578 -127.35578 -1.5685517e-09 9.0611488e-09 -1.4205799e-08 4.3899573e-10 -127.35578 0 Loop time of 2.66072 on 1 procs for 806 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 = -127.351173571 -127.355777026 -127.355777026 Force two-norm initial, final = 0.910432 1.96847e-10 Force max component initial, final = 0.887688 4.02582e-11 Final line search alpha, max atom move = 1 4.02582e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0026 | 2.0026 | 2.0026 | 0.0 | 75.26 Neigh | 0.28353 | 0.28353 | 0.28353 | 0.0 | 10.66 Comm | 0.11 | 0.11 | 0.11 | 0.0 | 4.13 Output | 0.005825 | 0.005825 | 0.005825 | 0.0 | 0.22 Modify | 0.0049748 | 0.0049748 | 0.0049748 | 0.0 | 0.19 Other | | 0.2538 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51731 ave 51731 max 51731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51731 Ave neighs/atom = 445.957 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196300 -127.41639 -127.41639 -159.05464 23.717024 -3.6242166 -497.25672 -127.41639 0 196400 -127.42258 -127.42258 -12.231731 -10.966639 -22.197363 -3.5311906 -127.42258 0 196500 -127.42268 -127.42268 -0.71927843 0.5513404 -1.3270559 -1.3821197 -127.42268 0 196600 -127.42268 -127.42268 -0.079655612 -0.059603452 0.18483335 -0.36419673 -127.42268 0 196700 -127.42268 -127.42268 -0.030887776 -0.055841165 0.012481782 -0.049303944 -127.42268 0 196800 -127.42268 -127.42268 -0.00068249268 -0.0016707092 0.00063012072 -0.0010068895 -127.42268 0 196900 -127.42268 -127.42268 -6.3437369e-05 -6.8562412e-05 -6.3894413e-05 -5.7855283e-05 -127.42268 0 197000 -127.42268 -127.42268 -1.4634656e-06 5.4412102e-06 5.8824874e-06 -1.5714094e-05 -127.42268 0 197088 -127.42268 -127.42268 6.8867383e-09 9.0748437e-09 5.7271904e-09 5.8581807e-09 -127.42268 0 Loop time of 3.28061 on 1 procs for 788 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.416389553 -127.422681339 -127.422681339 Force two-norm initial, final = 1.05189 3.52025e-11 Force max component initial, final = 1.02579 1.87104e-11 Final line search alpha, max atom move = 1 1.87104e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4646 | 2.4646 | 2.4646 | 0.0 | 75.13 Neigh | 0.29797 | 0.29797 | 0.29797 | 0.0 | 9.08 Comm | 0.10388 | 0.10388 | 0.10388 | 0.0 | 3.17 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.03 Other | | 0.413 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51739 ave 51739 max 51739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51739 Ave neighs/atom = 446.026 Neighbor list builds = 152 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 : 197088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197088 -127.49252 -127.49252 -180.62145 18.472771 -1.1866815 -559.15043 -127.49252 0 197100 -127.49913 -127.49913 -14.542711 -22.432789 -13.498746 -7.6965994 -127.49913 0 197200 -127.50067 -127.50067 -2.236597 -0.26715767 0.67253971 -7.1151729 -127.50067 0 197300 -127.5007 -127.5007 0.031331312 -0.17143686 0.23204946 0.033381335 -127.5007 0 197400 -127.5007 -127.5007 0.00022887678 0.0033090996 0.026924901 -0.02954737 -127.5007 0 197500 -127.5007 -127.5007 -0.0056805988 -0.0034753662 -0.0063545156 -0.0072119145 -127.5007 0 197600 -127.5007 -127.5007 -0.0012825988 -0.00049080158 -0.0019820807 -0.001374914 -127.5007 0 197700 -127.5007 -127.5007 -2.5614625e-07 -2.4058298e-06 2.6863326e-06 -1.0489416e-06 -127.5007 0 197800 -127.5007 -127.5007 -3.7870871e-08 -4.0983404e-07 -8.4581808e-07 1.1420395e-06 -127.5007 0 197864 -127.5007 -127.5007 -1.065118e-08 -7.6265142e-09 -1.4660453e-08 -9.6665728e-09 -127.5007 0 Loop time of 3.1886 on 1 procs for 776 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.492522601 -127.50070154 -127.50070154 Force two-norm initial, final = 1.18224 4.6316e-11 Force max component initial, final = 1.15292 3.02141e-11 Final line search alpha, max atom move = 1 3.02141e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3409 | 2.3409 | 2.3409 | 0.0 | 73.41 Neigh | 0.33788 | 0.33788 | 0.33788 | 0.0 | 10.60 Comm | 0.11624 | 0.11624 | 0.11624 | 0.0 | 3.65 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.03 Other | | 0.3923 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 Neighbor list builds = 148 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197864 -127.57936 -127.57936 -201.21826 7.7370318 0.98270409 -612.37451 -127.57936 0 197900 -127.5886 -127.5886 -0.73465029 -19.51881 7.3575258 9.9573334 -127.5886 0 198000 -127.58931 -127.58931 13.653363 20.026117 27.988903 -7.0549306 -127.58931 0 198100 -127.58937 -127.58937 -2.43098 -1.3296469 -3.1803845 -2.7829085 -127.58937 0 198200 -127.58937 -127.58937 0.080331204 0.51486406 -0.1446613 -0.12920915 -127.58937 0 198300 -127.58937 -127.58937 0.0048025748 6.5535725e-05 0.014944943 -0.00060275384 -127.58937 0 198400 -127.58937 -127.58937 6.0905863e-05 0.00023238102 7.0660391e-05 -0.00012032382 -127.58937 0 198500 -127.58937 -127.58937 3.9025625e-05 2.9689543e-05 6.8533458e-05 1.8853873e-05 -127.58937 0 198600 -127.58937 -127.58937 6.596514e-07 6.2411042e-07 7.2616943e-07 6.2867437e-07 -127.58937 0 198700 -127.58937 -127.58937 7.5499249e-09 2.3141818e-08 -1.5631067e-09 1.0710632e-09 -127.58937 0 198728 -127.58937 -127.58937 1.8782695e-09 4.3229497e-09 3.3829056e-09 -2.0710469e-09 -127.58937 0 Loop time of 3.11478 on 1 procs for 864 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.579362629 -127.58936933 -127.58936933 Force two-norm initial, final = 1.29435 1.45352e-11 Force max component initial, final = 1.26198 8.90275e-12 Final line search alpha, max atom move = 1 8.90275e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4938 | 2.4938 | 2.4938 | 0.0 | 80.06 Neigh | 0.26154 | 0.26154 | 0.26154 | 0.0 | 8.40 Comm | 0.091869 | 0.091869 | 0.091869 | 0.0 | 2.95 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.03 Other | | 0.2663 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51758 ave 51758 max 51758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51758 Ave neighs/atom = 446.19 Neighbor list builds = 139 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 : 198728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198728 -127.67517 -127.67517 -218.08978 -8.462444 4.9707446 -650.77763 -127.67517 0 198800 -127.68645 -127.68645 -42.739717 -52.708006 -43.592783 -31.918362 -127.68645 0 198900 -127.68672 -127.68672 -0.83272559 4.0592903 -2.1814 -4.376067 -127.68672 0 199000 -127.68673 -127.68673 0.70934094 2.0216299 0.97771548 -0.87132252 -127.68673 0 199100 -127.68673 -127.68673 0.17071037 -0.20297877 2.2583285 -1.5432186 -127.68673 0 199200 -127.68673 -127.68673 0.052248721 0.095642757 0.029739793 0.031363611 -127.68673 0 199300 -127.68673 -127.68673 -0.0085756142 -0.010136078 0.0063449119 -0.021935676 -127.68673 0 199400 -127.68673 -127.68673 0.0010785842 0.0056413265 -0.0038425364 0.0014369624 -127.68673 0 199500 -127.68673 -127.68673 -3.1573744e-06 -1.6894284e-05 -3.9498317e-05 4.6920478e-05 -127.68673 0 199600 -127.68673 -127.68673 -3.9998531e-09 3.8823863e-09 -6.095195e-09 -9.7867506e-09 -127.68673 0 199700 -127.68673 -127.68673 -3.2654742e-09 -6.2491908e-09 -3.4438765e-09 -1.0335534e-10 -127.68673 0 199763 -127.68673 -127.68673 -2.1921756e-10 -1.1809074e-09 6.1411674e-10 -9.0862078e-11 -127.68673 0 Loop time of 3.5609 on 1 procs for 1035 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 = -127.675165912 -127.686729781 -127.686729781 Force two-norm initial, final = 1.37563 3.25006e-12 Force max component initial, final = 1.34035 2.43044e-12 Final line search alpha, max atom move = 1 2.43044e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7702 | 2.7702 | 2.7702 | 0.0 | 77.80 Neigh | 0.28027 | 0.28027 | 0.28027 | 0.0 | 7.87 Comm | 0.21028 | 0.21028 | 0.21028 | 0.0 | 5.91 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.04 Other | | 0.2986 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51774 ave 51774 max 51774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51774 Ave neighs/atom = 446.328 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199763 -127.77654 -127.77654 -223.18151 -31.433709 18.419368 -656.53019 -127.77654 0 199800 -127.78773 -127.78773 27.46021 28.752822 8.5105146 45.117293 -127.78773 0 199900 -127.78856 -127.78856 -9.1593837 -10.115612 3.5854983 -20.948037 -127.78856 0 200000 -127.78861 -127.78861 1.1645637 0.37864046 1.8649228 1.2501278 -127.78861 0 200100 -127.78861 -127.78861 0.33550255 0.92383112 0.6779994 -0.59532288 -127.78861 0 200200 -127.78861 -127.78861 0.76536497 0.3987224 0.37079832 1.5265742 -127.78861 0 200300 -127.78861 -127.78861 -0.0019298899 -0.021266549 -0.0051647279 0.020641608 -127.78861 0 200400 -127.78861 -127.78861 -0.037392865 -0.044512207 -0.059838156 -0.0078282322 -127.78861 0 200500 -127.78861 -127.78861 0.0014897665 -0.0051631904 0.0083393369 0.0012931529 -127.78861 0 200585 -127.78861 -127.78861 -4.9532484e-05 -5.2307285e-05 -4.560293e-05 -5.0687237e-05 -127.78861 0 Loop time of 3.02216 on 1 procs for 822 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 = -127.776537893 -127.788614031 -127.788614031 Force two-norm initial, final = 1.39037 1.96109e-07 Force max component initial, final = 1.35137 1.0759e-07 Final line search alpha, max atom move = 1 1.0759e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.204 | 2.204 | 2.204 | 0.0 | 72.93 Neigh | 0.45698 | 0.45698 | 0.45698 | 0.0 | 15.12 Comm | 0.10498 | 0.10498 | 0.10498 | 0.0 | 3.47 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.03 Other | | 0.255 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 Neighbor list builds = 178 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200585 -127.87652 -127.87652 -217.30254 -59.500816 32.975505 -625.3823 -127.87652 0 200600 -127.88534 -127.88534 -29.03697 -4.0660533 -0.10266313 -82.942193 -127.88534 0 200700 -127.88746 -127.88746 -16.985616 -8.5692335 -29.119041 -13.268575 -127.88746 0 200800 -127.88756 -127.88756 1.6573437 5.4030813 -1.7406711 1.3096209 -127.88756 0 200900 -127.88757 -127.88757 0.13517034 0.17079212 0.63696514 -0.40224626 -127.88757 0 201000 -127.88757 -127.88757 0.0033436964 0.015495528 -0.0038106375 -0.0016538013 -127.88757 0 201100 -127.88757 -127.88757 0.030940524 0.053860976 -0.017352723 0.056313319 -127.88757 0 201200 -127.88757 -127.88757 0.0011019635 0.0052394517 0.00075126461 -0.0026848259 -127.88757 0 201300 -127.88757 -127.88757 0.00050288211 0.0003075348 0.00071157624 0.00048953528 -127.88757 0 201400 -127.88757 -127.88757 -6.8308393e-07 -8.3481016e-07 -1.0118687e-06 -2.025729e-07 -127.88757 0 201459 -127.88757 -127.88757 5.7052414e-09 1.5102424e-09 5.0928573e-09 1.0512624e-08 -127.88757 0 Loop time of 3.40891 on 1 procs for 874 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.876517211 -127.887569204 -127.887569204 Force two-norm initial, final = 1.33001 8.34532e-11 Force max component initial, final = 1.28648 2.16279e-11 Final line search alpha, max atom move = 1 2.16279e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7537 | 2.7537 | 2.7537 | 0.0 | 80.78 Neigh | 0.2271 | 0.2271 | 0.2271 | 0.0 | 6.66 Comm | 0.14419 | 0.14419 | 0.14419 | 0.0 | 4.23 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.03 Other | | 0.2825 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51786 ave 51786 max 51786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51786 Ave neighs/atom = 446.431 Neighbor list builds = 190 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201459 -127.96477 -127.96477 -188.51928 -91.194533 56.931032 -531.29435 -127.96477 0 201500 -127.97228 -127.97228 -39.357721 -64.012292 -49.888176 -4.1726944 -127.97228 0 201600 -127.97274 -127.97274 4.8695244 10.407212 -13.290075 17.491437 -127.97274 0 201700 -127.97278 -127.97278 0.18195303 -0.6298124 1.2603193 -0.084647823 -127.97278 0 201800 -127.97278 -127.97278 0.049632559 0.1102325 -0.32390056 0.36256573 -127.97278 0 201900 -127.97278 -127.97278 0.028417369 0.032603792 0.030154297 0.022494018 -127.97278 0 202000 -127.97278 -127.97278 0.00013097084 -0.00070630109 -0.00064242188 0.0017416355 -127.97278 0 202100 -127.97278 -127.97278 -1.4986712e-05 -4.4407176e-05 2.4811161e-05 -2.5364122e-05 -127.97278 0 202200 -127.97278 -127.97278 -1.2218592e-07 1.5610103e-06 3.4231345e-06 -5.3507025e-06 -127.97278 0 202256 -127.97278 -127.97278 -1.5460878e-09 -2.0628279e-09 -1.5220601e-09 -1.0533753e-09 -127.97278 0 Loop time of 3.23315 on 1 procs for 797 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.964767644 -127.972779174 -127.972779174 Force two-norm initial, final = 1.14568 6.82521e-12 Force max component initial, final = 1.09233 4.23906e-12 Final line search alpha, max atom move = 1 4.23906e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4736 | 2.4736 | 2.4736 | 0.0 | 76.51 Neigh | 0.32596 | 0.32596 | 0.32596 | 0.0 | 10.08 Comm | 0.14443 | 0.14443 | 0.14443 | 0.0 | 4.47 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.03 Other | | 0.2879 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202256 -128.0282 -128.0282 -135.85619 -122.47655 88.032243 -373.12427 -128.0282 0 202300 -128.0319 -128.0319 -18.423019 -49.127474 -14.20974 8.0681569 -128.0319 0 202400 -128.03211 -128.03211 -0.67566601 0.72413274 1.5023193 -4.2534501 -128.03211 0 202500 -128.03212 -128.03212 -0.37609194 0.10188963 1.02485 -2.2550154 -128.03212 0 202600 -128.03212 -128.03212 0.56487761 0.24772211 1.1836659 0.26324484 -128.03212 0 202700 -128.03212 -128.03212 -0.023540016 -0.058124975 0.0024675448 -0.014962618 -128.03212 0 202800 -128.03212 -128.03212 -0.013544646 -0.014398493 -0.0061736191 -0.020061825 -128.03212 0 202900 -128.03212 -128.03212 -0.012337256 -0.023046428 -0.016513213 0.0025478735 -128.03212 0 203000 -128.03212 -128.03212 -0.00027993721 -0.00033201587 -0.00039994765 -0.00010784812 -128.03212 0 203100 -128.03212 -128.03212 -8.0171028e-07 -2.5455635e-06 -4.7973663e-06 4.937799e-06 -128.03212 0 203200 -128.03212 -128.03212 -1.0027452e-07 -6.1108728e-08 -1.1771079e-07 -1.2200403e-07 -128.03212 0 203244 -128.03212 -128.03212 5.5363443e-10 8.8632457e-10 1.1056024e-11 7.635227e-10 -128.03212 0 Loop time of 3.46782 on 1 procs for 988 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.028202202 -128.032117019 -128.032117019 Force two-norm initial, final = 0.848235 4.6058e-12 Force max component initial, final = 0.766789 1.821e-12 Final line search alpha, max atom move = 1 1.821e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6375 | 2.6375 | 2.6375 | 0.0 | 76.06 Neigh | 0.24611 | 0.24611 | 0.24611 | 0.0 | 7.10 Comm | 0.11263 | 0.11263 | 0.11263 | 0.0 | 3.25 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.04 Other | | 0.4701 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 120 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 : 203244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203244 -128.05699 -128.05699 -62.133908 -145.4697 122.57992 -163.51194 -128.05699 0 203300 -128.05772 -128.05772 -6.2964485 6.5425648 -23.814215 -1.6176951 -128.05772 0 203400 -128.05776 -128.05776 -1.2292218 -0.83082897 0.48255006 -3.3393866 -128.05776 0 203500 -128.05776 -128.05776 -0.87646574 -1.6476655 -0.92430026 -0.057431447 -128.05776 0 203600 -128.05776 -128.05776 0.38006266 0.66624449 0.064301976 0.40964152 -128.05776 0 203700 -128.05776 -128.05776 -0.009925522 -0.0070036077 -0.017732154 -0.0050408046 -128.05776 0 203800 -128.05776 -128.05776 -0.0030585942 -0.0013111254 -0.0042816137 -0.0035830435 -128.05776 0 203900 -128.05776 -128.05776 -0.0013765865 -0.0032904962 0.0010284302 -0.0018676936 -128.05776 0 203954 -128.05776 -128.05776 -0.00096313801 0.00083155165 0.00082547868 -0.0045464444 -128.05776 0 Loop time of 2.4257 on 1 procs for 710 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.056994578 -128.057758274 -128.057758274 Force two-norm initial, final = 0.521945 9.70497e-06 Force max component initial, final = 0.33592 9.34054e-06 Final line search alpha, max atom move = 1 9.34054e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8861 | 1.8861 | 1.8861 | 0.0 | 77.75 Neigh | 0.17548 | 0.17548 | 0.17548 | 0.0 | 7.23 Comm | 0.097533 | 0.097533 | 0.097533 | 0.0 | 4.02 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.04 Other | | 0.2656 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 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 : 203954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203954 -128.05015 -128.05015 17.552664 -148.35513 147.5381 53.47502 -128.05015 0 204000 -128.05029 -128.05029 -0.44545871 -0.606826 -0.39081118 -0.33873894 -128.05029 0 204100 -128.0503 -128.0503 -0.040148516 -0.22902697 -0.10110439 0.20968581 -128.0503 0 204200 -128.0503 -128.0503 -0.022525681 0.032777489 0.026710195 -0.12706473 -128.0503 0 204300 -128.0503 -128.0503 -0.019744519 -0.069052393 -0.097925906 0.10774474 -128.0503 0 204400 -128.0503 -128.0503 0.0098603296 0.0093462679 0.016740588 0.0034941326 -128.0503 0 204500 -128.0503 -128.0503 0.00084967234 0.0030206259 0.00071261405 -0.0011842229 -128.0503 0 204600 -128.0503 -128.0503 3.2104171e-05 -3.8172462e-05 0.00012912347 5.3615014e-06 -128.0503 0 204700 -128.0503 -128.0503 -4.8064173e-08 8.2558413e-07 7.704055e-07 -1.7401821e-06 -128.0503 0 204754 -128.0503 -128.0503 -9.422426e-09 -9.797831e-09 -1.1148375e-08 -7.3210722e-09 -128.0503 0 Loop time of 2.57473 on 1 procs for 800 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 = -128.05015221 -128.050295396 -128.050295396 Force two-norm initial, final = 0.444434 3.7386e-11 Force max component initial, final = 0.304742 2.2896e-11 Final line search alpha, max atom move = 1 2.2896e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0587 | 2.0587 | 2.0587 | 0.0 | 79.96 Neigh | 0.13042 | 0.13042 | 0.13042 | 0.0 | 5.07 Comm | 0.10175 | 0.10175 | 0.10175 | 0.0 | 3.95 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.04 Other | | 0.2827 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 204754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204754 -128.01031 -128.01031 99.087416 20.915465 10.610867 265.73592 -128.01031 0 204800 -128.01196 -128.01196 27.537722 24.566524 31.284577 26.762063 -128.01196 0 204900 -128.01203 -128.01203 0.84013044 1.7035458 -1.1937445 2.01059 -128.01203 0 205000 -128.01203 -128.01203 0.08819947 0.093091352 -0.20386531 0.37537237 -128.01203 0 205100 -128.01203 -128.01203 0.18143501 0.25439877 -0.0082231671 0.29812942 -128.01203 0 205200 -128.01203 -128.01203 0.030094265 0.023439003 -0.081110711 0.14795451 -128.01203 0 205300 -128.01203 -128.01203 -0.0058694555 -0.010951389 -0.023409206 0.016752229 -128.01203 0 205346 -128.01203 -128.01203 -0.012273406 -0.0029591098 -0.0048213601 -0.029039749 -128.01203 0 Loop time of 2.14332 on 1 procs for 592 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.010312551 -128.012029183 -128.012029183 Force two-norm initial, final = 0.564269 7.23073e-05 Force max component initial, final = 0.545877 5.96506e-05 Final line search alpha, max atom move = 1 5.96506e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7974 | 1.7974 | 1.7974 | 0.0 | 83.86 Neigh | 0.13517 | 0.13517 | 0.13517 | 0.0 | 6.31 Comm | 0.053188 | 0.053188 | 0.053188 | 0.0 | 2.48 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.03 Other | | 0.1567 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 205346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205346 -127.97138 -127.97138 94.820857 -127.81098 141.03316 271.24039 -127.97138 0 205400 -127.97318 -127.97318 2.3709218 10.627872 -6.4639912 2.9488842 -127.97318 0 205500 -127.97324 -127.97324 0.17218571 -0.52826867 -0.071260868 1.1160867 -127.97324 0 205600 -127.97324 -127.97324 -0.084243494 -0.15035928 -0.097539505 -0.0048316967 -127.97324 0 205700 -127.97324 -127.97324 -0.36912005 -0.27699381 -0.38866636 -0.44169997 -127.97324 0 205800 -127.97324 -127.97324 0.00020705072 0.00049855154 0.00077175164 -0.00064915101 -127.97324 0 205867 -127.97324 -127.97324 -3.3780568e-05 9.7049232e-06 -0.00029236205 0.00018131542 -127.97324 0 Loop time of 1.84212 on 1 procs for 521 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 = -127.971375688 -127.9732431 -127.9732431 Force two-norm initial, final = 0.694898 9.97542e-07 Force max component initial, final = 0.557295 6.00713e-07 Final line search alpha, max atom move = 1 6.00713e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4491 | 1.4491 | 1.4491 | 0.0 | 78.67 Neigh | 0.17779 | 0.17779 | 0.17779 | 0.0 | 9.65 Comm | 0.061427 | 0.061427 | 0.061427 | 0.0 | 3.33 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.03 Other | | 0.1531 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 205867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205867 -127.92118 -127.92118 127.45849 -109.6535 136.06517 355.96381 -127.92118 0 205900 -127.92397 -127.92397 -3.7790346 -3.8372368 -5.6305989 -1.8692682 -127.92397 0 206000 -127.92417 -127.92417 0.37453922 0.53042474 0.72834472 -0.1351518 -127.92417 0 206100 -127.92417 -127.92417 -0.097228939 0.10462897 -0.15552715 -0.24078863 -127.92417 0 206200 -127.92417 -127.92417 -0.096551453 -0.13381705 -0.20039681 0.044559501 -127.92417 0 206300 -127.92417 -127.92417 -0.012376469 -0.015212809 -0.046983975 0.025067378 -127.92417 0 206400 -127.92417 -127.92417 0.0064538831 0.006256006 0.0053140286 0.0077916146 -127.92417 0 206500 -127.92417 -127.92417 -4.6255574e-05 -0.00043301974 -0.00021383117 0.00050808418 -127.92417 0 206600 -127.92417 -127.92417 -6.4797746e-07 -0.00014442078 -3.2461189e-06 0.00014572296 -127.92417 0 206700 -127.92417 -127.92417 -2.1780869e-09 -1.2907687e-09 -2.4271552e-09 -2.8163369e-09 -127.92417 0 206721 -127.92417 -127.92417 -5.3962775e-09 -5.6415261e-09 -7.9918721e-09 -2.5554344e-09 -127.92417 0 Loop time of 3.19248 on 1 procs for 854 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.92118313 -127.924173373 -127.924173373 Force two-norm initial, final = 0.83417 2.09444e-11 Force max component initial, final = 0.731512 1.64259e-11 Final line search alpha, max atom move = 1 1.64259e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4835 | 2.4835 | 2.4835 | 0.0 | 77.79 Neigh | 0.24884 | 0.24884 | 0.24884 | 0.0 | 7.79 Comm | 0.13405 | 0.13405 | 0.13405 | 0.0 | 4.20 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.03 Other | | 0.3249 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 Neighbor list builds = 95 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206721 -127.87061 -127.87061 130.53475 -94.444971 120.75235 365.29687 -127.87061 0 206800 -127.87367 -127.87367 8.2223907 29.382902 -1.3328909 -3.3828384 -127.87367 0 206900 -127.87376 -127.87376 -0.35290813 -1.8056964 2.0859549 -1.3389829 -127.87376 0 207000 -127.87376 -127.87376 0.29502715 0.21658143 0.17782564 0.49067439 -127.87376 0 207100 -127.87376 -127.87376 0.14682635 0.13784146 0.34215224 -0.039514645 -127.87376 0 207200 -127.87376 -127.87376 0.041011835 0.10270945 -0.078735992 0.099062044 -127.87376 0 207300 -127.87376 -127.87376 0.0215922 0.028097879 -0.004083292 0.040762013 -127.87376 0 207400 -127.87376 -127.87376 0.028139382 0.0063310524 0.098905526 -0.020818434 -127.87376 0 207500 -127.87376 -127.87376 0.00028948334 0.00096390817 0.00092279245 -0.0010182506 -127.87376 0 207600 -127.87376 -127.87376 4.080259e-06 7.3418437e-06 -3.0134442e-06 7.9123773e-06 -127.87376 0 207634 -127.87376 -127.87376 6.6254645e-06 -0.0001732074 0.00024685622 -5.3772424e-05 -127.87376 0 Loop time of 2.75076 on 1 procs for 913 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 = -127.870612125 -127.873760183 -127.873760183 Force two-norm initial, final = 0.834801 6.3479e-07 Force max component initial, final = 0.750891 5.07528e-07 Final line search alpha, max atom move = 1 5.07528e-07 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1196 | 2.1196 | 2.1196 | 0.0 | 77.05 Neigh | 0.19477 | 0.19477 | 0.19477 | 0.0 | 7.08 Comm | 0.15985 | 0.15985 | 0.15985 | 0.0 | 5.81 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.04 Other | | 0.2753 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 207634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207634 -127.82523 -127.82523 119.09243 -77.405872 99.924947 334.75822 -127.82523 0 207700 -127.82778 -127.82778 -1.751946 -0.82033197 -1.5812307 -2.8542754 -127.82778 0 207800 -127.82784 -127.82784 0.30921301 -0.19754742 0.12911788 0.99606857 -127.82784 0 207900 -127.82784 -127.82784 0.12055355 0.029948017 0.015146012 0.31656662 -127.82784 0 208000 -127.82784 -127.82784 -0.0011609335 -0.011006682 -0.0071360425 0.014659924 -127.82784 0 208100 -127.82784 -127.82784 0.010150651 0.013509317 0.0079700613 0.0089725731 -127.82784 0 208200 -127.82784 -127.82784 -0.00032319978 0.006826261 -0.0049610915 -0.0028347689 -127.82784 0 208300 -127.82784 -127.82784 -2.9667642e-05 7.9470307e-05 -9.3888372e-05 -7.4584859e-05 -127.82784 0 208400 -127.82784 -127.82784 4.0482543e-10 6.9240489e-09 -7.654219e-09 1.9446465e-09 -127.82784 0 208476 -127.82784 -127.82784 6.1940394e-09 1.0823822e-08 1.4668671e-09 6.2914288e-09 -127.82784 0 Loop time of 2.75648 on 1 procs for 842 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 = -127.825232709 -127.827837111 -127.827837111 Force two-norm initial, final = 0.754469 2.63386e-11 Force max component initial, final = 0.688308 2.22631e-11 Final line search alpha, max atom move = 1 2.22631e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2722 | 2.2722 | 2.2722 | 0.0 | 82.43 Neigh | 0.15046 | 0.15046 | 0.15046 | 0.0 | 5.46 Comm | 0.091939 | 0.091939 | 0.091939 | 0.0 | 3.34 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.04 Other | | 0.2406 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 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 : 208476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208476 -127.78798 -127.78798 100.22001 -58.110783 78.838975 279.93183 -127.78798 0 208500 -127.78957 -127.78957 -15.345905 -44.458322 -43.074267 41.494873 -127.78957 0 208600 -127.78978 -127.78978 -1.5944736 -1.8845381 -1.1425916 -1.756291 -127.78978 0 208700 -127.78978 -127.78978 -0.39724681 0.21140289 -0.38515205 -1.0179913 -127.78978 0 208800 -127.78978 -127.78978 0.47117531 0.70247772 0.43759408 0.27345414 -127.78978 0 208900 -127.78978 -127.78978 -0.090549877 -0.088371753 -0.12283903 -0.060438849 -127.78978 0 209000 -127.78978 -127.78978 -0.084591846 -0.066741331 -0.11997604 -0.067058165 -127.78978 0 209100 -127.78978 -127.78978 -0.047314258 -0.013045481 -0.078737124 -0.050160169 -127.78978 0 209200 -127.78978 -127.78978 -0.15541227 -0.15875055 -0.12946009 -0.17802615 -127.78978 0 209300 -127.78978 -127.78978 0.0025325959 0.0073965391 -0.0016187794 0.001820028 -127.78978 0 209329 -127.78978 -127.78978 0.014171124 -0.0046577449 0.038378297 0.0087928188 -127.78978 0 Loop time of 2.92715 on 1 procs for 853 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 = -127.787980344 -127.78978348 -127.78978348 Force two-norm initial, final = 0.625313 8.27494e-05 Force max component initial, final = 0.575725 7.89457e-05 Final line search alpha, max atom move = 1 7.89457e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3195 | 2.3195 | 2.3195 | 0.0 | 79.24 Neigh | 0.14712 | 0.14712 | 0.14712 | 0.0 | 5.03 Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 4.07 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.04 Other | | 0.34 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 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 : 209329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209329 -127.76052 -127.76052 74.690581 -40.159776 56.710812 207.52071 -127.76052 0 209400 -127.76151 -127.76151 0.98308761 1.162249 1.2764562 0.51055753 -127.76151 0 209500 -127.76153 -127.76153 0.024858985 0.036881246 -0.088581611 0.12627732 -127.76153 0 209600 -127.76153 -127.76153 0.073188699 0.17355522 -0.047914946 0.093925819 -127.76153 0 209700 -127.76153 -127.76153 -0.073219501 -0.065670441 -0.082878972 -0.07110909 -127.76153 0 209800 -127.76153 -127.76153 -0.00072620801 0.00023909172 -0.0043326226 0.0019149069 -127.76153 0 209815 -127.76153 -127.76153 0.00011489486 9.1723333e-05 2.2793979e-05 0.00023016728 -127.76153 0 Loop time of 1.80443 on 1 procs for 486 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.760524564 -127.761526274 -127.761526274 Force two-norm initial, final = 0.461559 1.56573e-06 Force max component initial, final = 0.426894 4.73472e-07 Final line search alpha, max atom move = 1 4.73472e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3702 | 1.3702 | 1.3702 | 0.0 | 75.94 Neigh | 0.17499 | 0.17499 | 0.17499 | 0.0 | 9.70 Comm | 0.096103 | 0.096103 | 0.096103 | 0.0 | 5.33 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.03 Other | | 0.1624 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51799 ave 51799 max 51799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51799 Ave neighs/atom = 446.543 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 : 209815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209815 -127.74352 -127.74352 43.389061 -26.568469 30.744903 125.99075 -127.74352 0 209900 -127.7439 -127.7439 -1.595083 -1.9907715 -1.5556173 -1.2388601 -127.7439 0 210000 -127.7439 -127.7439 -0.39003574 -0.47536731 -0.5126542 -0.18208571 -127.7439 0 210100 -127.74391 -127.74391 -0.23962323 -0.4820195 0.25108337 -0.48793356 -127.74391 0 210200 -127.74391 -127.74391 0.0059177157 0.026030869 -0.011013704 0.0027359816 -127.74391 0 210300 -127.74391 -127.74391 0.046883583 0.021843083 0.038678766 0.0801289 -127.74391 0 210400 -127.74391 -127.74391 0.0032592378 0.0059064508 -0.00089657205 0.0047678347 -127.74391 0 210500 -127.74391 -127.74391 7.8419755e-05 0.0002275931 0.00012431579 -0.00011664963 -127.74391 0 210600 -127.74391 -127.74391 2.5228592e-08 5.2969065e-08 5.0415045e-09 1.7675207e-08 -127.74391 0 210649 -127.74391 -127.74391 1.6613731e-09 1.7884298e-09 1.8037993e-09 1.3918902e-09 -127.74391 0 Loop time of 2.63622 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 = -127.743519525 -127.743905311 -127.743905311 Force two-norm initial, final = 0.279513 8.02444e-12 Force max component initial, final = 0.259221 3.71158e-12 Final line search alpha, max atom move = 1 3.71158e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1834 | 2.1834 | 2.1834 | 0.0 | 82.82 Neigh | 0.1223 | 0.1223 | 0.1223 | 0.0 | 4.64 Comm | 0.11137 | 0.11137 | 0.11137 | 0.0 | 4.22 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.04 Other | | 0.218 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51852 ave 51852 max 51852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51852 Ave neighs/atom = 447 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 : 210649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210649 -127.7373 -127.7373 15.424271 -9.5092388 10.025008 45.757044 -127.7373 0 210700 -127.73735 -127.73735 0.39541608 0.34221655 0.27316324 0.57086845 -127.73735 0 210800 -127.73736 -127.73736 -0.045332777 -0.045952597 0.064138204 -0.15418394 -127.73736 0 210900 -127.73736 -127.73736 -0.060453485 -0.03221456 -0.040819454 -0.10832644 -127.73736 0 211000 -127.73736 -127.73736 -0.0059696045 -0.0062004198 -0.0073961826 -0.004312211 -127.73736 0 211100 -127.73736 -127.73736 -0.00022220886 -0.00036495067 -0.00027887002 -2.2805897e-05 -127.73736 0 211200 -127.73736 -127.73736 5.1300683e-07 4.5248569e-07 7.4615317e-07 3.4038164e-07 -127.73736 0 211281 -127.73736 -127.73736 2.0005844e-08 1.321971e-08 2.7553166e-08 1.9244656e-08 -127.73736 0 Loop time of 2.04158 on 1 procs for 632 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 = -127.73730284 -127.737356476 -127.737356476 Force two-norm initial, final = 0.101108 7.56962e-11 Force max component initial, final = 0.094153 5.66973e-11 Final line search alpha, max atom move = 1 5.66973e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6607 | 1.6607 | 1.6607 | 0.0 | 81.34 Neigh | 0.062293 | 0.062293 | 0.062293 | 0.0 | 3.05 Comm | 0.097212 | 0.097212 | 0.097212 | 0.0 | 4.76 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.04 Other | | 0.2205 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51902 ave 51902 max 51902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51902 Ave neighs/atom = 447.431 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211281 -127.74189 -127.74189 -10.178136 5.3779852 -4.8158452 -31.096547 -127.74189 0 211300 -127.74191 -127.74191 -2.5576242 -2.7729332 2.0579044 -6.9578437 -127.74191 0 211400 -127.74191 -127.74191 0.0029798672 0.012548225 0.016802646 -0.020411269 -127.74191 0 211500 -127.74191 -127.74191 0.0022370862 -0.017704107 0.015902317 0.0085130485 -127.74191 0 211600 -127.74191 -127.74191 0.00083465772 -0.00020999891 0.0017692444 0.00094472772 -127.74191 0 211700 -127.74191 -127.74191 1.6695345e-07 -2.0849374e-07 2.4419172e-07 4.6516238e-07 -127.74191 0 211757 -127.74191 -127.74191 9.6429854e-09 1.275509e-08 -1.4412728e-08 3.0586594e-08 -127.74191 0 Loop time of 1.49801 on 1 procs for 476 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 = -127.741887368 -127.741910941 -127.741910941 Force two-norm initial, final = 0.0674323 7.48236e-11 Force max component initial, final = 0.0639888 6.29398e-11 Final line search alpha, max atom move = 1 6.29398e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2495 | 1.2495 | 1.2495 | 0.0 | 83.41 Neigh | 0.033199 | 0.033199 | 0.033199 | 0.0 | 2.22 Comm | 0.05771 | 0.05771 | 0.05771 | 0.0 | 3.85 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.04 Other | | 0.1569 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51918 ave 51918 max 51918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51918 Ave neighs/atom = 447.569 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 : 211757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211757 -127.75732 -127.75732 -38.974937 20.846434 -28.450311 -109.32093 -127.75732 0 211800 -127.75759 -127.75759 3.5641997 3.9823752 3.169048 3.5411759 -127.75759 0 211900 -127.75761 -127.75761 1.3249256 0.88976629 2.5021944 0.58281604 -127.75761 0 212000 -127.75762 -127.75762 0.078358715 0.39482784 -0.022754646 -0.13699705 -127.75762 0 212100 -127.75762 -127.75762 0.086972063 -0.056184146 0.31795848 -0.00085813992 -127.75762 0 212200 -127.75762 -127.75762 -0.062227473 0.01332591 -0.12353105 -0.076477282 -127.75762 0 212300 -127.75762 -127.75762 1.2810258e-05 -7.1574107e-05 -0.00012574366 0.00023574855 -127.75762 0 212303 -127.75762 -127.75762 -0.0001735221 -9.3032848e-05 -0.00024152451 -0.00018600895 -127.75762 0 Loop time of 1.81163 on 1 procs for 546 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 = -127.757323244 -127.757615327 -127.757615327 Force two-norm initial, final = 0.242217 1.0172e-06 Force max component initial, final = 0.224949 4.96943e-07 Final line search alpha, max atom move = 1 4.96943e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3798 | 1.3798 | 1.3798 | 0.0 | 76.16 Neigh | 0.17342 | 0.17342 | 0.17342 | 0.0 | 9.57 Comm | 0.081132 | 0.081132 | 0.081132 | 0.0 | 4.48 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.04 Other | | 0.1764 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51894 ave 51894 max 51894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51894 Ave neighs/atom = 447.362 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 : 212303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212303 -127.78329 -127.78329 -62.539086 39.811326 -47.389237 -180.03935 -127.78329 0 212400 -127.78411 -127.78411 -15.579054 -14.10368 -20.051085 -12.582396 -127.78411 0 212500 -127.78411 -127.78411 0.12745167 0.43838387 -0.43271913 0.37669025 -127.78411 0 212600 -127.78411 -127.78411 0.0092933796 -0.10777632 -0.15557013 0.29122659 -127.78411 0 212700 -127.78411 -127.78411 -0.011257942 -0.0028203545 -0.009900746 -0.021052725 -127.78411 0 212800 -127.78411 -127.78411 -1.847263e-05 -0.00093288347 -0.00017637451 0.0010538401 -127.78411 0 212895 -127.78411 -127.78411 -0.00027735049 -0.00022191445 -0.00033608064 -0.0002740564 -127.78411 0 Loop time of 2.05693 on 1 procs for 592 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 = -127.783291346 -127.784108558 -127.784108558 Force two-norm initial, final = 0.4015 1.00345e-06 Force max component initial, final = 0.370432 6.91398e-07 Final line search alpha, max atom move = 1 6.91398e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5793 | 1.5793 | 1.5793 | 0.0 | 76.78 Neigh | 0.19373 | 0.19373 | 0.19373 | 0.0 | 9.42 Comm | 0.099609 | 0.099609 | 0.099609 | 0.0 | 4.84 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.010498 | 0.010498 | 0.010498 | 0.0 | 0.51 Other | | 0.1736 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51974 ave 51974 max 51974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51974 Ave neighs/atom = 448.052 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212895 -127.81901 -127.81901 -86.783816 50.92531 -66.615118 -244.66164 -127.81901 0 212900 -127.81996 -127.81996 56.61129 180.85572 111.77039 -122.79224 -127.81996 0 213000 -127.82055 -127.82055 -1.714403 -5.6206141 -0.65360089 1.1310059 -127.82055 0 213100 -127.82055 -127.82055 0.023951577 0.11266862 0.06595378 -0.10676767 -127.82055 0 213200 -127.82055 -127.82055 0.0031288462 -0.019365746 0.0064317471 0.022320537 -127.82055 0 213300 -127.82055 -127.82055 0.00072027133 0.00099484834 -0.00011794627 0.0012839119 -127.82055 0 213400 -127.82055 -127.82055 0.00011359431 -0.00025930048 -0.0003640612 0.00096414462 -127.82055 0 213500 -127.82055 -127.82055 2.5055989e-07 -1.5113684e-07 -2.1793578e-07 1.1207523e-06 -127.82055 0 213600 -127.82055 -127.82055 1.7768826e-08 3.8036581e-08 -6.1869524e-09 2.145685e-08 -127.82055 0 213700 -127.82055 -127.82055 -9.6864386e-09 -8.4187545e-09 -9.8864736e-09 -1.0754088e-08 -127.82055 0 213770 -127.82055 -127.82055 3.2546887e-09 -1.1936187e-10 2.9329252e-09 6.9505029e-09 -127.82055 0 Loop time of 2.94763 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 = -127.819013279 -127.820549938 -127.820549938 Force two-norm initial, final = 0.545432 1.57757e-11 Force max component initial, final = 0.503317 1.42989e-11 Final line search alpha, max atom move = 1 1.42989e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3365 | 2.3365 | 2.3365 | 0.0 | 79.27 Neigh | 0.2394 | 0.2394 | 0.2394 | 0.0 | 8.12 Comm | 0.10105 | 0.10105 | 0.10105 | 0.0 | 3.43 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.04 Other | | 0.2694 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51974 ave 51974 max 51974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51974 Ave neighs/atom = 448.052 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213770 -127.86306 -127.86306 -106.50886 64.52647 -86.283066 -297.76998 -127.86306 0 213800 -127.86513 -127.86513 10.603899 -8.2685717 13.117779 26.96249 -127.86513 0 213900 -127.86536 -127.86536 0.23583841 -1.4884345 5.1401069 -2.9441572 -127.86536 0 214000 -127.86536 -127.86536 -0.25216313 -0.58987239 -0.21943332 0.052816328 -127.86536 0 214100 -127.86536 -127.86536 -0.19421449 -0.024719844 -0.236152 -0.32177164 -127.86536 0 214200 -127.86536 -127.86536 0.07157255 0.070571167 0.013979022 0.13016746 -127.86536 0 214300 -127.86536 -127.86536 0.00075389047 0.00092040001 0.00093499635 0.00040627506 -127.86536 0 214400 -127.86536 -127.86536 0.00021765931 0.00029119115 0.00020453171 0.00015725506 -127.86536 0 214500 -127.86536 -127.86536 -2.930205e-06 -2.348776e-06 -2.3580342e-06 -4.0838047e-06 -127.86536 0 214566 -127.86536 -127.86536 -1.2761833e-09 -1.3868958e-09 -8.0371798e-10 -1.6379359e-09 -127.86536 0 Loop time of 2.64726 on 1 procs for 796 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 = -127.863058959 -127.865363388 -127.865363388 Force two-norm initial, final = 0.667489 1.26387e-11 Force max component initial, final = 0.612444 3.36898e-12 Final line search alpha, max atom move = 1 3.36898e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1131 | 2.1131 | 2.1131 | 0.0 | 79.82 Neigh | 0.22232 | 0.22232 | 0.22232 | 0.0 | 8.40 Comm | 0.083448 | 0.083448 | 0.083448 | 0.0 | 3.15 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.04 Other | | 0.2272 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 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 : 214566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214566 -127.91269 -127.91269 -118.33694 79.353931 -103.48174 -330.88303 -127.91269 0 214600 -127.91533 -127.91533 -26.534456 -23.106896 -45.091888 -11.404583 -127.91533 0 214700 -127.91554 -127.91554 -0.373862 10.311277 -8.8684029 -2.5644601 -127.91554 0 214800 -127.91556 -127.91556 0.52289579 0.80335205 0.22192804 0.54340729 -127.91556 0 214900 -127.91556 -127.91556 -0.23010618 -0.058084596 -0.36968088 -0.26255307 -127.91556 0 215000 -127.91556 -127.91556 -0.13567401 -0.65424703 0.013807857 0.23341713 -127.91556 0 215100 -127.91556 -127.91556 0.032065197 0.041789194 0.11143863 -0.057032236 -127.91556 0 215139 -127.91556 -127.91556 0.0025748864 -0.002552462 0.0054069432 0.004870178 -127.91556 0 Loop time of 2.08703 on 1 procs for 573 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 = -127.912692607 -127.915559739 -127.915559739 Force two-norm initial, final = 0.749103 2.19308e-05 Force max component initial, final = 0.680378 1.11158e-05 Final line search alpha, max atom move = 1 1.11158e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5387 | 1.5387 | 1.5387 | 0.0 | 73.73 Neigh | 0.27663 | 0.27663 | 0.27663 | 0.0 | 13.25 Comm | 0.070773 | 0.070773 | 0.070773 | 0.0 | 3.39 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.03 Other | | 0.2 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52023 ave 52023 max 52023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52023 Ave neighs/atom = 448.474 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 : 215139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215139 -127.96294 -127.96294 -114.66851 97.542781 -118.51716 -323.03115 -127.96294 0 215200 -127.9657 -127.9657 8.5534834 14.32646 8.7603807 2.5736091 -127.9657 0 215300 -127.96579 -127.96579 3.4136299 5.0731526 0.05282005 5.1149171 -127.96579 0 215400 -127.9658 -127.9658 0.14223484 0.21692035 0.039618848 0.17016533 -127.9658 0 215500 -127.9658 -127.9658 -0.88823554 -0.052522588 -1.3196473 -1.2925368 -127.9658 0 215600 -127.9658 -127.9658 0.036388101 0.068661645 0.012443676 0.028058981 -127.9658 0 215700 -127.9658 -127.9658 -0.0085477097 -0.093338209 0.019147063 0.048548017 -127.9658 0 215800 -127.9658 -127.9658 -0.0051007206 0.022812724 0.023425079 -0.061539965 -127.9658 0 215900 -127.9658 -127.9658 -0.028960778 -0.028727149 -0.032016722 -0.026138464 -127.9658 0 216000 -127.9658 -127.9658 -4.6160779e-09 6.453544e-07 -6.6873636e-07 9.5337266e-09 -127.9658 0 216100 -127.9658 -127.9658 2.9674003e-08 5.4949855e-08 4.5480465e-09 2.9524108e-08 -127.9658 0 216149 -127.9658 -127.9658 -1.3511855e-09 -1.1196018e-09 -1.525866e-09 -1.4080887e-09 -127.9658 0 Loop time of 2.96172 on 1 procs for 1010 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 = -127.96294153 -127.965800416 -127.965800416 Force two-norm initial, final = 0.752838 1.30983e-11 Force max component initial, final = 0.664049 3.1362e-12 Final line search alpha, max atom move = 1 3.1362e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2405 | 2.2405 | 2.2405 | 0.0 | 75.65 Neigh | 0.323 | 0.323 | 0.323 | 0.0 | 10.91 Comm | 0.088784 | 0.088784 | 0.088784 | 0.0 | 3.00 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.04 Other | | 0.3079 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52047 ave 52047 max 52047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52047 Ave neighs/atom = 448.681 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216149 -128.00573 -128.00573 -95.864026 112.03853 -129.22155 -270.40905 -128.00573 0 216200 -128.00765 -128.00765 16.319891 -1.56515 37.827197 12.697626 -128.00765 0 216300 -128.00776 -128.00776 0.26626254 0.32093566 0.22115377 0.2566982 -128.00776 0 216400 -128.00776 -128.00776 -0.076299282 -0.12282197 0.16013437 -0.26621025 -128.00776 0 216500 -128.00776 -128.00776 -0.11272409 -0.061205248 -0.14787528 -0.12909176 -128.00776 0 216600 -128.00776 -128.00776 0.0016451371 0.0049851784 -0.0029683844 0.0029186172 -128.00776 0 216700 -128.00776 -128.00776 -0.0016759518 0.02902482 -0.0078183482 -0.026234327 -128.00776 0 216742 -128.00776 -128.00776 -0.00018526591 -4.5171426e-05 -0.0041285754 0.003617949 -128.00776 0 Loop time of 2.02135 on 1 procs for 593 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 = -128.005732831 -128.007760113 -128.007760113 Force two-norm initial, final = 0.671609 1.27167e-05 Force max component initial, final = 0.555726 8.48423e-06 Final line search alpha, max atom move = 1 8.48423e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5062 | 1.5062 | 1.5062 | 0.0 | 74.51 Neigh | 0.21459 | 0.21459 | 0.21459 | 0.0 | 10.62 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 5.40 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.04 Other | | 0.1906 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52073 ave 52073 max 52073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52073 Ave neighs/atom = 448.905 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 : 216742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216742 -128.02983 -128.02983 -49.04521 127.42137 -129.30222 -145.25477 -128.02983 0 216800 -128.03046 -128.03046 3.8363829 -0.06441442 -5.583173 17.156736 -128.03046 0 216900 -128.03049 -128.03049 -0.27213867 -1.4164067 0.25917965 0.34081106 -128.03049 0 217000 -128.03049 -128.03049 0.14070191 0.31589628 0.016514527 0.089694916 -128.03049 0 217100 -128.03049 -128.03049 -0.023839275 -0.070435485 0.0056541339 -0.0067364751 -128.03049 0 217200 -128.03049 -128.03049 -0.029204942 -0.036662621 -0.025345287 -0.02560692 -128.03049 0 217300 -128.03049 -128.03049 0.0012888978 0.0020677234 -0.00041522097 0.002214191 -128.03049 0 217400 -128.03049 -128.03049 -0.0023701946 -0.00022355035 0.0031868266 -0.01007386 -128.03049 0 217500 -128.03049 -128.03049 5.7350206e-07 1.3309429e-05 -1.3726556e-05 2.1376325e-06 -128.03049 0 217600 -128.03049 -128.03049 9.2894242e-08 2.9984991e-07 5.7556652e-08 -7.8723834e-08 -128.03049 0 217697 -128.03049 -128.03049 1.7879597e-10 -2.5894745e-08 1.7479432e-08 8.9517002e-09 -128.03049 0 Loop time of 3.15318 on 1 procs for 955 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 = -128.029834012 -128.030486805 -128.030486805 Force two-norm initial, final = 0.48376 6.69613e-11 Force max component initial, final = 0.298453 5.31874e-11 Final line search alpha, max atom move = 1 5.31874e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6736 | 2.6736 | 2.6736 | 0.0 | 84.79 Neigh | 0.16131 | 0.16131 | 0.16131 | 0.0 | 5.12 Comm | 0.075828 | 0.075828 | 0.075828 | 0.0 | 2.40 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.04 Other | | 0.241 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52105 ave 52105 max 52105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52105 Ave neighs/atom = 449.181 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 : 217697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217697 -128.02332 -128.02332 22.490884 134.02844 -119.47079 52.915001 -128.02332 0 217700 -128.02338 -128.02338 -5.0778386 -18.085597 -2.2420263 5.0941075 -128.02338 0 217800 -128.02343 -128.02343 0.19586353 0.10643422 0.28383117 0.19732519 -128.02343 0 217900 -128.02343 -128.02343 -0.00033184598 -0.00099142773 -0.001167166 0.0011630559 -128.02343 0 217918 -128.02343 -128.02343 -0.00018788527 -9.37813e-05 0.0019861378 -0.0024560123 -128.02343 0 Loop time of 0.793295 on 1 procs for 221 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 = -128.023324457 -128.023426933 -128.023426933 Force two-norm initial, final = 0.385205 9.52105e-06 Force max component initial, final = 0.275356 5.04576e-06 Final line search alpha, max atom move = 1 5.04576e-06 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63295 | 0.63295 | 0.63295 | 0.0 | 79.79 Neigh | 0.10738 | 0.10738 | 0.10738 | 0.0 | 13.54 Comm | 0.015295 | 0.015295 | 0.015295 | 0.0 | 1.93 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.04 Other | | 0.0373 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52121 ave 52121 max 52121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52121 Ave neighs/atom = 449.319 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 : 217918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217918 -127.9798 -127.9798 105.0135 128.21835 -99.480222 286.30236 -127.9798 0 218000 -127.98179 -127.98179 -11.25599 -26.77511 -13.056718 6.0638584 -127.98179 0 218100 -127.98183 -127.98183 -0.16164446 -0.25645195 -0.28499203 0.056510611 -127.98183 0 218200 -127.98183 -127.98183 0.231579 0.60237573 0.60276208 -0.51040081 -127.98183 0 218300 -127.98183 -127.98183 0.020607906 0.17617162 -0.028563311 -0.085784588 -127.98183 0 218400 -127.98183 -127.98183 -0.056291679 -0.051541264 -0.060835189 -0.056498583 -127.98183 0 218500 -127.98183 -127.98183 0.009928597 0.0066602202 -0.0056546395 0.02878021 -127.98183 0 218597 -127.98183 -127.98183 0.0026556452 0.018151572 -0.00033193033 -0.0098527064 -127.98183 0 Loop time of 2.29395 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 = -127.979799628 -127.981829825 -127.981829825 Force two-norm initial, final = 0.691752 4.41123e-05 Force max component initial, final = 0.588223 3.72975e-05 Final line search alpha, max atom move = 1 3.72975e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8853 | 1.8853 | 1.8853 | 0.0 | 82.19 Neigh | 0.12512 | 0.12512 | 0.12512 | 0.0 | 5.45 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 4.93 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.04 Other | | 0.1694 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52026 ave 52026 max 52026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52026 Ave neighs/atom = 448.5 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 : 218597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218597 -127.90365 -127.90365 187.24386 108.43327 -71.128647 524.42696 -127.90365 0 218600 -127.90422 -127.90422 164.91781 70.56265 97.911902 326.27888 -127.90422 0 218700 -127.90995 -127.90995 0.93811517 5.2509274 -6.4365301 3.9999482 -127.90995 0 218800 -127.90998 -127.90998 2.5793461 4.1803802 1.5304551 2.0272029 -127.90998 0 218900 -127.90999 -127.90999 0.20978158 -0.041221328 0.33572931 0.33483677 -127.90999 0 219000 -127.90999 -127.90999 0.0041887601 0.044948776 -0.013403562 -0.018978933 -127.90999 0 219100 -127.90999 -127.90999 5.5985257e-05 -0.00021125175 0.00031866231 6.0545215e-05 -127.90999 0 219200 -127.90999 -127.90999 6.8025495e-08 1.0179434e-07 1.1475814e-07 -1.2475987e-08 -127.90999 0 219242 -127.90999 -127.90999 5.2808282e-08 -8.4069071e-08 -7.2036918e-08 3.1453083e-07 -127.90999 0 Loop time of 2.04891 on 1 procs for 645 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.90365064 -127.909985968 -127.909985968 Force two-norm initial, final = 1.14154 7.16198e-10 Force max component initial, final = 1.07769 6.46296e-10 Final line search alpha, max atom move = 1 6.46296e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4968 | 1.4968 | 1.4968 | 0.0 | 73.05 Neigh | 0.28865 | 0.28865 | 0.28865 | 0.0 | 14.09 Comm | 0.079962 | 0.079962 | 0.079962 | 0.0 | 3.90 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.04 Other | | 0.1825 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 219242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219242 -127.80814 -127.80814 247.37329 79.822693 -43.110807 705.40799 -127.80814 0 219300 -127.8185 -127.8185 8.2809178 1.4961074 15.1493 8.1973458 -127.8185 0 219400 -127.81888 -127.81888 -0.40204785 10.519829 -6.0926961 -5.633276 -127.81888 0 219500 -127.81889 -127.81889 -0.36736133 -0.8560522 0.12022947 -0.36626127 -127.81889 0 219600 -127.81889 -127.81889 0.014251315 0.00024693407 -0.0056446081 0.048151618 -127.81889 0 219700 -127.81889 -127.81889 0.17332884 0.067821603 0.28277592 0.16938899 -127.81889 0 219800 -127.81889 -127.81889 -0.068042753 0.0092940932 -0.12218602 -0.091236337 -127.81889 0 219900 -127.81889 -127.81889 -0.050372986 -0.070068827 0.050996227 -0.13204636 -127.81889 0 220000 -127.81889 -127.81889 0.010454633 0.050785162 0.010278229 -0.029699493 -127.81889 0 220100 -127.81889 -127.81889 0.00058183763 0.00069205571 0.00074878019 0.00030467698 -127.81889 0 220196 -127.81889 -127.81889 3.081757e-05 4.3974804e-05 7.8613927e-05 -3.013602e-05 -127.81889 0 Loop time of 3.22544 on 1 procs for 954 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 = -127.808135984 -127.81888765 -127.81888765 Force two-norm initial, final = 1.50371 3.52901e-07 Force max component initial, final = 1.45015 1.61696e-07 Final line search alpha, max atom move = 1 1.61696e-07 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4431 | 2.4431 | 2.4431 | 0.0 | 75.74 Neigh | 0.26773 | 0.26773 | 0.26773 | 0.0 | 8.30 Comm | 0.15395 | 0.15395 | 0.15395 | 0.0 | 4.77 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.04 Other | | 0.3592 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 220196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220196 -127.70721 -127.70721 270.74977 43.435663 -22.338302 791.15194 -127.70721 0 220200 -127.70979 -127.70979 -459.0965 -780.69007 -826.03343 229.434 -127.70979 0 220300 -127.72015 -127.72015 4.389468 18.43168 -3.5586218 -1.7046545 -127.72015 0 220400 -127.72028 -127.72028 0.95639968 0.70001316 1.1393174 1.0298685 -127.72028 0 220500 -127.72028 -127.72028 -0.0083419486 0.040961811 0.28133518 -0.34732284 -127.72028 0 220600 -127.72028 -127.72028 -0.20190629 -0.27236395 -0.21759463 -0.1157603 -127.72028 0 220700 -127.72028 -127.72028 -0.14204943 -0.21023886 -0.11391826 -0.10199119 -127.72028 0 220800 -127.72028 -127.72028 -0.049036644 -0.045826147 4.6146365e-05 -0.10132993 -127.72028 0 220900 -127.72028 -127.72028 0.0012472257 -0.18577939 0.019564745 0.16995633 -127.72028 0 221000 -127.72028 -127.72028 0.00072466119 0.0057145066 -0.0047061072 0.0011655841 -127.72028 0 221100 -127.72028 -127.72028 9.7567712e-07 9.8783267e-07 1.4571209e-06 4.8207779e-07 -127.72028 0 221200 -127.72028 -127.72028 1.8645931e-07 -1.4816013e-06 2.2066722e-06 -1.6569297e-07 -127.72028 0 221265 -127.72028 -127.72028 -1.4953867e-07 -2.6625821e-07 4.6839251e-08 -2.2919706e-07 -127.72028 0 Loop time of 3.65642 on 1 procs for 1069 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 = -127.707211132 -127.720277853 -127.720277853 Force two-norm initial, final = 1.67649 7.3741e-10 Force max component initial, final = 1.62723 5.48011e-10 Final line search alpha, max atom move = 1 5.48011e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9313 | 2.9313 | 2.9313 | 0.0 | 80.17 Neigh | 0.29562 | 0.29562 | 0.29562 | 0.0 | 8.08 Comm | 0.11543 | 0.11543 | 0.11543 | 0.0 | 3.16 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.04 Other | | 0.3124 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 136 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 : 221265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221265 -127.60999 -127.60999 270.46478 12.765174 -7.3274905 805.95665 -127.60999 0 221300 -127.62224 -127.62224 4.7545313 4.9603844 5.322293 3.9809164 -127.62224 0 221400 -127.62316 -127.62316 12.548782 15.176455 18.486803 3.9830872 -127.62316 0 221500 -127.62319 -127.62319 -0.86940239 -3.6043761 1.7229032 -0.72673422 -127.62319 0 221600 -127.6232 -127.6232 -1.7112007 -1.3050932 -2.2568658 -1.5716431 -127.6232 0 221700 -127.6232 -127.6232 0.36037563 0.15679292 0.53723296 0.38710103 -127.6232 0 221800 -127.6232 -127.6232 0.084527953 0.080071946 -0.018195692 0.19170761 -127.6232 0 221900 -127.6232 -127.6232 0.056339353 0.1617227 0.0087727056 -0.0014773435 -127.6232 0 222000 -127.6232 -127.6232 -0.11856635 -0.14956767 0.23361994 -0.43975134 -127.6232 0 222100 -127.6232 -127.6232 0.0084609015 0.012511517 0.010238937 0.0026322501 -127.6232 0 222200 -127.6232 -127.6232 -0.0063272275 -0.012478362 0.0031782676 -0.009681588 -127.6232 0 222300 -127.6232 -127.6232 -2.2922562e-05 -0.0001949848 0.0002624463 -0.00013622918 -127.6232 0 222400 -127.6232 -127.6232 -3.2776398e-09 3.8902795e-09 -8.6358397e-09 -5.0873591e-09 -127.6232 0 222500 -127.6232 -127.6232 3.5632637e-09 6.4159929e-09 1.3522486e-09 2.9215497e-09 -127.6232 0 222512 -127.6232 -127.6232 8.8205215e-10 2.5721e-09 -4.6238838e-10 5.3644482e-10 -127.6232 0 Loop time of 4.31295 on 1 procs for 1247 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 = -127.609993564 -127.623197446 -127.623197446 Force two-norm initial, final = 1.70452 7.98519e-12 Force max component initial, final = 1.65862 5.29702e-12 Final line search alpha, max atom move = 1 5.29702e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2745 | 3.2745 | 3.2745 | 0.0 | 75.92 Neigh | 0.40237 | 0.40237 | 0.40237 | 0.0 | 9.33 Comm | 0.17011 | 0.17011 | 0.17011 | 0.0 | 3.94 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.04 Other | | 0.4641 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 170 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222512 -127.52127 -127.52127 253.70867 -9.0010906 -0.38322227 770.51033 -127.52127 0 222600 -127.53299 -127.53299 3.0341957 5.7564404 1.1218592 2.2242875 -127.53299 0 222700 -127.53314 -127.53314 0.2729504 0.2421082 0.39342873 0.18331427 -127.53314 0 222800 -127.53314 -127.53314 0.19205728 0.044661931 0.90863248 -0.37712257 -127.53314 0 222900 -127.53314 -127.53314 0.041587291 0.27314547 -0.14077643 -0.0076071732 -127.53314 0 223000 -127.53314 -127.53314 -0.024394268 0.16353159 -0.12742581 -0.10928859 -127.53314 0 223100 -127.53314 -127.53314 0.0036510887 -0.050684135 0.0077772171 0.053860184 -127.53314 0 223200 -127.53314 -127.53314 0.013583201 0.021569787 0.03079674 -0.011616924 -127.53314 0 223300 -127.53314 -127.53314 0.00026030863 0.00048011313 0.00011459626 0.00018621649 -127.53314 0 223400 -127.53314 -127.53314 1.0595864e-06 -5.1598719e-06 -3.4581772e-07 8.6844487e-06 -127.53314 0 223500 -127.53314 -127.53314 1.2629292e-07 6.6712194e-07 2.4987268e-07 -5.3811587e-07 -127.53314 0 223564 -127.53314 -127.53314 1.8914144e-07 -6.2479848e-08 -1.9458002e-09 6.3184996e-07 -127.53314 0 Loop time of 3.59168 on 1 procs for 1052 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 = -127.521273231 -127.533140425 -127.533140425 Force two-norm initial, final = 1.62869 1.31041e-09 Force max component initial, final = 1.58661 1.30103e-09 Final line search alpha, max atom move = 1 1.30103e-09 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7194 | 2.7194 | 2.7194 | 0.0 | 75.71 Neigh | 0.34386 | 0.34386 | 0.34386 | 0.0 | 9.57 Comm | 0.15637 | 0.15637 | 0.15637 | 0.0 | 4.35 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0085604 | 0.0085604 | 0.0085604 | 0.0 | 0.24 Other | | 0.3633 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 Neighbor list builds = 159 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 : 223564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223564 -127.44302 -127.44302 225.83894 -23.228273 2.5263437 698.21875 -127.44302 0 223600 -127.45228 -127.45228 11.758868 10.630311 10.112853 14.533439 -127.45228 0 223700 -127.45279 -127.45279 -0.79782517 -1.8598276 -0.0048177914 -0.52883015 -127.45279 0 223800 -127.45279 -127.45279 -3.1647879 -1.7810488 -4.8389405 -2.8743743 -127.45279 0 223900 -127.45279 -127.45279 0.14390691 0.10087012 0.1721971 0.1586535 -127.45279 0 224000 -127.45279 -127.45279 -0.010153266 -0.014368902 -0.0036589734 -0.012431924 -127.45279 0 224100 -127.45279 -127.45279 -0.0075365619 -0.010870216 -0.0023102074 -0.0094292619 -127.45279 0 224200 -127.45279 -127.45279 -0.0090278101 0.0036279596 -0.015040097 -0.015671293 -127.45279 0 224300 -127.45279 -127.45279 -0.00073661598 -0.00073078067 -0.00068382522 -0.00079524205 -127.45279 0 224400 -127.45279 -127.45279 -0.00014578032 -0.00012596109 -0.00013661431 -0.00017476557 -127.45279 0 224500 -127.45279 -127.45279 -1.2934099e-07 -1.1016735e-08 -2.4490492e-07 -1.321013e-07 -127.45279 0 224600 -127.45279 -127.45279 -1.2507028e-09 -2.0201632e-09 -7.9436674e-11 -1.6525087e-09 -127.45279 0 Loop time of 2.696 on 1 procs for 1036 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.443018396 -127.452794028 -127.452794028 Force two-norm initial, final = 1.47657 5.74339e-12 Force max component initial, final = 1.43858 4.16486e-12 Final line search alpha, max atom move = 1 4.16486e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2798 | 2.2798 | 2.2798 | 0.0 | 84.56 Neigh | 0.1029 | 0.1029 | 0.1029 | 0.0 | 3.82 Comm | 0.062492 | 0.062492 | 0.062492 | 0.0 | 2.32 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.05 Other | | 0.2492 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51741 ave 51741 max 51741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51741 Ave neighs/atom = 446.043 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 : 224600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224600 -127.37578 -127.37578 199.07011 -26.098638 6.6377122 616.67125 -127.37578 0 224700 -127.38331 -127.38331 -3.2735518 -11.254877 -1.6925014 3.126723 -127.38331 0 224800 -127.38336 -127.38336 1.4929859 -0.37236991 6.4778352 -1.6265077 -127.38336 0 224900 -127.38336 -127.38336 0.10250393 -0.19984928 0.16016973 0.34719132 -127.38336 0 225000 -127.38336 -127.38336 0.0052670998 -0.14884702 0.37848239 -0.21383407 -127.38336 0 225100 -127.38336 -127.38336 -0.0053340486 -0.011164698 -0.015353315 0.010515867 -127.38336 0 225200 -127.38336 -127.38336 0.0023020212 0.0041337999 0.0017673192 0.0010049445 -127.38336 0 225228 -127.38336 -127.38336 -0.00074690513 -0.00064590332 -0.00074555398 -0.00084925808 -127.38336 0 Loop time of 1.7826 on 1 procs for 628 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.375782602 -127.383359461 -127.383359461 Force two-norm initial, final = 1.30414 3.50946e-06 Force max component initial, final = 1.27125 1.75071e-06 Final line search alpha, max atom move = 1 1.75071e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.273 | 1.273 | 1.273 | 0.0 | 71.41 Neigh | 0.29123 | 0.29123 | 0.29123 | 0.0 | 16.34 Comm | 0.041396 | 0.041396 | 0.041396 | 0.0 | 2.32 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.04 Other | | 0.1762 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51661 ave 51661 max 51661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51661 Ave neighs/atom = 445.353 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225228 -127.31931 -127.31931 164.50901 -34.834691 6.3771976 521.98454 -127.31931 0 225300 -127.32471 -127.32471 -28.715056 -61.661071 -15.73669 -8.7474066 -127.32471 0 225400 -127.32482 -127.32482 -4.1861905 -4.0684723 -5.1230465 -3.3670526 -127.32482 0 225500 -127.32482 -127.32482 -0.53886289 -0.28038098 -0.54263147 -0.79357621 -127.32482 0 225600 -127.32482 -127.32482 0.72693282 0.88870896 0.76105252 0.53103697 -127.32482 0 225700 -127.32482 -127.32482 0.09961159 0.083137447 0.091194604 0.12450272 -127.32482 0 225800 -127.32482 -127.32482 0.0010499742 0.0014665511 0.0091613919 -0.0074780205 -127.32482 0 225900 -127.32482 -127.32482 -0.01369449 -0.013011266 -0.010106642 -0.01796556 -127.32482 0 226000 -127.32482 -127.32482 0.0016455024 0.0022563034 0.00074544263 0.0019347613 -127.32482 0 226100 -127.32482 -127.32482 2.9731993e-05 -1.77042e-05 3.6773547e-06 0.00010322282 -127.32482 0 226200 -127.32482 -127.32482 3.6834781e-06 1.7846189e-06 2.2906027e-06 6.9752126e-06 -127.32482 0 226300 -127.32482 -127.32482 1.1795523e-05 -1.1828895e-05 2.791437e-05 1.9301093e-05 -127.32482 0 226400 -127.32482 -127.32482 -7.3137941e-09 -6.971351e-09 -2.1876613e-08 6.9065815e-09 -127.32482 0 226500 -127.32482 -127.32482 -6.8237042e-10 -5.9443336e-10 -1.3245891e-09 -1.2808877e-10 -127.32482 0 226545 -127.32482 -127.32482 -3.1435944e-10 -1.1195844e-09 1.0003732e-09 -8.2386713e-10 -127.32482 0 Loop time of 3.21097 on 1 procs for 1317 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.319313472 -127.32482046 -127.32482046 Force two-norm initial, final = 1.10546 3.82239e-12 Force max component initial, final = 1.07659 2.31022e-12 Final line search alpha, max atom move = 1 2.31022e-12 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5238 | 2.5238 | 2.5238 | 0.0 | 78.60 Neigh | 0.16449 | 0.16449 | 0.16449 | 0.0 | 5.12 Comm | 0.14184 | 0.14184 | 0.14184 | 0.0 | 4.42 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.05 Other | | 0.379 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51610 ave 51610 max 51610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51610 Ave neighs/atom = 444.914 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 : 226545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226545 -127.27312 -127.27312 135.6626 -30.704362 6.8259571 430.86621 -127.27312 0 226600 -127.2767 -127.2767 -6.7093734 -6.1807486 -25.462328 11.514956 -127.2767 0 226700 -127.27689 -127.27689 1.3847521 0.52422144 2.8423736 0.78766116 -127.27689 0 226800 -127.27691 -127.27691 0.23561715 0.28169035 -0.68478412 1.1099452 -127.27691 0 226900 -127.27691 -127.27691 0.04731294 0.042777179 0.06927669 0.029884952 -127.27691 0 227000 -127.27691 -127.27691 0.017093595 0.11064398 -0.092089025 0.032725826 -127.27691 0 227100 -127.27691 -127.27691 0.0021294012 0.010403735 0.0022291712 -0.0062447026 -127.27691 0 227200 -127.27691 -127.27691 0.0010508415 0.0019556884 0.0001113054 0.0010855307 -127.27691 0 227300 -127.27691 -127.27691 7.7407349e-05 -2.6135544e-05 0.00011112625 0.00014723134 -127.27691 0 227397 -127.27691 -127.27691 9.1979952e-09 7.2478895e-09 1.3110506e-08 7.2355897e-09 -127.27691 0 Loop time of 3.28951 on 1 procs for 852 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 = -127.273116366 -127.276909755 -127.276909755 Force two-norm initial, final = 0.912697 3.86837e-11 Force max component initial, final = 0.88903 2.70603e-11 Final line search alpha, max atom move = 1 2.70603e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4185 | 2.4185 | 2.4185 | 0.0 | 73.52 Neigh | 0.43115 | 0.43115 | 0.43115 | 0.0 | 13.11 Comm | 0.084123 | 0.084123 | 0.084123 | 0.0 | 2.56 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.016301 | 0.016301 | 0.016301 | 0.0 | 0.50 Other | | 0.3392 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51618 ave 51618 max 51618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51618 Ave neighs/atom = 444.983 Neighbor list builds = 161 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 : 227397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227397 -127.23673 -127.23673 103.02314 -31.512048 3.3193885 337.26209 -127.23673 0 227400 -127.23694 -127.23694 86.104725 40.497429 27.289513 190.52723 -127.23694 0 227500 -127.2391 -127.2391 -8.1591487 2.3569433 -18.949915 -7.8844741 -127.2391 0 227600 -127.23911 -127.23911 -0.016880719 -0.033096146 -0.070138271 0.052592259 -127.23911 0 227700 -127.23911 -127.23911 -0.061682255 -0.03043068 -0.035014772 -0.11960131 -127.23911 0 227800 -127.23911 -127.23911 -0.0020813126 0.0033565549 0.0020634811 -0.011663974 -127.23911 0 227900 -127.23911 -127.23911 0.018070549 0.022729127 -0.042674924 0.074157444 -127.23911 0 228000 -127.23911 -127.23911 -0.017853848 -0.041803266 0.017980674 -0.029738951 -127.23911 0 228100 -127.23911 -127.23911 0.0013338085 0.0016417834 0.0020518415 0.00030780053 -127.23911 0 228200 -127.23911 -127.23911 -0.0053948604 -0.0088079406 -0.010095577 0.0027189363 -127.23911 0 228300 -127.23911 -127.23911 -0.0040883382 -0.004991491 -0.0051785204 -0.002095003 -127.23911 0 228400 -127.23911 -127.23911 0.00014730182 0.00025223467 0.00020342207 -1.3751281e-05 -127.23911 0 228438 -127.23911 -127.23911 0.00078478606 0.00030295721 0.00050825357 0.0015431474 -127.23911 0 Loop time of 3.74668 on 1 procs for 1041 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 = -127.236734632 -127.239113333 -127.239113333 Force two-norm initial, final = 0.715812 3.41902e-06 Force max component initial, final = 0.696143 3.18522e-06 Final line search alpha, max atom move = 1 3.18522e-06 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0577 | 3.0577 | 3.0577 | 0.0 | 81.61 Neigh | 0.21041 | 0.21041 | 0.21041 | 0.0 | 5.62 Comm | 0.13889 | 0.13889 | 0.13889 | 0.0 | 3.71 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.04 Other | | 0.338 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51574 ave 51574 max 51574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51574 Ave neighs/atom = 444.603 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 : 228438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228438 -127.20974 -127.20974 75.770431 -23.638242 1.2505878 249.69895 -127.20974 0 228500 -127.21103 -127.21103 -12.771674 -22.297271 -2.3425474 -13.675205 -127.21103 0 228600 -127.21106 -127.21106 -0.53030864 -1.8219531 1.8206702 -1.589643 -127.21106 0 228700 -127.21106 -127.21106 0.19950841 0.56928591 -0.0037153988 0.032954726 -127.21106 0 228800 -127.21106 -127.21106 0.0043026884 -0.044568281 0.037157331 0.020319016 -127.21106 0 228892 -127.21106 -127.21106 -0.00021326095 -0.00019894096 -0.00021666404 -0.00022417785 -127.21106 0 Loop time of 1.76748 on 1 procs for 454 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 = -127.209739473 -127.211064947 -127.211064947 Force two-norm initial, final = 0.530059 1.14771e-06 Force max component initial, final = 0.515552 4.62859e-07 Final line search alpha, max atom move = 1 4.62859e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1945 | 1.1945 | 1.1945 | 0.0 | 67.58 Neigh | 0.21406 | 0.21406 | 0.21406 | 0.0 | 12.11 Comm | 0.10956 | 0.10956 | 0.10956 | 0.0 | 6.20 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.03 Other | | 0.2487 | | | 14.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51513 ave 51513 max 51513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51513 Ave neighs/atom = 444.078 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228892 -127.1917 -127.1917 51.442685 -16.555083 2.7325289 168.15061 -127.1917 0 228900 -127.19209 -127.19209 20.701796 63.659771 6.5399894 -8.0943739 -127.19209 0 229000 -127.1923 -127.1923 -1.0969838 -3.8689076 3.0886281 -2.5106719 -127.1923 0 229100 -127.1923 -127.1923 -0.053947666 -0.0080371155 -0.035296014 -0.11850987 -127.1923 0 229200 -127.1923 -127.1923 -0.19971265 0.12273029 -0.22883603 -0.4930322 -127.1923 0 229300 -127.1923 -127.1923 -0.0022493627 -0.036497736 0.027728211 0.002021437 -127.1923 0 229400 -127.1923 -127.1923 6.8779753e-05 0.0015016096 0.00087490672 -0.002170177 -127.1923 0 229500 -127.1923 -127.1923 0.00017200101 0.0007624217 -0.00037709288 0.00013067422 -127.1923 0 229509 -127.1923 -127.1923 -8.7839622e-05 -0.0001824993 5.9375524e-06 -8.6957115e-05 -127.1923 0 Loop time of 2.16087 on 1 procs for 617 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 = -127.191697859 -127.192299881 -127.192299881 Force two-norm initial, final = 0.356946 4.64807e-07 Force max component initial, final = 0.347254 3.76946e-07 Final line search alpha, max atom move = 1 3.76946e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7505 | 1.7505 | 1.7505 | 0.0 | 81.01 Neigh | 0.13146 | 0.13146 | 0.13146 | 0.0 | 6.08 Comm | 0.039141 | 0.039141 | 0.039141 | 0.0 | 1.81 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.04 Other | | 0.2388 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 229509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229509 -127.18237 -127.18237 27.225084 -5.9935504 2.3265793 85.342222 -127.18237 0 229600 -127.18253 -127.18253 -5.2293769 -1.9277175 -7.2323903 -6.528023 -127.18253 0 229700 -127.18254 -127.18254 -0.26924877 0.086583285 -0.29226287 -0.60206673 -127.18254 0 229800 -127.18254 -127.18254 -0.27858739 -0.42240253 -0.17013532 -0.24322431 -127.18254 0 229900 -127.18254 -127.18254 -0.052141521 0.081819488 0.018666618 -0.25691067 -127.18254 0 230000 -127.18254 -127.18254 0.030895929 0.03234206 0.028722899 0.031622827 -127.18254 0 230100 -127.18254 -127.18254 -0.0050732604 -0.02629307 -0.043304493 0.054377782 -127.18254 0 230200 -127.18254 -127.18254 -0.019778474 -0.0051795126 -0.0072337206 -0.04692219 -127.18254 0 230300 -127.18254 -127.18254 -4.3160743e-05 2.5338802e-05 -9.4464088e-05 -6.0356944e-05 -127.18254 0 230400 -127.18254 -127.18254 -1.1725135e-07 -5.2829363e-08 -1.8357985e-07 -1.1534484e-07 -127.18254 0 230500 -127.18254 -127.18254 -4.5077055e-09 -3.0829822e-09 -3.4892915e-09 -6.9508428e-09 -127.18254 0 230533 -127.18254 -127.18254 -3.5480111e-09 -2.7669976e-09 -2.2994303e-09 -5.5776055e-09 -127.18254 0 Loop time of 2.69166 on 1 procs for 1024 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 = -127.182374518 -127.182536216 -127.182536216 Force two-norm initial, final = 0.18093 1.57793e-11 Force max component initial, final = 0.176269 1.15203e-11 Final line search alpha, max atom move = 1 1.15203e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1682 | 2.1682 | 2.1682 | 0.0 | 80.55 Neigh | 0.099208 | 0.099208 | 0.099208 | 0.0 | 3.69 Comm | 0.083955 | 0.083955 | 0.083955 | 0.0 | 3.12 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.04 Other | | 0.3389 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51465 ave 51465 max 51465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51465 Ave neighs/atom = 443.664 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 : 230533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230533 -127.1817 -127.1817 4.8350562 2.8265098 1.0780771 10.600582 -127.1817 0 230600 -127.18171 -127.18171 0.38468068 0.02698583 1.124152 0.0029041919 -127.18171 0 230700 -127.18171 -127.18171 -0.0026499322 0.037709316 -0.074995486 0.029336373 -127.18171 0 230800 -127.18171 -127.18171 -0.029853773 -0.0014885302 -0.049866861 -0.038205929 -127.18171 0 230900 -127.18171 -127.18171 3.1024987e-06 -1.273797e-06 -4.4935924e-06 1.5074885e-05 -127.18171 0 231000 -127.18171 -127.18171 6.6446515e-07 3.0750257e-07 3.1195049e-07 1.3739424e-06 -127.18171 0 231017 -127.18171 -127.18171 1.7400462e-09 2.9279598e-09 2.3406673e-09 -4.8488562e-11 -127.18171 0 Loop time of 0.749724 on 1 procs for 484 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -127.181704594 -127.181706377 -127.181706377 Force two-norm initial, final = 0.0230576 4.48291e-11 Force max component initial, final = 0.0218966 1.01474e-11 Final line search alpha, max atom move = 0.5 5.07369e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61837 | 0.61837 | 0.61837 | 0.0 | 82.48 Neigh | 0.0079372 | 0.0079372 | 0.0079372 | 0.0 | 1.06 Comm | 0.038626 | 0.038626 | 0.038626 | 0.0 | 5.15 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.07 Other | | 0.08413 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 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 : 231017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231017 -127.18965 -127.18965 -22.37349 4.5746098 -2.2724042 -69.422676 -127.18965 0 231100 -127.18975 -127.18975 0.02920603 0.27487921 0.0095583255 -0.19681945 -127.18975 0 231200 -127.18975 -127.18975 0.059389164 0.10322032 0.0023563021 0.072590865 -127.18975 0 231300 -127.18975 -127.18975 7.5175489e-06 -6.4993644e-07 -7.108269e-05 9.4285273e-05 -127.18975 0 231400 -127.18975 -127.18975 4.2871355e-08 -8.8852477e-08 -2.2902535e-08 2.4036908e-07 -127.18975 0 231483 -127.18975 -127.18975 2.5260661e-09 2.0607648e-09 4.9792461e-10 5.019509e-09 -127.18975 0 Loop time of 0.895382 on 1 procs for 466 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 = -127.189645603 -127.189753597 -127.189753597 Force two-norm initial, final = 0.147042 2.45401e-11 Force max component initial, final = 0.143401 1.03684e-11 Final line search alpha, max atom move = 1 1.03684e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7323 | 0.7323 | 0.7323 | 0.0 | 81.79 Neigh | 0.037894 | 0.037894 | 0.037894 | 0.0 | 4.23 Comm | 0.02855 | 0.02855 | 0.02855 | 0.0 | 3.19 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.06 Other | | 0.09598 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 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 : 231483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231483 -127.20626 -127.20626 -44.088471 14.12823 -2.2781515 -144.11549 -127.20626 0 231500 -127.20667 -127.20667 -4.376616 12.395409 -22.659197 -2.8660595 -127.20667 0 231600 -127.20673 -127.20673 -1.0171407 -5.0228635 0.92913165 1.0423098 -127.20673 0 231700 -127.20673 -127.20673 -0.34392714 0.13582114 0.11104464 -1.2786472 -127.20673 0 231800 -127.20673 -127.20673 -0.48100252 -0.28882279 -0.74188161 -0.41230317 -127.20673 0 231900 -127.20673 -127.20673 0.041661092 -0.15984393 -0.32373634 0.60856355 -127.20673 0 232000 -127.20673 -127.20673 -0.011103076 -0.019731047 -0.0081983752 -0.005379806 -127.20673 0 232100 -127.20673 -127.20673 0.00067090215 0.0007679528 0.00098810041 0.00025665323 -127.20673 0 232131 -127.20673 -127.20673 -0.00056683005 -0.00046426098 -0.00045896474 -0.00077726444 -127.20673 0 Loop time of 1.4144 on 1 procs for 648 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 = -127.206257266 -127.206732357 -127.206732357 Force two-norm initial, final = 0.305906 2.53962e-06 Force max component initial, final = 0.297669 1.60543e-06 Final line search alpha, max atom move = 1 1.60543e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1416 | 1.1416 | 1.1416 | 0.0 | 80.71 Neigh | 0.10711 | 0.10711 | 0.10711 | 0.0 | 7.57 Comm | 0.057075 | 0.057075 | 0.057075 | 0.0 | 4.04 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.05 Other | | 0.1077 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51516 ave 51516 max 51516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51516 Ave neighs/atom = 444.103 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 : 232131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232131 -127.2318 -127.2318 -67.111265 18.430186 -2.5250325 -217.23895 -127.2318 0 232200 -127.23288 -127.23288 -5.5747149 -0.92169206 -6.2484869 -9.5539656 -127.23288 0 232300 -127.2329 -127.2329 -0.003288198 -0.18884109 0.20005345 -0.021076953 -127.2329 0 232400 -127.23291 -127.23291 0.023599168 -0.0064075127 -0.016667548 0.093872565 -127.23291 0 232500 -127.23291 -127.23291 0.061825574 0.025393186 0.17657246 -0.016488925 -127.23291 0 232600 -127.23291 -127.23291 0.018247549 0.017302788 0.022411952 0.015027907 -127.23291 0 232700 -127.23291 -127.23291 6.7249353e-05 8.6896857e-05 8.903341e-05 2.5817792e-05 -127.23291 0 232800 -127.23291 -127.23291 3.3999285e-06 -1.2649427e-06 6.0603546e-06 5.4043737e-06 -127.23291 0 232885 -127.23291 -127.23291 1.1115962e-06 2.017339e-06 7.5383419e-07 5.6361555e-07 -127.23291 0 Loop time of 1.84011 on 1 procs for 754 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 = -127.231800371 -127.232905257 -127.232905257 Force two-norm initial, final = 0.460628 4.60089e-09 Force max component initial, final = 0.448645 4.16533e-09 Final line search alpha, max atom move = 1 4.16533e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5075 | 1.5075 | 1.5075 | 0.0 | 81.92 Neigh | 0.093691 | 0.093691 | 0.093691 | 0.0 | 5.09 Comm | 0.054389 | 0.054389 | 0.054389 | 0.0 | 2.96 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.04 Other | | 0.1836 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51580 ave 51580 max 51580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51580 Ave neighs/atom = 444.655 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 : 232885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232885 -127.26667 -127.26667 -91.113507 22.197117 -4.652487 -290.88515 -127.26667 0 232900 -127.26833 -127.26833 -74.01998 -42.017607 -111.43321 -68.609125 -127.26833 0 233000 -127.26867 -127.26867 -0.73094152 -0.57350027 -1.2983851 -0.32093919 -127.26867 0 233100 -127.26868 -127.26868 -0.11151703 -0.18241087 0.028216868 -0.18035709 -127.26868 0 233200 -127.26868 -127.26868 0.19953284 0.087941215 0.28740695 0.22325036 -127.26868 0 233300 -127.26868 -127.26868 0.019975815 0.013017141 0.034606998 0.012303307 -127.26868 0 233400 -127.26868 -127.26868 -0.015153906 -0.024465429 0.00053845226 -0.021534741 -127.26868 0 233500 -127.26868 -127.26868 -0.00152604 0.0020530995 -0.011552332 0.0049211126 -127.26868 0 233600 -127.26868 -127.26868 4.0375464e-06 0.00015611528 -0.00030987956 0.00016587692 -127.26868 0 233700 -127.26868 -127.26868 -3.3481543e-08 2.0635685e-09 -1.5229536e-07 4.9787159e-08 -127.26868 0 233744 -127.26868 -127.26868 1.9051294e-08 2.1923894e-08 1.8840559e-08 1.6389429e-08 -127.26868 0 Loop time of 1.89067 on 1 procs for 859 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 = -127.266665363 -127.268677621 -127.268677621 Force two-norm initial, final = 0.616315 7.08433e-11 Force max component initial, final = 0.600618 4.52548e-11 Final line search alpha, max atom move = 1 4.52548e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 76.48 Neigh | 0.22169 | 0.22169 | 0.22169 | 0.0 | 11.73 Comm | 0.052428 | 0.052428 | 0.052428 | 0.0 | 2.77 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.05 Other | | 0.1693 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51612 ave 51612 max 51612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51612 Ave neighs/atom = 444.931 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 : 233744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233744 -127.31132 -127.31132 -112.1562 27.413949 -4.5967336 -359.2858 -127.31132 0 233800 -127.31438 -127.31438 3.3900445 -0.99536822 -14.505437 25.670938 -127.31438 0 233900 -127.31449 -127.31449 0.61442315 0.056832219 1.6048321 0.18160513 -127.31449 0 234000 -127.31449 -127.31449 -0.22767757 -0.48440073 0.029647504 -0.22827947 -127.31449 0 234100 -127.31449 -127.31449 0.12628557 0.12116973 0.15978977 0.097897219 -127.31449 0 234200 -127.31449 -127.31449 0.0045106993 0.023017662 -0.029619348 0.020133784 -127.31449 0 234300 -127.31449 -127.31449 0.00044235865 -0.00042797174 0.00083662093 0.00091842678 -127.31449 0 234311 -127.31449 -127.31449 -0.0031746958 -0.010386638 -0.014314381 0.015176931 -127.31449 0 Loop time of 1.41182 on 1 procs for 567 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 = -127.311320511 -127.314488431 -127.314488431 Force two-norm initial, final = 0.761471 4.82852e-05 Force max component initial, final = 0.741647 3.13286e-05 Final line search alpha, max atom move = 1 3.13286e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 71.72 Neigh | 0.18347 | 0.18347 | 0.18347 | 0.0 | 13.00 Comm | 0.063478 | 0.063478 | 0.063478 | 0.0 | 4.50 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.04 Other | | 0.1515 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51604 ave 51604 max 51604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51604 Ave neighs/atom = 444.862 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234311 -127.36619 -127.36619 -137.12606 25.91822 -6.4857962 -430.81061 -127.36619 0 234400 -127.37077 -127.37077 -0.90888543 2.6038683 -2.9052135 -2.4253111 -127.37077 0 234500 -127.37082 -127.37082 4.4734011 5.2186884 -0.10329234 8.3048072 -127.37082 0 234600 -127.37082 -127.37082 0.27461437 0.27670465 0.87645364 -0.32931517 -127.37082 0 234700 -127.37082 -127.37082 -0.0057572343 0.058395412 -0.0080349441 -0.067632171 -127.37082 0 234800 -127.37082 -127.37082 -0.0054412203 -0.0076814834 -0.014777477 0.0061353 -127.37082 0 234900 -127.37082 -127.37082 0.018444322 0.02253082 0.017109696 0.015692451 -127.37082 0 235000 -127.37082 -127.37082 -0.003776877 0.0023685058 -0.0032971509 -0.010401986 -127.37082 0 235087 -127.37082 -127.37082 -0.0058033191 -0.0075950676 -0.0029807893 -0.0068341005 -127.37082 0 Loop time of 1.78206 on 1 procs for 776 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 = -127.366194816 -127.370817132 -127.370817132 Force two-norm initial, final = 0.911946 2.19963e-05 Force max component initial, final = 0.888987 1.56654e-05 Final line search alpha, max atom move = 1 1.56654e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3222 | 1.3222 | 1.3222 | 0.0 | 74.19 Neigh | 0.27575 | 0.27575 | 0.27575 | 0.0 | 15.47 Comm | 0.046864 | 0.046864 | 0.046864 | 0.0 | 2.63 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.05 Other | | 0.1362 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51691 ave 51691 max 51691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51691 Ave neighs/atom = 445.612 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 : 235087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235087 -127.43168 -127.43168 -159.20831 24.62108 -5.5139471 -496.73207 -127.43168 0 235100 -127.43678 -127.43678 -2.7787421 24.328281 -30.650448 -2.0140597 -127.43678 0 235200 -127.43792 -127.43792 -18.66335 -31.886261 -9.7816648 -14.322126 -127.43792 0 235300 -127.43797 -127.43797 -0.46603899 -0.27459462 0.73116669 -1.854689 -127.43797 0 235400 -127.43797 -127.43797 0.64900806 0.56693647 0.54479175 0.83529598 -127.43797 0 235500 -127.43797 -127.43797 0.041328536 0.05168056 0.014794228 0.057510819 -127.43797 0 235600 -127.43797 -127.43797 -0.0064096605 -0.0076857849 -0.001577288 -0.0099659085 -127.43797 0 235700 -127.43797 -127.43797 0.000389461 3.0624088e-05 0.0013370871 -0.0001993282 -127.43797 0 235800 -127.43797 -127.43797 -9.9067634e-07 -4.9321726e-05 5.7492763e-05 -1.1143066e-05 -127.43797 0 235900 -127.43797 -127.43797 4.4105423e-09 -3.2526206e-10 7.1597046e-09 6.3971843e-09 -127.43797 0 235905 -127.43797 -127.43797 -4.0677124e-09 5.9701251e-09 -1.439679e-08 -3.7764725e-09 -127.43797 0 Loop time of 2.55742 on 1 procs for 818 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 = -127.431680443 -127.43796963 -127.43796963 Force two-norm initial, final = 1.05093 3.6398e-11 Force max component initial, final = 1.0246 2.96834e-11 Final line search alpha, max atom move = 1 2.96834e-11 Iterations, force evaluations = 818 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8924 | 1.8924 | 1.8924 | 0.0 | 74.00 Neigh | 0.27961 | 0.27961 | 0.27961 | 0.0 | 10.93 Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 4.66 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.04 Other | | 0.265 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51731 ave 51731 max 51731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51731 Ave neighs/atom = 445.957 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235905 -127.50787 -127.50787 -181.68239 17.579356 -5.132619 -557.4939 -127.50787 0 236000 -127.51593 -127.51593 12.125635 23.644709 6.8590551 5.8731395 -127.51593 0 236100 -127.51601 -127.51601 0.739295 2.3356637 0.34448014 -0.46225889 -127.51601 0 236200 -127.51601 -127.51601 0.60873458 0.031836303 1.0953337 0.69903371 -127.51601 0 236300 -127.51601 -127.51601 0.038598887 0.053705925 0.06018244 0.001908296 -127.51601 0 236400 -127.51601 -127.51601 0.082172013 0.094025368 0.039124185 0.11336649 -127.51601 0 236500 -127.51601 -127.51601 0.040449193 0.012512714 0.035561779 0.073273086 -127.51601 0 236600 -127.51601 -127.51601 0.038215158 0.052272045 0.053119232 0.0092541982 -127.51601 0 236692 -127.51601 -127.51601 -0.00081394121 -0.00091208631 0.015822878 -0.017352616 -127.51601 0 Loop time of 1.5358 on 1 procs for 787 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 = -127.50787258 -127.516011606 -127.516011606 Force two-norm initial, final = 1.1787 4.87444e-05 Force max component initial, final = 1.14938 3.57764e-05 Final line search alpha, max atom move = 1 3.57764e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0932 | 1.0932 | 1.0932 | 0.0 | 71.18 Neigh | 0.24395 | 0.24395 | 0.24395 | 0.0 | 15.88 Comm | 0.064276 | 0.064276 | 0.064276 | 0.0 | 4.19 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.05 Other | | 0.1334 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 236692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236692 -127.59429 -127.59429 -198.10889 11.095742 0.38516796 -605.80759 -127.59429 0 236700 -127.60085 -127.60085 39.480358 -6.0956549 -1.1506858 125.68741 -127.60085 0 236800 -127.60401 -127.60401 -1.3450959 -1.8902166 -0.66560763 -1.4794635 -127.60401 0 236900 -127.60412 -127.60412 0.91313916 0.31458572 1.026358 1.3984737 -127.60412 0 237000 -127.60412 -127.60412 -0.90442785 -1.6127727 -0.039748492 -1.0607624 -127.60412 0 237100 -127.60412 -127.60412 -0.14006773 0.32482275 -0.34062338 -0.40440256 -127.60412 0 237200 -127.60412 -127.60412 -0.084048001 0.12138038 -0.50886923 0.13534485 -127.60412 0 237300 -127.60412 -127.60412 -0.12988571 -0.35929219 0.14652863 -0.17689357 -127.60412 0 237400 -127.60412 -127.60412 0.031217639 0.14444074 -0.29947799 0.24869016 -127.60412 0 237500 -127.60412 -127.60412 0.014180001 0.015528322 0.0088508876 0.018160792 -127.60412 0 237600 -127.60412 -127.60412 0.0082103154 0.0076400093 0.0058357949 0.011155142 -127.60412 0 237700 -127.60412 -127.60412 -0.002619152 -0.0048744701 -0.0078772101 0.0048942244 -127.60412 0 237800 -127.60412 -127.60412 0.00018295468 0.0010548629 -0.00033593208 -0.00017006676 -127.60412 0 237900 -127.60412 -127.60412 3.4318911e-06 -2.1825695e-06 1.0333666e-05 2.1445768e-06 -127.60412 0 238000 -127.60412 -127.60412 7.6126462e-09 2.4906659e-08 1.321407e-08 -1.528279e-08 -127.60412 0 238072 -127.60412 -127.60412 1.6224451e-09 1.7545424e-09 2.1775007e-09 9.3529214e-10 -127.60412 0 Loop time of 3.887 on 1 procs for 1380 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 = -127.59428516 -127.604121883 -127.604121883 Force two-norm initial, final = 1.28066 8.79405e-12 Force max component initial, final = 1.24832 4.48464e-12 Final line search alpha, max atom move = 1 4.48464e-12 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2502 | 3.2502 | 3.2502 | 0.0 | 83.62 Neigh | 0.17872 | 0.17872 | 0.17872 | 0.0 | 4.60 Comm | 0.13388 | 0.13388 | 0.13388 | 0.0 | 3.44 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.01 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.04 Other | | 0.3223 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51766 ave 51766 max 51766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51766 Ave neighs/atom = 446.259 Neighbor list builds = 141 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238072 -127.68884 -127.68884 -212.13956 -6.1650938 6.5200134 -636.77359 -127.68884 0 238100 -127.69875 -127.69875 -0.75578406 -20.979024 1.6855139 17.026158 -127.69875 0 238200 -127.6999 -127.6999 -16.627184 -22.333002 -5.5973894 -21.95116 -127.6999 0 238300 -127.69993 -127.69993 6.3789137 2.903965 6.979658 9.2531183 -127.69993 0 238400 -127.69994 -127.69994 0.38023963 0.92826574 0.080407127 0.13204602 -127.69994 0 238500 -127.69994 -127.69994 0.13456566 0.32178029 0.26914939 -0.18723272 -127.69994 0 238600 -127.69994 -127.69994 0.083316981 0.097773782 0.11563313 0.036544033 -127.69994 0 238700 -127.69994 -127.69994 0.020390239 0.019640566 0.012777403 0.028752747 -127.69994 0 238766 -127.69994 -127.69994 0.021644347 -0.00071986894 0.041036155 0.024616754 -127.69994 0 Loop time of 1.51887 on 1 procs for 694 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 = -127.688839881 -127.699935918 -127.699935918 Force two-norm initial, final = 1.34629 0.000102449 Force max component initial, final = 1.31138 8.44652e-05 Final line search alpha, max atom move = 1 8.44652e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 69.09 Neigh | 0.26069 | 0.26069 | 0.26069 | 0.0 | 17.16 Comm | 0.075005 | 0.075005 | 0.075005 | 0.0 | 4.94 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.06 Other | | 0.1327 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51774 ave 51774 max 51774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51774 Ave neighs/atom = 446.328 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238766 -127.78717 -127.78717 -215.69936 -27.652655 16.759603 -636.20503 -127.78717 0 238800 -127.79767 -127.79767 0.84073698 -4.5422185 14.268623 -7.2041933 -127.79767 0 238900 -127.79844 -127.79844 2.7614221 -3.3555092 1.8002942 9.8394812 -127.79844 0 239000 -127.79846 -127.79846 1.2075225 2.7427885 -1.3431503 2.2229292 -127.79846 0 239100 -127.79847 -127.79847 0.56059005 0.674401 0.54893327 0.45843589 -127.79847 0 239200 -127.79847 -127.79847 0.086280002 0.35348291 0.22770493 -0.32234783 -127.79847 0 239300 -127.79847 -127.79847 0.038801568 0.049660205 0.034320696 0.032423804 -127.79847 0 239400 -127.79847 -127.79847 0.015181335 0.011713845 0.024230335 0.0095998263 -127.79847 0 239500 -127.79847 -127.79847 0.00053324306 -0.003710812 -0.0022233475 0.0075338887 -127.79847 0 239600 -127.79847 -127.79847 0.00017415134 1.1898996e-05 0.00082904496 -0.00031848992 -127.79847 0 239700 -127.79847 -127.79847 0.00025643991 0.00033143605 0.00031027408 0.00012760959 -127.79847 0 239745 -127.79847 -127.79847 -6.9045131e-07 7.3489087e-07 -4.4053227e-06 1.5990779e-06 -127.79847 0 Loop time of 2.51099 on 1 procs for 979 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 = -127.787173927 -127.798467587 -127.798467587 Force two-norm initial, final = 1.34697 2.33224e-08 Force max component initial, final = 1.30944 9.06213e-09 Final line search alpha, max atom move = 1 9.06213e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9272 | 1.9272 | 1.9272 | 0.0 | 76.75 Neigh | 0.20399 | 0.20399 | 0.20399 | 0.0 | 8.12 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 5.09 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.021289 | 0.021289 | 0.021289 | 0.0 | 0.85 Other | | 0.2303 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 Neighbor list builds = 153 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 : 239745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239745 -127.88174 -127.88174 -204.97467 -55.886174 31.787203 -590.82504 -127.88174 0 239800 -127.89114 -127.89114 -20.566972 12.176589 -35.311004 -38.5665 -127.89114 0 239900 -127.89154 -127.89154 -0.96380931 0.0435003 2.1752952 -5.1102234 -127.89154 0 240000 -127.89157 -127.89157 0.23279315 0.18493766 0.36279129 0.15065049 -127.89157 0 240100 -127.89157 -127.89157 -0.044715936 -0.17620925 0.046301332 -0.0042398868 -127.89157 0 240200 -127.89157 -127.89157 0.0066430246 -0.0019632506 0.00082184664 0.021070478 -127.89157 0 240300 -127.89157 -127.89157 2.8032361e-05 -0.00031647432 0.0003595133 4.1058104e-05 -127.89157 0 240400 -127.89157 -127.89157 2.8082388e-06 6.9777997e-06 8.1693061e-06 -6.7223894e-06 -127.89157 0 240500 -127.89157 -127.89157 -4.2984097e-08 -3.6327926e-08 -4.6058835e-08 -4.6565531e-08 -127.89157 0 240560 -127.89157 -127.89157 1.1995112e-08 3.1833699e-08 -1.4571785e-09 5.6088162e-09 -127.89157 0 Loop time of 1.7051 on 1 procs for 815 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 = -127.881743738 -127.891567289 -127.891567289 Force two-norm initial, final = 1.25653 6.70237e-11 Force max component initial, final = 1.21533 6.54422e-11 Final line search alpha, max atom move = 1 6.54422e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3096 | 1.3096 | 1.3096 | 0.0 | 76.81 Neigh | 0.18027 | 0.18027 | 0.18027 | 0.0 | 10.57 Comm | 0.053596 | 0.053596 | 0.053596 | 0.0 | 3.14 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.05 Other | | 0.1606 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 171 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240560 -127.96135 -127.96135 -169.34151 -85.483529 56.309359 -478.85035 -127.96135 0 240600 -127.96733 -127.96733 -54.203346 -45.211956 -51.889141 -65.508941 -127.96733 0 240700 -127.96779 -127.96779 -1.5514665 -2.4242065 -3.7490515 1.5188585 -127.96779 0 240800 -127.9678 -127.9678 -0.74622095 -0.93461586 -0.23622088 -1.0678261 -127.9678 0 240900 -127.9678 -127.9678 0.35887959 1.2975016 -0.22105451 0.00019170434 -127.9678 0 241000 -127.9678 -127.9678 0.038712527 0.21321604 -0.27227368 0.17519521 -127.9678 0 241100 -127.9678 -127.9678 -0.079994642 -0.11322253 0.070793291 -0.19755469 -127.9678 0 241200 -127.9678 -127.9678 0.083638367 0.070349042 0.061609734 0.11895633 -127.9678 0 241300 -127.9678 -127.9678 0.003233339 0.0096325231 0.0030673644 -0.0029998706 -127.9678 0 241400 -127.9678 -127.9678 0.00036554219 -0.0003618794 0.00073682902 0.00072167697 -127.9678 0 241460 -127.9678 -127.9678 4.2716842e-05 6.2258645e-05 -0.00013184019 0.00019773207 -127.9678 0 Loop time of 2.62772 on 1 procs for 900 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 = -127.961347472 -127.967798669 -127.967798669 Force two-norm initial, final = 1.0349 8.02287e-07 Force max component initial, final = 0.984488 4.06565e-07 Final line search alpha, max atom move = 1 4.06565e-07 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9229 | 1.9229 | 1.9229 | 0.0 | 73.18 Neigh | 0.30153 | 0.30153 | 0.30153 | 0.0 | 11.47 Comm | 0.13247 | 0.13247 | 0.13247 | 0.0 | 5.04 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.04 Other | | 0.2695 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241460 -128.01308 -128.01308 -111.58391 -114.01873 84.213373 -304.94638 -128.01308 0 241500 -128.01546 -128.01546 4.3271343 5.3513941 -5.9494806 13.579489 -128.01546 0 241600 -128.01563 -128.01563 0.23137446 2.0391667 -0.53854561 -0.8064977 -128.01563 0 241700 -128.01564 -128.01564 -0.069644716 0.028457856 -0.22178655 -0.015605451 -128.01564 0 241800 -128.01564 -128.01564 0.04597528 0.10060366 -0.004003297 0.041325476 -128.01564 0 241900 -128.01564 -128.01564 0.0020930743 0.055281492 -0.026527718 -0.022474551 -128.01564 0 241977 -128.01564 -128.01564 -0.016828515 0.017169958 -0.023775943 -0.04387956 -128.01564 0 Loop time of 1.29761 on 1 procs for 517 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 = -128.013075315 -128.015637833 -128.015637833 Force two-norm initial, final = 0.707965 0.000112295 Force max component initial, final = 0.626701 9.01833e-05 Final line search alpha, max atom move = 1 9.01833e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0239 | 1.0239 | 1.0239 | 0.0 | 78.90 Neigh | 0.11193 | 0.11193 | 0.11193 | 0.0 | 8.63 Comm | 0.035187 | 0.035187 | 0.035187 | 0.0 | 2.71 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.05 Other | | 0.1259 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 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 : 241977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241977 -128.02899 -128.02899 -36.99957 -133.70582 114.92325 -92.21614 -128.02899 0 242000 -128.02922 -128.02922 -7.5929229 -21.805998 11.752549 -12.72532 -128.02922 0 242100 -128.02924 -128.02924 0.15972666 0.81386705 -0.60052614 0.26583907 -128.02924 0 242200 -128.02924 -128.02924 0.15096315 -0.95448403 2.5554609 -1.1480874 -128.02924 0 242300 -128.02924 -128.02924 0.07321454 -0.22714053 0.88828427 -0.44150012 -128.02924 0 242400 -128.02924 -128.02924 -0.012656038 0.0056460811 -0.010980389 -0.032633807 -128.02924 0 242500 -128.02924 -128.02924 -0.0016431755 -0.003554719 0.0011201146 -0.0024949222 -128.02924 0 242600 -128.02924 -128.02924 -0.001161119 -0.0056653043 0.0011760799 0.0010058675 -128.02924 0 242700 -128.02924 -128.02924 -0.00056899961 0.0022077743 0.0032157775 -0.0071305507 -128.02924 0 242800 -128.02924 -128.02924 -1.0424441e-06 -1.0719404e-06 -8.1615273e-07 -1.2392391e-06 -128.02924 0 242900 -128.02924 -128.02924 -9.2517524e-08 -1.1385353e-07 -9.6401748e-08 -6.7297294e-08 -128.02924 0 243000 -128.02924 -128.02924 -7.843355e-09 -1.3308244e-09 -1.8912207e-08 -3.2870333e-09 -128.02924 0 243047 -128.02924 -128.02924 1.248848e-10 5.1787429e-10 5.8374723e-11 -2.0159461e-10 -128.02924 0 Loop time of 3.52087 on 1 procs for 1070 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 = -128.028994553 -128.029243631 -128.029243631 Force two-norm initial, final = 0.411152 1.85403e-12 Force max component initial, final = 0.274713 1.06413e-12 Final line search alpha, max atom move = 1 1.06413e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0009 | 3.0009 | 3.0009 | 0.0 | 85.23 Neigh | 0.061369 | 0.061369 | 0.061369 | 0.0 | 1.74 Comm | 0.075111 | 0.075111 | 0.075111 | 0.0 | 2.13 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.04 Other | | 0.3819 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51881 ave 51881 max 51881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51881 Ave neighs/atom = 447.25 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 : 243047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243047 -128.01126 -128.01126 41.568487 -133.85581 136.01493 122.54634 -128.01126 0 243100 -128.01169 -128.01169 -6.6445427 -4.5635408 -0.031841946 -15.338245 -128.01169 0 243200 -128.0117 -128.0117 -2.4854455 -3.0194413 0.73127913 -5.1681745 -128.0117 0 243300 -128.0117 -128.0117 0.24930499 0.40329203 0.22728316 0.11733977 -128.0117 0 243400 -128.0117 -128.0117 0.042845559 0.1428655 0.0094733496 -0.023802177 -128.0117 0 243500 -128.0117 -128.0117 0.030459525 -0.008580083 0.072456955 0.027501701 -128.0117 0 243600 -128.0117 -128.0117 -0.034797761 -0.038223228 -0.03338531 -0.032784745 -128.0117 0 243700 -128.0117 -128.0117 0.0031495909 0.020938999 -0.0027258274 -0.008764399 -128.0117 0 243800 -128.0117 -128.0117 0.0036241077 0.001477902 0.0066937168 0.0027007043 -128.0117 0 243900 -128.0117 -128.0117 4.9613858e-06 0.00022727733 -0.00020353668 -8.8564988e-06 -128.0117 0 243943 -128.0117 -128.0117 -4.5795053e-05 3.9782608e-05 -0.00017010201 -7.0657542e-06 -128.0117 0 Loop time of 2.13212 on 1 procs for 896 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 = -128.011260631 -128.011702457 -128.011702457 Force two-norm initial, final = 0.470166 4.84504e-07 Force max component initial, final = 0.279435 3.49428e-07 Final line search alpha, max atom move = 1 3.49428e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7161 | 1.7161 | 1.7161 | 0.0 | 80.49 Neigh | 0.10395 | 0.10395 | 0.10395 | 0.0 | 4.88 Comm | 0.12796 | 0.12796 | 0.12796 | 0.0 | 6.00 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.05 Other | | 0.1828 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 243943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243943 -127.96705 -127.96705 109.64736 21.574587 6.4396887 300.92779 -127.96705 0 244000 -127.96914 -127.96914 -2.3239829 3.5937732 -19.408682 8.8429606 -127.96914 0 244100 -127.9692 -127.9692 1.5857718 2.7413651 -0.16238942 2.1783397 -127.9692 0 244200 -127.9692 -127.9692 -0.05489845 -0.24045925 -0.22008491 0.29584881 -127.9692 0 244300 -127.9692 -127.9692 -0.31896935 -0.22883776 -0.25020835 -0.47786196 -127.9692 0 244400 -127.9692 -127.9692 -0.00025164116 -0.00033823994 -0.00077059077 0.00035390722 -127.9692 0 244500 -127.9692 -127.9692 -0.00025421917 -0.00014118898 -0.00036746555 -0.00025400299 -127.9692 0 244600 -127.9692 -127.9692 -3.1802249e-06 -7.8666986e-06 1.2945019e-05 -1.4618995e-05 -127.9692 0 244700 -127.9692 -127.9692 5.1231458e-08 1.4155473e-06 -2.3076122e-07 -1.0310917e-06 -127.9692 0 244800 -127.9692 -127.9692 6.5019186e-11 -2.5923464e-09 8.2955448e-09 -5.5081409e-09 -127.9692 0 244836 -127.9692 -127.9692 -4.3428458e-09 -5.5580595e-09 -1.8349576e-09 -5.6355203e-09 -127.9692 0 Loop time of 1.64428 on 1 procs for 893 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 = -127.967051861 -127.969203487 -127.969203487 Force two-norm initial, final = 0.638193 1.70545e-11 Force max component initial, final = 0.618292 1.15782e-11 Final line search alpha, max atom move = 1 1.15782e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.332 | 1.332 | 1.332 | 0.0 | 81.01 Neigh | 0.10054 | 0.10054 | 0.10054 | 0.0 | 6.11 Comm | 0.067332 | 0.067332 | 0.067332 | 0.0 | 4.09 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.06 Other | | 0.1432 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 244836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244836 -127.92103 -127.92103 115.42952 -111.93905 128.08539 330.1422 -127.92103 0 244900 -127.92357 -127.92357 -9.2969763 -15.268821 -5.8372288 -6.7848794 -127.92357 0 245000 -127.92364 -127.92364 0.021166719 -0.24139928 0.63089619 -0.32599675 -127.92364 0 245100 -127.92365 -127.92365 -0.12974025 -0.15069751 0.077942058 -0.31646531 -127.92365 0 245200 -127.92365 -127.92365 6.3022005e-05 -0.025713657 0.0069287948 0.018973929 -127.92365 0 245300 -127.92365 -127.92365 -4.3733969e-05 5.8402268e-05 -0.00015088418 -3.8719998e-05 -127.92365 0 245400 -127.92365 -127.92365 -7.6568483e-05 0.00067369125 -0.000837158 -6.62387e-05 -127.92365 0 245500 -127.92365 -127.92365 -1.0804649e-06 1.0084526e-07 -2.9005184e-06 -4.4172145e-07 -127.92365 0 245600 -127.92365 -127.92365 -6.8731732e-07 -1.1218408e-06 -2.7951409e-07 -6.6059706e-07 -127.92365 0 245700 -127.92365 -127.92365 2.7729294e-09 2.4143107e-09 9.4760642e-09 -3.5715866e-09 -127.92365 0 245718 -127.92365 -127.92365 -6.7760542e-10 1.0196569e-09 -4.3151252e-09 1.2626521e-09 -127.92365 0 Loop time of 2.01983 on 1 procs for 882 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 = -127.921031896 -127.923646409 -127.923646409 Force two-norm initial, final = 0.781115 9.91135e-12 Force max component initial, final = 0.678467 8.86886e-12 Final line search alpha, max atom move = 1 8.86886e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6118 | 1.6118 | 1.6118 | 0.0 | 79.80 Neigh | 0.12986 | 0.12986 | 0.12986 | 0.0 | 6.43 Comm | 0.051283 | 0.051283 | 0.051283 | 0.0 | 2.54 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.05 Other | | 0.2257 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 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 : 245718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245718 -127.86734 -127.86734 133.93186 -102.15291 119.4122 384.53628 -127.86734 0 245800 -127.87076 -127.87076 1.034932 -0.66389603 0.59846901 3.1702231 -127.87076 0 245900 -127.87083 -127.87083 -0.099412606 -0.29732314 -0.94743263 0.94651795 -127.87083 0 246000 -127.87083 -127.87083 0.025659703 -0.41539231 0.61803246 -0.12566105 -127.87083 0 246100 -127.87083 -127.87083 -0.00033268491 0.0041641511 -0.0077344678 0.0025722619 -127.87083 0 246200 -127.87083 -127.87083 -2.6693797e-05 2.6944763e-05 0.00022950215 -0.00033652831 -127.87083 0 246300 -127.87083 -127.87083 -7.2740852e-06 -1.1029632e-05 -6.355184e-06 -4.43744e-06 -127.87083 0 246400 -127.87083 -127.87083 -2.9719359e-08 -7.2632579e-08 3.8562879e-09 -2.0381785e-08 -127.87083 0 246500 -127.87083 -127.87083 -1.1763886e-09 -4.128633e-09 1.740627e-09 -1.1411599e-09 -127.87083 0 246591 -127.87083 -127.87083 -4.8379491e-10 -1.5811468e-09 5.0633327e-10 -3.765712e-10 -127.87083 0 Loop time of 1.9722 on 1 procs for 873 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 = -127.86734165 -127.870830417 -127.870830417 Force two-norm initial, final = 0.875709 4.01434e-12 Force max component initial, final = 0.790442 3.25162e-12 Final line search alpha, max atom move = 1 3.25162e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5321 | 1.5321 | 1.5321 | 0.0 | 77.69 Neigh | 0.18183 | 0.18183 | 0.18183 | 0.0 | 9.22 Comm | 0.072248 | 0.072248 | 0.072248 | 0.0 | 3.66 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.05 Other | | 0.1848 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 246591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246591 -127.8153 -127.8153 135.66154 -86.165431 104.47827 388.67178 -127.8153 0 246600 -127.81763 -127.81763 41.338281 111.07798 -30.303061 43.239929 -127.81763 0 246700 -127.81871 -127.81871 0.54367379 -0.42504152 2.2722928 -0.21622989 -127.81871 0 246800 -127.81873 -127.81873 -0.2756279 -0.31398724 -0.19118513 -0.32171134 -127.81873 0 246900 -127.81873 -127.81873 0.09166668 0.18467773 -0.019967352 0.11028967 -127.81873 0 247000 -127.81873 -127.81873 0.011203218 0.0098307452 0.013727515 0.010051394 -127.81873 0 247100 -127.81873 -127.81873 6.8430806e-06 6.5009364e-05 1.2230274e-05 -5.6710396e-05 -127.81873 0 247200 -127.81873 -127.81873 1.4506048e-07 5.1713573e-08 1.4238398e-06 -1.040372e-06 -127.81873 0 247300 -127.81873 -127.81873 2.0034956e-09 5.166843e-10 -5.328598e-09 1.08224e-08 -127.81873 0 247359 -127.81873 -127.81873 -2.2670631e-09 -2.5448071e-09 -1.9822514e-09 -2.2741307e-09 -127.81873 0 Loop time of 1.64678 on 1 procs for 768 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 = -127.815304557 -127.818730824 -127.818730824 Force two-norm initial, final = 0.867894 1.20033e-11 Force max component initial, final = 0.799172 5.23469e-12 Final line search alpha, max atom move = 1 5.23469e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2527 | 1.2527 | 1.2527 | 0.0 | 76.07 Neigh | 0.19085 | 0.19085 | 0.19085 | 0.0 | 11.59 Comm | 0.050251 | 0.050251 | 0.050251 | 0.0 | 3.05 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.06 Other | | 0.1519 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51803 ave 51803 max 51803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51803 Ave neighs/atom = 446.578 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 : 247359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247359 -127.76957 -127.76957 121.46496 -69.131032 87.530408 345.99552 -127.76957 0 247400 -127.77215 -127.77215 -10.00882 5.309407 -26.629934 -8.7059329 -127.77215 0 247500 -127.77229 -127.77229 1.363348 -2.4868079 6.6314012 -0.054549194 -127.77229 0 247600 -127.7723 -127.7723 0.0069526497 -0.19347504 0.14436325 0.069969743 -127.7723 0 247700 -127.7723 -127.7723 0.0009811479 -0.0055304393 -0.010212475 0.018686358 -127.7723 0 247800 -127.7723 -127.7723 -0.00058890838 -0.00071041855 -0.00083771729 -0.00021858929 -127.7723 0 247900 -127.7723 -127.7723 -4.1832584e-07 4.6735717e-06 -6.8523311e-06 9.2378188e-07 -127.7723 0 248000 -127.7723 -127.7723 -3.4659637e-08 -3.8146405e-07 3.9609121e-07 -1.1860608e-07 -127.7723 0 248044 -127.7723 -127.7723 5.4903995e-09 2.0529402e-08 7.5958102e-09 -1.1654014e-08 -127.7723 0 Loop time of 1.81198 on 1 procs for 685 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 = -127.769573676 -127.772304444 -127.772304444 Force two-norm initial, final = 0.767022 5.59943e-11 Force max component initial, final = 0.711629 4.22388e-11 Final line search alpha, max atom move = 1 4.22388e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4095 | 1.4095 | 1.4095 | 0.0 | 77.79 Neigh | 0.12709 | 0.12709 | 0.12709 | 0.0 | 7.01 Comm | 0.072111 | 0.072111 | 0.072111 | 0.0 | 3.98 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.05 Other | | 0.2023 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51807 ave 51807 max 51807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51807 Ave neighs/atom = 446.612 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 : 248044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248044 -127.7325 -127.7325 101.3802 -50.915211 69.041064 286.01476 -127.7325 0 248100 -127.73427 -127.73427 -9.5110878 8.3108342 -3.2025753 -33.641522 -127.73427 0 248200 -127.73434 -127.73434 0.28465334 0.22582699 0.31303293 0.3151001 -127.73434 0 248300 -127.73435 -127.73435 -0.033225331 -0.10201223 0.041499977 -0.039163738 -127.73435 0 248400 -127.73435 -127.73435 -0.016664446 -0.32922049 0.37160744 -0.092380284 -127.73435 0 248500 -127.73435 -127.73435 -0.010591759 -0.014352136 -0.020100488 0.002677348 -127.73435 0 248600 -127.73435 -127.73435 -0.0020732722 -0.0012025859 -0.0051294535 0.00011222272 -127.73435 0 248700 -127.73435 -127.73435 -0.0037800949 -0.002085046 -0.0034773831 -0.0057778558 -127.73435 0 248784 -127.73435 -127.73435 -0.00027028677 -0.00026419797 -0.00026953057 -0.00027713178 -127.73435 0 Loop time of 2.34208 on 1 procs for 740 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 = -127.732498263 -127.734345749 -127.734345749 Force two-norm initial, final = 0.629904 9.6467e-07 Force max component initial, final = 0.58842 5.70132e-07 Final line search alpha, max atom move = 1 5.70132e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7933 | 1.7933 | 1.7933 | 0.0 | 76.57 Neigh | 0.15887 | 0.15887 | 0.15887 | 0.0 | 6.78 Comm | 0.11256 | 0.11256 | 0.11256 | 0.0 | 4.81 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.013008 | 0.013008 | 0.013008 | 0.0 | 0.56 Other | | 0.2642 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51793 ave 51793 max 51793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51793 Ave neighs/atom = 446.491 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 : 248784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248784 -127.70537 -127.70537 73.135402 -38.773876 49.096828 209.08325 -127.70537 0 248800 -127.70621 -127.70621 -77.977623 -103.37417 -89.813668 -40.745036 -127.70621 0 248900 -127.70637 -127.70637 -0.9046666 -0.75438218 -0.35037009 -1.6092475 -127.70637 0 249000 -127.70638 -127.70638 -0.14859182 -0.10850011 -0.15469043 -0.18258492 -127.70638 0 249100 -127.70638 -127.70638 0.18130762 0.72637896 0.11471554 -0.29717164 -127.70638 0 249200 -127.70638 -127.70638 0.0065079153 -0.099044637 0.082092457 0.036475926 -127.70638 0 249300 -127.70638 -127.70638 0.0038873234 0.045083852 -0.0244626 -0.0089592813 -127.70638 0 249400 -127.70638 -127.70638 0.0018142956 0.0010985868 -0.0071405508 0.011484851 -127.70638 0 249500 -127.70638 -127.70638 0.038649382 0.070970465 -0.0022518539 0.047229536 -127.70638 0 249600 -127.70638 -127.70638 -0.0002757675 -0.0028308348 0.0022101373 -0.00020660501 -127.70638 0 249700 -127.70638 -127.70638 -1.3302561e-05 1.3795353e-05 0.00012558813 -0.00017929116 -127.70638 0 249800 -127.70638 -127.70638 -3.3006909e-07 1.5744192e-06 1.5251853e-07 -2.717145e-06 -127.70638 0 249900 -127.70638 -127.70638 -7.0409578e-09 -1.0716881e-08 -4.6732133e-09 -5.732779e-09 -127.70638 0 249985 -127.70638 -127.70638 -7.0790434e-09 -4.8564639e-08 8.0313146e-09 1.9296195e-08 -127.70638 0 Loop time of 3.61994 on 1 procs for 1201 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 = -127.705373423 -127.706377853 -127.706377853 Force two-norm initial, final = 0.460499 1.09191e-10 Force max component initial, final = 0.430246 9.99556e-11 Final line search alpha, max atom move = 1 9.99556e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0458 | 3.0458 | 3.0458 | 0.0 | 84.14 Neigh | 0.11662 | 0.11662 | 0.11662 | 0.0 | 3.22 Comm | 0.10234 | 0.10234 | 0.10234 | 0.0 | 2.83 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.04 Other | | 0.3536 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51777 ave 51777 max 51777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51777 Ave neighs/atom = 446.353 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 : 249985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249985 -127.68868 -127.68868 44.250195 -24.365231 28.512977 128.60284 -127.68868 0 250000 -127.68899 -127.68899 -1.7246995 -7.5512377 -21.753153 24.130293 -127.68899 0 250100 -127.68906 -127.68906 0.04218979 0.086470615 1.233098 -1.1929992 -127.68906 0 250200 -127.68906 -127.68906 -0.15712753 -0.24400635 -0.054860064 -0.17251617 -127.68906 0 250300 -127.68906 -127.68906 -0.039949127 -0.058617424 0.020416709 -0.081646665 -127.68906 0 250400 -127.68906 -127.68906 0.0013365699 0.016099842 -0.016479206 0.0043890737 -127.68906 0 250500 -127.68906 -127.68906 0.0066280916 0.0066890257 0.0085524478 0.0046428013 -127.68906 0 250600 -127.68906 -127.68906 -2.1775504e-05 -3.7874256e-05 -1.6011482e-05 -1.1440774e-05 -127.68906 0 250700 -127.68906 -127.68906 3.8209856e-06 6.2126053e-06 1.2900307e-06 3.9603209e-06 -127.68906 0 250753 -127.68906 -127.68906 -2.9725015e-09 3.3318137e-10 -3.3376588e-09 -5.9130272e-09 -127.68906 0 Loop time of 1.65786 on 1 procs for 768 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 = -127.688677922 -127.689063779 -127.689063779 Force two-norm initial, final = 0.282717 4.60349e-11 Force max component initial, final = 0.26468 1.28987e-11 Final line search alpha, max atom move = 1 1.28987e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3257 | 1.3257 | 1.3257 | 0.0 | 79.96 Neigh | 0.1076 | 0.1076 | 0.1076 | 0.0 | 6.49 Comm | 0.090137 | 0.090137 | 0.090137 | 0.0 | 5.44 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.06 Other | | 0.1333 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51825 ave 51825 max 51825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51825 Ave neighs/atom = 446.767 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 : 250753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250753 -127.68265 -127.68265 16.484023 -8.552829 10.532585 47.472314 -127.68265 0 250800 -127.6827 -127.6827 -0.2159815 -0.085194331 -0.11465974 -0.44809043 -127.6827 0 250900 -127.6827 -127.6827 -0.24261393 -0.41806312 -0.11438388 -0.19539479 -127.6827 0 251000 -127.6827 -127.6827 -0.017436375 -0.021752818 -0.011521235 -0.019035073 -127.6827 0 251100 -127.6827 -127.6827 -0.019648169 -0.025826799 -0.012895942 -0.020221766 -127.6827 0 251200 -127.6827 -127.6827 0.00024767815 -0.0025706918 0.0030628906 0.00025083563 -127.6827 0 251300 -127.6827 -127.6827 2.7366114e-05 1.9029412e-05 4.0670702e-05 2.2398228e-05 -127.6827 0 251400 -127.6827 -127.6827 2.7254899e-08 -1.3789836e-07 1.819187e-08 2.0147119e-07 -127.6827 0 251500 -127.6827 -127.6827 2.2532721e-09 3.6474793e-10 2.6487535e-09 3.746315e-09 -127.6827 0 251564 -127.6827 -127.6827 -2.4722595e-09 -1.496323e-09 -3.2987617e-09 -2.6216938e-09 -127.6827 0 Loop time of 1.40771 on 1 procs for 811 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 = -127.682647327 -127.682700946 -127.682700946 Force two-norm initial, final = 0.104227 9.47144e-12 Force max component initial, final = 0.0977141 6.79021e-12 Final line search alpha, max atom move = 1 6.79021e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 82.26 Neigh | 0.057429 | 0.057429 | 0.057429 | 0.0 | 4.08 Comm | 0.046638 | 0.046638 | 0.046638 | 0.0 | 3.31 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.06 Other | | 0.1445 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51844 ave 51844 max 51844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51844 Ave neighs/atom = 446.931 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 : 251564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251564 -127.68727 -127.68727 -12.851136 4.0826187 -7.7510548 -34.88497 -127.68727 0 251600 -127.68729 -127.68729 -0.24781838 -1.1318009 -0.25400173 0.64234744 -127.68729 0 251700 -127.68729 -127.68729 -0.63998413 -1.2677007 -1.4321575 0.77990581 -127.68729 0 251800 -127.68729 -127.68729 0.54034003 0.51589232 0.2647409 0.84038687 -127.68729 0 251900 -127.68729 -127.68729 -0.26566895 -0.40827604 -0.54992359 0.16119279 -127.68729 0 252000 -127.68729 -127.68729 0.001046142 0.0033274531 0.0022164058 -0.0024054329 -127.68729 0 252100 -127.68729 -127.68729 -3.1291933e-05 -7.7701784e-06 5.4462447e-06 -9.1551867e-05 -127.68729 0 252200 -127.68729 -127.68729 -1.0477032e-06 -9.9219975e-06 4.7795398e-06 1.9993481e-06 -127.68729 0 252300 -127.68729 -127.68729 9.1405115e-08 -3.4326158e-07 4.9650432e-07 1.2097261e-07 -127.68729 0 252349 -127.68729 -127.68729 1.573178e-08 3.89505e-08 8.5345658e-08 -7.7100819e-08 -127.68729 0 Loop time of 1.54757 on 1 procs for 785 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 = -127.687266313 -127.687292919 -127.687292919 Force two-norm initial, final = 0.0757059 2.55456e-10 Force max component initial, final = 0.0718079 1.75672e-10 Final line search alpha, max atom move = 1 1.75672e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.317 | 1.317 | 1.317 | 0.0 | 85.10 Neigh | 0.070618 | 0.070618 | 0.070618 | 0.0 | 4.56 Comm | 0.046472 | 0.046472 | 0.046472 | 0.0 | 3.00 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.05 Other | | 0.1126 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51934 ave 51934 max 51934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51934 Ave neighs/atom = 447.707 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 : 252349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252349 -127.70257 -127.70257 -35.329128 22.146677 -20.565067 -107.569 -127.70257 0 252400 -127.70285 -127.70285 2.6749721 5.1285823 4.7326624 -1.8363284 -127.70285 0 252500 -127.70286 -127.70286 0.0062303652 -0.07146058 0.0058803319 0.084271343 -127.70286 0 252600 -127.70286 -127.70286 0.070060016 0.047798003 0.060905621 0.10147642 -127.70286 0 252700 -127.70286 -127.70286 -0.017699787 -0.040065108 0.00980404 -0.022838294 -127.70286 0 252764 -127.70286 -127.70286 0.0016885416 0.0024954944 0.0012259163 0.0013442141 -127.70286 0 Loop time of 1.07269 on 1 procs for 415 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 = -127.702568567 -127.702858457 -127.702858457 Force two-norm initial, final = 0.236018 7.37301e-06 Force max component initial, final = 0.221415 5.13607e-06 Final line search alpha, max atom move = 1 5.13607e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89694 | 0.89694 | 0.89694 | 0.0 | 83.62 Neigh | 0.057337 | 0.057337 | 0.057337 | 0.0 | 5.35 Comm | 0.037589 | 0.037589 | 0.037589 | 0.0 | 3.50 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.04 Other | | 0.08027 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51934 ave 51934 max 51934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51934 Ave neighs/atom = 447.707 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 : 252764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252764 -127.72839 -127.72839 -64.920758 35.167883 -44.31071 -185.61945 -127.72839 0 252800 -127.72918 -127.72918 -16.591073 -48.585985 -6.464979 5.2777464 -127.72918 0 252900 -127.72924 -127.72924 0.48588678 1.2548772 0.2919459 -0.08916281 -127.72924 0 253000 -127.72924 -127.72924 0.14875212 -0.10880918 0.13170244 0.42336309 -127.72924 0 253100 -127.72924 -127.72924 -0.3947488 -0.080076374 -0.83905598 -0.26511404 -127.72924 0 253200 -127.72924 -127.72924 -0.011317609 -0.030950195 -0.031040755 0.028038122 -127.72924 0 253300 -127.72924 -127.72924 -9.6137984e-07 0.00026753778 -0.00018125576 -8.9166156e-05 -127.72924 0 253400 -127.72924 -127.72924 6.2953722e-06 2.7160263e-05 -9.4676181e-06 1.1934718e-06 -127.72924 0 253500 -127.72924 -127.72924 -8.7595133e-07 -8.8863465e-07 -8.1611245e-07 -9.2310691e-07 -127.72924 0 253558 -127.72924 -127.72924 -9.7771517e-09 -2.9580745e-08 -2.7499265e-08 2.7748555e-08 -127.72924 0 Loop time of 1.50671 on 1 procs for 794 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 = -127.728394589 -127.729237107 -127.729237107 Force two-norm initial, final = 0.409164 1.24483e-10 Force max component initial, final = 0.382037 6.08705e-11 Final line search alpha, max atom move = 1 6.08705e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1677 | 1.1677 | 1.1677 | 0.0 | 77.50 Neigh | 0.13172 | 0.13172 | 0.13172 | 0.0 | 8.74 Comm | 0.049142 | 0.049142 | 0.049142 | 0.0 | 3.26 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.06 Other | | 0.157 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51974 ave 51974 max 51974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51974 Ave neighs/atom = 448.052 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 : 253558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253558 -127.76413 -127.76413 -87.03317 46.725178 -58.187505 -249.63718 -127.76413 0 253600 -127.76561 -127.76561 -1.1337346 3.1414439 -3.3170033 -3.2256444 -127.76561 0 253700 -127.7657 -127.7657 2.3622763 -3.3286409 5.1391746 5.2762954 -127.7657 0 253800 -127.76571 -127.76571 0.013142046 0.30168814 -0.060049187 -0.20221281 -127.76571 0 253900 -127.76571 -127.76571 -0.021895905 0.032589466 -0.30425776 0.20598057 -127.76571 0 254000 -127.76571 -127.76571 -0.0086193316 0.0045898603 -0.022108157 -0.0083396977 -127.76571 0 254062 -127.76571 -127.76571 -0.00089931329 -0.0024180871 0.00020622677 -0.00048607955 -127.76571 0 Loop time of 1.44424 on 1 procs for 504 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 = -127.764127229 -127.765706813 -127.765706813 Force two-norm initial, final = 0.549752 1.33121e-05 Force max component initial, final = 0.513715 4.97473e-06 Final line search alpha, max atom move = 1 4.97473e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 77.03 Neigh | 0.097953 | 0.097953 | 0.097953 | 0.0 | 6.78 Comm | 0.088794 | 0.088794 | 0.088794 | 0.0 | 6.15 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.04 Other | | 0.1443 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51974 ave 51974 max 51974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51974 Ave neighs/atom = 448.052 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 : 254062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254062 -127.80857 -127.80857 -106.25812 60.144078 -74.611222 -304.30723 -127.80857 0 254100 -127.81079 -127.81079 8.2589697 -0.6261955 -1.8968625 27.299967 -127.81079 0 254200 -127.81097 -127.81097 -0.52457674 -0.46480515 -0.62055457 -0.4883705 -127.81097 0 254300 -127.81097 -127.81097 0.11289034 -0.053752077 0.10207632 0.29034679 -127.81097 0 254400 -127.81097 -127.81097 0.11568853 0.073892737 0.19070036 0.082472496 -127.81097 0 254500 -127.81097 -127.81097 0.00057577872 0.00023644951 0.0005347185 0.00095616814 -127.81097 0 254600 -127.81097 -127.81097 3.6514761e-05 3.9981117e-05 2.575738e-05 4.3805785e-05 -127.81097 0 254700 -127.81097 -127.81097 6.9803835e-09 6.3841202e-08 4.5928724e-08 -8.8828776e-08 -127.81097 0 254746 -127.81097 -127.81097 1.1863553e-08 1.7303766e-08 1.584199e-08 2.4449039e-09 -127.81097 0 Loop time of 1.75457 on 1 procs for 684 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.808566513 -127.810969105 -127.810969105 Force two-norm initial, final = 0.673084 6.88948e-11 Force max component initial, final = 0.626084 3.55888e-11 Final line search alpha, max atom move = 1 3.55888e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2473 | 1.2473 | 1.2473 | 0.0 | 71.09 Neigh | 0.19079 | 0.19079 | 0.19079 | 0.0 | 10.87 Comm | 0.067722 | 0.067722 | 0.067722 | 0.0 | 3.86 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.04 Other | | 0.2478 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51950 ave 51950 max 51950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51950 Ave neighs/atom = 447.845 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 : 254746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254746 -127.85952 -127.85952 -119.72262 72.293807 -90.521672 -340.94 -127.85952 0 254800 -127.86248 -127.86248 1.9320876 -9.4208623 4.7059397 10.511185 -127.86248 0 254900 -127.86261 -127.86261 -0.29547184 -1.1381359 -0.15903729 0.41075767 -127.86261 0 255000 -127.86262 -127.86262 0.4233652 -0.64386724 0.71629676 1.1976661 -127.86262 0 255100 -127.86262 -127.86262 0.17899572 0.035468496 0.18836134 0.31315732 -127.86262 0 255200 -127.86262 -127.86262 -0.0035841262 0.0076360684 -0.0034899515 -0.014898496 -127.86262 0 255300 -127.86262 -127.86262 -0.0035405865 -0.0012845995 -0.0088658255 -0.00047133446 -127.86262 0 255384 -127.86262 -127.86262 6.0302908e-05 2.255702e-05 0.00011423001 4.4121689e-05 -127.86262 0 Loop time of 2.3844 on 1 procs for 638 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 = -127.859520913 -127.86261618 -127.86261618 Force two-norm initial, final = 0.759488 3.17207e-07 Force max component initial, final = 0.701268 2.34903e-07 Final line search alpha, max atom move = 1 2.34903e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7071 | 1.7071 | 1.7071 | 0.0 | 71.59 Neigh | 0.25817 | 0.25817 | 0.25817 | 0.0 | 10.83 Comm | 0.13322 | 0.13322 | 0.13322 | 0.0 | 5.59 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.03 Other | | 0.285 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52015 ave 52015 max 52015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52015 Ave neighs/atom = 448.405 Neighbor list builds = 134 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 : 255384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255384 -127.91278 -127.91278 -121.81363 86.89198 -104.06904 -348.26382 -127.91278 0 255400 -127.91546 -127.91546 -5.8127218 -30.673106 22.720473 -9.4855325 -127.91546 0 255500 -127.91603 -127.91603 0.93567671 -9.5147928 13.241518 -0.91969541 -127.91603 0 255600 -127.91605 -127.91605 -0.47123922 -3.136767 0.34139628 1.3816531 -127.91605 0 255700 -127.91605 -127.91605 -0.053349946 0.16927778 -0.35290228 0.023574659 -127.91605 0 255800 -127.91605 -127.91605 -0.062151874 -0.050049599 -0.062940215 -0.073465808 -127.91605 0 255900 -127.91605 -127.91605 -0.0023742219 -0.005479537 -0.0018895352 0.00024640661 -127.91605 0 256000 -127.91605 -127.91605 -0.0007018565 -0.00023048043 -0.0016850581 -0.00019003098 -127.91605 0 256100 -127.91605 -127.91605 0.00041038349 0.00047054418 0.00035740511 0.00040320119 -127.91605 0 256200 -127.91605 -127.91605 1.5579177e-07 8.0272036e-07 -2.9658939e-08 -3.0568612e-07 -127.91605 0 256300 -127.91605 -127.91605 1.7963943e-09 8.609756e-09 2.8584657e-09 -6.0790389e-09 -127.91605 0 256302 -127.91605 -127.91605 3.2798699e-09 1.6777096e-08 -1.4590656e-08 7.6531698e-09 -127.91605 0 Loop time of 2.78172 on 1 procs for 918 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 = -127.912781072 -127.916048282 -127.916048282 Force two-norm initial, final = 0.78774 4.91207e-11 Force max component initial, final = 0.716123 3.44829e-11 Final line search alpha, max atom move = 1 3.44829e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1236 | 2.1236 | 2.1236 | 0.0 | 76.34 Neigh | 0.23844 | 0.23844 | 0.23844 | 0.0 | 8.57 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 4.23 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.04 Other | | 0.3007 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52023 ave 52023 max 52023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52023 Ave neighs/atom = 448.474 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 : 256302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256302 -127.9612 -127.9612 -107.73462 100.21008 -112.93482 -310.47911 -127.9612 0 256400 -127.96381 -127.96381 -6.215664 -0.035678736 -8.463941 -10.147372 -127.96381 0 256500 -127.96385 -127.96385 -0.51991263 -0.64100457 -0.6884542 -0.23027912 -127.96385 0 256600 -127.96385 -127.96385 0.022381883 -0.056391114 0.29502471 -0.17148795 -127.96385 0 256700 -127.96385 -127.96385 -0.25958183 -0.32069297 -0.063007246 -0.39504526 -127.96385 0 256800 -127.96385 -127.96385 -0.032887697 0.017032238 -0.080021409 -0.035673919 -127.96385 0 256900 -127.96385 -127.96385 0.0017744764 -0.0455148 0.061675708 -0.010837478 -127.96385 0 257000 -127.96385 -127.96385 -0.038713393 -0.036533571 -0.019439368 -0.060167239 -127.96385 0 257100 -127.96385 -127.96385 -0.00042532842 -0.00057053209 -0.00023286638 -0.0004725868 -127.96385 0 257200 -127.96385 -127.96385 -1.867342e-06 -1.4394577e-06 -1.2082515e-06 -2.9543167e-06 -127.96385 0 257300 -127.96385 -127.96385 -2.7230659e-08 -3.3435627e-08 -3.1601833e-08 -1.6654517e-08 -127.96385 0 257400 -127.96385 -127.96385 4.0611404e-10 -4.9995093e-09 2.0776665e-09 4.1401849e-09 -127.96385 0 257443 -127.96385 -127.96385 2.1909563e-09 2.2681667e-10 5.6005746e-09 7.454775e-10 -127.96385 0 Loop time of 2.58545 on 1 procs for 1141 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 = -127.961199827 -127.963850322 -127.963850322 Force two-norm initial, final = 0.726593 1.1674e-11 Force max component initial, final = 0.638244 1.15116e-11 Final line search alpha, max atom move = 1 1.15116e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9494 | 1.9494 | 1.9494 | 0.0 | 75.40 Neigh | 0.29782 | 0.29782 | 0.29782 | 0.0 | 11.52 Comm | 0.076981 | 0.076981 | 0.076981 | 0.0 | 2.98 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.04 Other | | 0.2599 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52081 ave 52081 max 52081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52081 Ave neighs/atom = 448.974 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257443 -127.99448 -127.99448 -70.593764 109.97229 -116.40567 -205.34791 -127.99448 0 257500 -127.99566 -127.99566 2.2548961 -0.74148234 3.578737 3.9274337 -127.99566 0 257600 -127.9957 -127.9957 -0.040526714 0.32236762 -0.068997736 -0.37495003 -127.9957 0 257700 -127.9957 -127.9957 0.18324385 0.49540427 0.12775972 -0.07343244 -127.9957 0 257800 -127.9957 -127.9957 -0.065925321 -0.086305623 -0.059886126 -0.051584216 -127.9957 0 257900 -127.9957 -127.9957 0.013179593 0.04540131 0.0086267795 -0.014489312 -127.9957 0 258000 -127.9957 -127.9957 0.0009949768 0.00074533854 0.0009034375 0.0013361544 -127.9957 0 258100 -127.9957 -127.9957 -2.7430244e-05 -0.0002131951 2.4529234e-05 0.00010637513 -127.9957 0 258200 -127.9957 -127.9957 1.2797195e-08 4.9101994e-08 -8.6934341e-08 7.6223931e-08 -127.9957 0 258300 -127.9957 -127.9957 2.3386895e-08 2.9436423e-08 2.0660097e-08 2.0064166e-08 -127.9957 0 258301 -127.9957 -127.9957 -2.9252711e-10 7.3607548e-10 3.9073204e-09 -5.5209772e-09 -127.9957 0 Loop time of 1.5762 on 1 procs for 858 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 = -127.994479583 -127.995695973 -127.995695973 Force two-norm initial, final = 0.545597 1.51398e-11 Force max component initial, final = 0.422023 1.13471e-11 Final line search alpha, max atom move = 1 1.13471e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3043 | 1.3043 | 1.3043 | 0.0 | 82.75 Neigh | 0.085091 | 0.085091 | 0.085091 | 0.0 | 5.40 Comm | 0.046535 | 0.046535 | 0.046535 | 0.0 | 2.95 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.05 Other | | 0.1392 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 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 : 258301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258301 -128.00042 -128.00042 -9.6842309 116.28885 -109.18827 -36.153281 -128.00042 0 258400 -128.0005 -128.0005 0.34167117 -0.0015132136 0.26605494 0.76047178 -128.0005 0 258500 -128.0005 -128.0005 0.0082623203 0.065984044 -0.055954129 0.014757045 -128.0005 0 258600 -128.0005 -128.0005 0.03467484 -0.073650744 0.030420933 0.14725433 -128.0005 0 258700 -128.0005 -128.0005 -0.010244295 -0.011113324 -0.011735926 -0.0078836364 -128.0005 0 258777 -128.0005 -128.0005 1.0120184e-06 -2.4757233e-06 1.8967413e-06 3.6150372e-06 -128.0005 0 Loop time of 0.717369 on 1 procs for 476 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 = -128.000423394 -128.000500227 -128.000500227 Force two-norm initial, final = 0.336595 3.8957e-08 Force max component initial, final = 0.238955 7.42844e-09 Final line search alpha, max atom move = 1 7.42844e-09 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59988 | 0.59988 | 0.59988 | 0.0 | 83.62 Neigh | 0.016985 | 0.016985 | 0.016985 | 0.0 | 2.37 Comm | 0.028817 | 0.028817 | 0.028817 | 0.0 | 4.02 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.08 Other | | 0.07102 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52034 ave 52034 max 52034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52034 Ave neighs/atom = 448.569 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258777 -127.97046 -127.97046 72.972437 112.6334 -90.601125 196.88504 -127.97046 0 258800 -127.97135 -127.97135 -2.1306874 0.99268944 -3.0165551 -4.3681965 -127.97135 0 258900 -127.97144 -127.97144 0.30475159 0.63121408 0.46547085 -0.18243014 -127.97144 0 259000 -127.97144 -127.97144 -0.13001773 0.022445682 -0.16261446 -0.24988442 -127.97144 0 259100 -127.97144 -127.97144 -0.072782624 -0.049540116 -0.095634376 -0.073173382 -127.97144 0 259200 -127.97144 -127.97144 0.0014858636 0.0020021102 -0.001528224 0.0039837046 -127.97144 0 259300 -127.97144 -127.97144 -1.2690047e-05 4.8495941e-05 4.177365e-05 -0.00012833973 -127.97144 0 259400 -127.97144 -127.97144 -5.5659915e-07 6.0931986e-06 -4.5415384e-06 -3.2214576e-06 -127.97144 0 259500 -127.97144 -127.97144 1.8829211e-07 -1.7082643e-06 -6.8533244e-07 2.9584731e-06 -127.97144 0 259600 -127.97144 -127.97144 1.1066063e-08 8.5083537e-09 1.8199381e-08 6.4904537e-09 -127.97144 0 259610 -127.97144 -127.97144 -1.5030707e-10 9.9595618e-11 1.0617526e-09 -1.6122694e-09 -127.97144 0 Loop time of 1.4562 on 1 procs for 833 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 = -127.970457004 -127.971439564 -127.971439564 Force two-norm initial, final = 0.511765 6.1044e-12 Force max component initial, final = 0.404558 3.31276e-12 Final line search alpha, max atom move = 1 3.31276e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2262 | 1.2262 | 1.2262 | 0.0 | 84.20 Neigh | 0.056079 | 0.056079 | 0.056079 | 0.0 | 3.85 Comm | 0.046466 | 0.046466 | 0.046466 | 0.0 | 3.19 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.06 Other | | 0.1264 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52026 ave 52026 max 52026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52026 Ave neighs/atom = 448.5 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 : 259610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259610 -127.90583 -127.90583 157.43241 96.246261 -64.627238 440.6782 -127.90583 0 259700 -127.91033 -127.91033 -1.0446251 -1.7426972 3.0873247 -4.4785028 -127.91033 0 259800 -127.91037 -127.91037 0.091656643 1.046661 -0.760888 -0.010803067 -127.91037 0 259900 -127.91037 -127.91037 -0.42926066 -2.0125691 -0.68997478 1.4147619 -127.91037 0 260000 -127.91037 -127.91037 0.0037608289 0.010980436 0.011349955 -0.011047904 -127.91037 0 260100 -127.91037 -127.91037 0.00040137937 -0.0014689019 0.00093784496 0.001735195 -127.91037 0 260200 -127.91037 -127.91037 0.00021337759 0.00047601657 -0.00046703076 0.00063114694 -127.91037 0 260300 -127.91037 -127.91037 0.0002623757 0.00015995381 0.00034391733 0.00028325596 -127.91037 0 260400 -127.91037 -127.91037 -8.0042545e-10 -7.2373095e-10 -1.0981151e-09 -5.7943025e-10 -127.91037 0 260489 -127.91037 -127.91037 1.1985643e-09 7.9020349e-10 2.0775224e-09 7.2796701e-10 -127.91037 0 Loop time of 2.01184 on 1 procs for 879 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 = -127.905832363 -127.910374044 -127.910374044 Force two-norm initial, final = 0.96264 5.27769e-12 Force max component initial, final = 0.905638 4.27123e-12 Final line search alpha, max atom move = 1 4.27123e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6263 | 1.6263 | 1.6263 | 0.0 | 80.83 Neigh | 0.10464 | 0.10464 | 0.10464 | 0.0 | 5.20 Comm | 0.088109 | 0.088109 | 0.088109 | 0.0 | 4.38 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.05 Other | | 0.1917 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 260489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260489 -127.81802 -127.81802 223.98828 72.113203 -37.572965 637.42459 -127.81802 0 260500 -127.8252 -127.8252 -78.770373 -111.48677 -122.19797 -2.6263883 -127.8252 0 260600 -127.82682 -127.82682 1.3077291 32.444981 -28.501042 -0.020752611 -127.82682 0 260700 -127.82696 -127.82696 1.5378015 1.1847615 2.0129302 1.415713 -127.82696 0 260800 -127.82696 -127.82696 0.0092766479 0.75552292 -0.70997253 -0.017720455 -127.82696 0 260900 -127.82696 -127.82696 0.068956267 0.042122225 0.071605811 0.093140763 -127.82696 0 261000 -127.82696 -127.82696 0.14586342 0.055955802 0.20686633 0.17476813 -127.82696 0 261100 -127.82696 -127.82696 0.032471799 0.047415096 0.021338199 0.028662102 -127.82696 0 261200 -127.82696 -127.82696 -0.00018852226 -0.00078979153 -1.1752763e-05 0.0002359775 -127.82696 0 261300 -127.82696 -127.82696 -7.9086596e-05 0.0014403256 -0.0011500085 -0.00052757687 -127.82696 0 261400 -127.82696 -127.82696 -2.3279893e-07 3.1007822e-06 -6.5278849e-06 2.7287059e-06 -127.82696 0 261500 -127.82696 -127.82696 6.3115145e-08 1.5662818e-07 4.8444379e-08 -1.572712e-08 -127.82696 0 261560 -127.82696 -127.82696 2.027604e-08 1.4882268e-08 8.1355852e-09 3.7810268e-08 -127.82696 0 Loop time of 1.87298 on 1 procs for 1071 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 = -127.818015292 -127.826964971 -127.826964971 Force two-norm initial, final = 1.35887 8.53955e-11 Force max component initial, final = 1.31039 7.77213e-11 Final line search alpha, max atom move = 1 7.77213e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4963 | 1.4963 | 1.4963 | 0.0 | 79.89 Neigh | 0.13552 | 0.13552 | 0.13552 | 0.0 | 7.24 Comm | 0.063948 | 0.063948 | 0.063948 | 0.0 | 3.41 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.06 Other | | 0.1758 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261560 -127.72132 -127.72132 254.71094 37.484606 -19.351538 745.99974 -127.72132 0 261600 -127.73225 -127.73225 -4.2046075 -1.1573248 -20.493762 9.0372646 -127.73225 0 261700 -127.73305 -127.73305 6.1213741 1.2078147 10.772371 6.383937 -127.73305 0 261800 -127.73309 -127.73309 0.16969978 6.4109801 -2.4383489 -3.4635318 -127.73309 0 261900 -127.73309 -127.73309 0.2504493 0.11660917 0.37234859 0.26239013 -127.73309 0 262000 -127.73309 -127.73309 -0.11288574 -0.2177866 0.33763499 -0.45850561 -127.73309 0 262100 -127.73309 -127.73309 -0.11191262 -0.027916941 -0.16908979 -0.13873113 -127.73309 0 262200 -127.73309 -127.73309 -0.078565092 -0.11841686 -0.020894169 -0.096384248 -127.73309 0 262300 -127.73309 -127.73309 -0.00079321305 -0.00074034198 0.0079643924 -0.0096036895 -127.73309 0 262400 -127.73309 -127.73309 -0.010858259 -0.024945221 -0.019492966 0.011863411 -127.73309 0 262499 -127.73309 -127.73309 0.00058594373 4.1918556e-05 0.001866046 -0.00015013337 -127.73309 0 Loop time of 1.49205 on 1 procs for 939 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 = -127.72132289 -127.73309135 -127.73309135 Force two-norm initial, final = 1.58046 4.33831e-06 Force max component initial, final = 1.5343 3.83985e-06 Final line search alpha, max atom move = 1 3.83985e-06 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1268 | 1.1268 | 1.1268 | 0.0 | 75.52 Neigh | 0.1716 | 0.1716 | 0.1716 | 0.0 | 11.50 Comm | 0.057227 | 0.057227 | 0.057227 | 0.0 | 3.84 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.06 Other | | 0.1352 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 168 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 : 262499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262499 -127.62617 -127.62617 260.1391 8.110775 -5.6243631 777.9309 -127.62617 0 262500 -127.62682 -127.62682 -156.48882 -189.91475 -187.18897 -92.362728 -127.62682 0 262600 -127.63845 -127.63845 -10.9289 -28.185521 -2.322418 -2.2787611 -127.63845 0 262700 -127.63858 -127.63858 1.6113919 0.33992127 7.2339474 -2.7396929 -127.63858 0 262800 -127.63859 -127.63859 0.31789948 0.3682736 0.51222152 0.073203326 -127.63859 0 262900 -127.63859 -127.63859 0.086544037 0.18036147 0.094717039 -0.015446399 -127.63859 0 263000 -127.63859 -127.63859 -0.0025735871 -0.002133994 -0.0097113914 0.0041246241 -127.63859 0 263100 -127.63859 -127.63859 -0.0017771962 -0.0020218243 -0.00060186358 -0.0027079007 -127.63859 0 263200 -127.63859 -127.63859 0.0022279767 0.0033580207 0.0017620556 0.0015638539 -127.63859 0 263300 -127.63859 -127.63859 1.1824335e-06 2.2269468e-07 1.1073972e-06 2.2172087e-06 -127.63859 0 263400 -127.63859 -127.63859 1.2230598e-09 -5.1614764e-10 3.0490248e-09 1.1363022e-09 -127.63859 0 263444 -127.63859 -127.63859 -1.010663e-08 -1.3057109e-08 6.2276502e-09 -2.349043e-08 -127.63859 0 Loop time of 2.43196 on 1 procs for 945 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 = -127.626171105 -127.638588166 -127.638588166 Force two-norm initial, final = 1.64523 5.80606e-11 Force max component initial, final = 1.60083 4.83353e-11 Final line search alpha, max atom move = 1 4.83353e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8696 | 1.8696 | 1.8696 | 0.0 | 76.88 Neigh | 0.2286 | 0.2286 | 0.2286 | 0.0 | 9.40 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 4.62 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.05 Other | | 0.2201 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51820 ave 51820 max 51820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51820 Ave neighs/atom = 446.724 Neighbor list builds = 150 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 : 263444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263444 -127.53827 -127.53827 248.56185 -11.187784 4.2430103 752.63031 -127.53827 0 263500 -127.54934 -127.54934 -6.6860984 -13.012151 10.822639 -17.868783 -127.54934 0 263600 -127.54969 -127.54969 -5.2056621 -11.279681 -3.4747752 -0.86253055 -127.54969 0 263700 -127.54971 -127.54971 -0.025072292 -0.91699279 -0.28161198 1.1233879 -127.54971 0 263800 -127.54971 -127.54971 0.2935136 -0.0063996836 0.40071363 0.48622684 -127.54971 0 263900 -127.54971 -127.54971 0.021459005 0.037140491 -0.043573087 0.070809611 -127.54971 0 264000 -127.54971 -127.54971 0.018092603 -0.0011607589 0.032091028 0.02334754 -127.54971 0 264100 -127.54971 -127.54971 0.0060723746 0.020190983 0.0013170439 -0.0032909032 -127.54971 0 264200 -127.54971 -127.54971 7.4666313e-06 9.1847656e-05 0.0001364422 -0.00020588996 -127.54971 0 264266 -127.54971 -127.54971 4.4775542e-08 7.4914337e-07 -8.4188126e-07 2.2706452e-07 -127.54971 0 Loop time of 1.67547 on 1 procs for 822 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 = -127.538267327 -127.549705818 -127.549705818 Force two-norm initial, final = 1.59131 2.57236e-09 Force max component initial, final = 1.54964 1.73428e-09 Final line search alpha, max atom move = 1 1.73428e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3053 | 1.3053 | 1.3053 | 0.0 | 77.91 Neigh | 0.14979 | 0.14979 | 0.14979 | 0.0 | 8.94 Comm | 0.053117 | 0.053117 | 0.053117 | 0.0 | 3.17 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.05 Other | | 0.1662 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264266 -127.46018 -127.46018 224.658 -24.725319 8.0902997 690.60902 -127.46018 0 264300 -127.469 -127.469 -10.714727 -8.2718538 -10.747289 -13.125038 -127.469 0 264400 -127.46974 -127.46974 0.012504184 -1.1643843 -1.5177997 2.7196966 -127.46974 0 264500 -127.46978 -127.46978 -1.740927 -1.7514561 -0.41160806 -3.0597169 -127.46978 0 264600 -127.46978 -127.46978 -0.043848971 0.057216942 -0.025162978 -0.16360088 -127.46978 0 264700 -127.46978 -127.46978 0.053546645 0.16613157 -0.081088468 0.075596831 -127.46978 0 264800 -127.46978 -127.46978 -0.00030115681 -0.00097108167 -0.00026966843 0.00033727968 -127.46978 0 264900 -127.46978 -127.46978 -2.2758382e-05 -1.8512838e-05 -1.379809e-05 -3.5964218e-05 -127.46978 0 265000 -127.46978 -127.46978 3.8725839e-08 -9.3328179e-08 1.7434637e-07 3.5159327e-08 -127.46978 0 265089 -127.46978 -127.46978 1.1123239e-09 2.3237795e-09 2.0112053e-09 -9.9801303e-10 -127.46978 0 Loop time of 2.01989 on 1 procs for 823 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 = -127.460182612 -127.469777689 -127.469777689 Force two-norm initial, final = 1.46068 1.07997e-11 Force max component initial, final = 1.42275 4.79027e-12 Final line search alpha, max atom move = 1 4.79027e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4804 | 1.4804 | 1.4804 | 0.0 | 73.29 Neigh | 0.32759 | 0.32759 | 0.32759 | 0.0 | 16.22 Comm | 0.067472 | 0.067472 | 0.067472 | 0.0 | 3.34 Output | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.03 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.04 Other | | 0.1429 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 Neighbor list builds = 148 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265089 -127.39283 -127.39283 198.2318 -27.582537 9.8076271 612.47032 -127.39283 0 265100 -127.39887 -127.39887 -48.91806 -91.802857 -46.297422 -8.6539 -127.39887 0 265200 -127.40027 -127.40027 11.945048 23.274557 2.1431244 10.417464 -127.40027 0 265300 -127.40033 -127.40033 -2.5399399 -0.98334536 -2.2003208 -4.4361534 -127.40033 0 265400 -127.40034 -127.40034 -0.038006343 0.30181526 -0.11365521 -0.30217908 -127.40034 0 265500 -127.40034 -127.40034 -0.01472195 -0.061543649 0.0052299063 0.012147892 -127.40034 0 265600 -127.40034 -127.40034 -0.0077208717 -0.0040142369 0.0083100951 -0.027458473 -127.40034 0 265700 -127.40034 -127.40034 -0.0055946863 -0.0036124289 -0.037933576 0.024761946 -127.40034 0 265800 -127.40034 -127.40034 1.3174098e-05 1.0061557e-05 1.40931e-05 1.5367637e-05 -127.40034 0 265900 -127.40034 -127.40034 -3.9986541e-08 -3.1896927e-08 -4.5172721e-08 -4.2889975e-08 -127.40034 0 265931 -127.40034 -127.40034 1.7862696e-09 2.3896089e-09 1.0131947e-09 1.9560053e-09 -127.40034 0 Loop time of 1.69015 on 1 procs for 842 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.392833946 -127.400336186 -127.400336186 Force two-norm initial, final = 1.29552 1.2857e-11 Force max component initial, final = 1.26245 4.92825e-12 Final line search alpha, max atom move = 1 4.92825e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2096 | 1.2096 | 1.2096 | 0.0 | 71.57 Neigh | 0.21224 | 0.21224 | 0.21224 | 0.0 | 12.56 Comm | 0.086641 | 0.086641 | 0.086641 | 0.0 | 5.13 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.05 Other | | 0.1806 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51685 ave 51685 max 51685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51685 Ave neighs/atom = 445.56 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265931 -127.33618 -127.33618 165.29804 -35.540271 10.017626 521.41677 -127.33618 0 266000 -127.34153 -127.34153 -18.649226 -20.274508 -34.4547 -1.2184714 -127.34153 0 266100 -127.34167 -127.34167 -2.3225059 -2.8948039 0.37303489 -4.4457488 -127.34167 0 266200 -127.34167 -127.34167 0.061264735 0.29968389 0.25906673 -0.37495641 -127.34167 0 266300 -127.34167 -127.34167 0.0043074238 0.012060922 0.03238702 -0.03152567 -127.34167 0 266400 -127.34167 -127.34167 0.00629031 0.013456633 -0.0016668737 0.0070811703 -127.34167 0 266500 -127.34167 -127.34167 1.1469929e-05 -0.00045246343 0.00029907575 0.00018779746 -127.34167 0 266600 -127.34167 -127.34167 1.2494556e-07 6.7041509e-06 -3.0081427e-06 -3.3211715e-06 -127.34167 0 266651 -127.34167 -127.34167 -2.5847139e-05 -1.3505893e-05 -3.7432417e-05 -2.6603107e-05 -127.34167 0 Loop time of 1.34747 on 1 procs for 720 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 = -127.336175203 -127.341667868 -127.341667868 Force two-norm initial, final = 1.10438 9.99859e-08 Force max component initial, final = 1.07529 7.72234e-08 Final line search alpha, max atom move = 1 7.72234e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 75.69 Neigh | 0.16539 | 0.16539 | 0.16539 | 0.0 | 12.27 Comm | 0.042488 | 0.042488 | 0.042488 | 0.0 | 3.15 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.06 Other | | 0.1188 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51653 ave 51653 max 51653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51653 Ave neighs/atom = 445.284 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266651 -127.28977 -127.28977 135.2269 -32.243345 8.1460618 429.778 -127.28977 0 266700 -127.2934 -127.2934 -14.25397 2.1759856 -45.656518 0.71862242 -127.2934 0 266800 -127.29355 -127.29355 -0.20257021 -0.64501251 -0.079585671 0.11688754 -127.29355 0 266900 -127.29355 -127.29355 -0.53150572 -0.23930938 -1.1662471 -0.18896069 -127.29355 0 267000 -127.29355 -127.29355 -0.20949089 -0.16352629 -0.41255926 -0.052387126 -127.29355 0 267100 -127.29355 -127.29355 0.002320048 -0.0074098997 -0.057128396 0.07149844 -127.29355 0 267200 -127.29355 -127.29355 -0.016640046 -0.0034805749 0.061376464 -0.10781603 -127.29355 0 267300 -127.29355 -127.29355 0.0059389224 0.0045399493 0.0041466271 0.0091301909 -127.29355 0 267400 -127.29355 -127.29355 0.00021713886 0.00023927788 0.00025771698 0.00015442171 -127.29355 0 267500 -127.29355 -127.29355 2.5681876e-07 3.933547e-07 1.0905866e-07 2.6804292e-07 -127.29355 0 267600 -127.29355 -127.29355 5.8276211e-09 -6.2454483e-09 2.4465887e-08 -7.3757593e-10 -127.29355 0 267700 -127.29355 -127.29355 8.1390331e-10 7.3279302e-10 1.9638487e-09 -2.5493178e-10 -127.29355 0 267742 -127.29355 -127.29355 6.787634e-11 -3.3758527e-11 -5.8657306e-11 2.9604485e-10 -127.29355 0 Loop time of 2.41249 on 1 procs for 1091 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 = -127.289772224 -127.293550192 -127.293550192 Force two-norm initial, final = 0.910695 1.53827e-12 Force max component initial, final = 0.886678 6.10773e-13 Final line search alpha, max atom move = 1 6.10773e-13 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9879 | 1.9879 | 1.9879 | 0.0 | 82.40 Neigh | 0.062283 | 0.062283 | 0.062283 | 0.0 | 2.58 Comm | 0.099648 | 0.099648 | 0.099648 | 0.0 | 4.13 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.05 Other | | 0.2612 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51618 ave 51618 max 51618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51618 Ave neighs/atom = 444.983 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267742 -127.2532 -127.2532 103.68988 -31.098266 5.2186066 336.94931 -127.2532 0 267800 -127.25546 -127.25546 -0.65625156 -14.476621 18.104291 -5.596425 -127.25546 0 267900 -127.25557 -127.25557 -0.33047036 -0.1055623 -0.36774123 -0.51810756 -127.25557 0 268000 -127.25557 -127.25557 0.3346713 0.33004591 0.13309515 0.54087282 -127.25557 0 268100 -127.25557 -127.25557 -0.00022254902 0.020194374 -0.027315978 0.0064539561 -127.25557 0 268200 -127.25557 -127.25557 -8.2715635e-05 -7.0313679e-05 1.2951331e-05 -0.00019078456 -127.25557 0 268300 -127.25557 -127.25557 -5.6190879e-06 -8.167265e-06 -2.097681e-05 1.2286811e-05 -127.25557 0 268400 -127.25557 -127.25557 -1.1932324e-07 -8.666185e-08 -8.4073597e-08 -1.8723426e-07 -127.25557 0 268408 -127.25557 -127.25557 -3.257005e-09 8.1219029e-09 1.1946806e-09 -1.9087598e-08 -127.25557 0 Loop time of 1.72075 on 1 procs for 666 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 = -127.253196322 -127.255571744 -127.255571744 Force two-norm initial, final = 0.715138 1.22699e-10 Force max component initial, final = 0.69541 3.93938e-11 Final line search alpha, max atom move = 1 3.93938e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.427 | 1.427 | 1.427 | 0.0 | 82.93 Neigh | 0.10134 | 0.10134 | 0.10134 | 0.0 | 5.89 Comm | 0.041396 | 0.041396 | 0.041396 | 0.0 | 2.41 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.04 Other | | 0.1501 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51594 ave 51594 max 51594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51594 Ave neighs/atom = 444.776 Neighbor list builds = 106 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 : 268408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268408 -127.22604 -127.22604 77.939937 -23.01906 4.9940714 251.8448 -127.22604 0 268500 -127.22735 -127.22735 4.8692272 10.586369 3.3110577 0.71025451 -127.22735 0 268600 -127.22738 -127.22738 -1.751165 0.025717009 -4.4141638 -0.86504817 -127.22738 0 268700 -127.22738 -127.22738 0.13458278 0.043726063 0.20702971 0.15299257 -127.22738 0 268800 -127.22738 -127.22738 0.41422768 0.20235074 0.41588725 0.62444505 -127.22738 0 268900 -127.22738 -127.22738 0.058786099 0.09604545 0.039832877 0.040479971 -127.22738 0 269000 -127.22738 -127.22738 -0.012511894 -0.026375931 -0.0078673026 -0.0032924496 -127.22738 0 269100 -127.22738 -127.22738 0.0016648109 0.0051513164 0.00071112246 -0.00086800632 -127.22738 0 269200 -127.22738 -127.22738 8.3258998e-07 1.4212272e-06 1.9766004e-07 8.7888274e-07 -127.22738 0 269300 -127.22738 -127.22738 -7.1755292e-09 3.3129868e-08 2.1219338e-08 -7.5875794e-08 -127.22738 0 269398 -127.22738 -127.22738 4.3706605e-10 1.6318563e-10 2.704681e-10 8.7754443e-10 -127.22738 0 Loop time of 1.99593 on 1 procs for 990 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 = -127.226044307 -127.227380079 -127.227380079 Force two-norm initial, final = 0.534369 4.00786e-12 Force max component initial, final = 0.519914 1.81163e-12 Final line search alpha, max atom move = 1 1.81163e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4748 | 1.4748 | 1.4748 | 0.0 | 73.89 Neigh | 0.21297 | 0.21297 | 0.21297 | 0.0 | 10.67 Comm | 0.057333 | 0.057333 | 0.057333 | 0.0 | 2.87 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.05 Other | | 0.2495 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51553 ave 51553 max 51553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51553 Ave neighs/atom = 444.422 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269398 -127.20793 -127.20793 51.989977 -16.507741 4.5925865 167.88509 -127.20793 0 269400 -127.20797 -127.20797 0.42747513 11.387222 10.321145 -20.425942 -127.20797 0 269500 -127.20853 -127.20853 -1.0367782 -0.28758611 -2.7642578 -0.058490755 -127.20853 0 269600 -127.20853 -127.20853 -0.03110675 -0.029918997 -0.038851358 -0.024549897 -127.20853 0 269700 -127.20853 -127.20853 -0.024011976 -0.01559352 -0.030678546 -0.025763862 -127.20853 0 269800 -127.20853 -127.20853 -9.690527e-05 -0.0013492713 -0.0022365378 0.0032950932 -127.20853 0 269900 -127.20853 -127.20853 -5.8336012e-09 -1.322653e-07 1.280467e-07 -1.3282195e-08 -127.20853 0 270000 -127.20853 -127.20853 9.6156007e-10 1.9261729e-09 3.0517862e-09 -2.093279e-09 -127.20853 0 270100 -127.20853 -127.20853 1.4390616e-09 1.6490042e-09 4.8594536e-10 2.1822351e-09 -127.20853 0 270156 -127.20853 -127.20853 1.9736915e-09 3.7444242e-09 7.663808e-10 1.4102695e-09 -127.20853 0 Loop time of 1.91298 on 1 procs for 758 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 = -127.207931392 -127.20853269 -127.20853269 Force two-norm initial, final = 0.356463 8.63039e-12 Force max component initial, final = 0.346661 7.73299e-12 Final line search alpha, max atom move = 1 7.73299e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5954 | 1.5954 | 1.5954 | 0.0 | 83.40 Neigh | 0.0506 | 0.0506 | 0.0506 | 0.0 | 2.65 Comm | 0.073781 | 0.073781 | 0.073781 | 0.0 | 3.86 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.05 Other | | 0.192 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51529 ave 51529 max 51529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51529 Ave neighs/atom = 444.216 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 : 270156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270156 -127.19861 -127.19861 26.133307 -7.1565907 0.96769752 84.588816 -127.19861 0 270200 -127.19876 -127.19876 -0.5074168 0.33979273 -0.034461411 -1.8275817 -127.19876 0 270300 -127.19877 -127.19877 -0.0068929013 0.013643783 -0.00070993051 -0.033612556 -127.19877 0 270400 -127.19877 -127.19877 0.011022918 -0.0049765732 -0.021328861 0.059374187 -127.19877 0 270500 -127.19877 -127.19877 -0.052101949 -0.043690557 -0.083649224 -0.028966066 -127.19877 0 270600 -127.19877 -127.19877 0.0015096212 0.0084620472 -0.0019762217 -0.0019569618 -127.19877 0 270700 -127.19877 -127.19877 1.4540767e-06 1.9356204e-06 -1.9060236e-06 4.3326333e-06 -127.19877 0 270800 -127.19877 -127.19877 7.275891e-08 1.2634872e-08 1.8530257e-07 2.0339291e-08 -127.19877 0 270900 -127.19877 -127.19877 7.2166866e-09 9.4880175e-09 3.9501399e-09 8.2119023e-09 -127.19877 0 271000 -127.19877 -127.19877 -5.331037e-10 1.8324421e-10 -4.7403743e-10 -1.3085179e-09 -127.19877 0 271019 -127.19877 -127.19877 -5.4892219e-10 -4.6148101e-10 1.8427566e-09 -3.0280422e-09 -127.19877 0 Loop time of 1.97394 on 1 procs for 863 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 = -127.198606108 -127.198765671 -127.198765671 Force two-norm initial, final = 0.179472 7.8124e-12 Force max component initial, final = 0.174691 6.25346e-12 Final line search alpha, max atom move = 1 6.25346e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6297 | 1.6297 | 1.6297 | 0.0 | 82.56 Neigh | 0.092769 | 0.092769 | 0.092769 | 0.0 | 4.70 Comm | 0.064919 | 0.064919 | 0.064919 | 0.0 | 3.29 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.05 Other | | 0.1852 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 271019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271019 -127.19804 -127.19804 4.0812202 2.2766738 0.9563982 9.0105887 -127.19804 0 271100 -127.19804 -127.19804 0.15586176 0.1435367 0.15094639 0.17310218 -127.19804 0 271200 -127.19804 -127.19804 -0.006733633 -0.10723118 -0.028399743 0.11543003 -127.19804 0 271300 -127.19804 -127.19804 -0.023429036 -0.041725324 -0.03656459 0.0080028045 -127.19804 0 271400 -127.19804 -127.19804 0.015476803 0.010367287 0.01144834 0.024614781 -127.19804 0 271500 -127.19804 -127.19804 -1.3414709e-05 2.5273334e-05 2.8383331e-05 -9.3900792e-05 -127.19804 0 271600 -127.19804 -127.19804 4.3234564e-06 3.5944703e-06 5.9026282e-06 3.4732708e-06 -127.19804 0 271700 -127.19804 -127.19804 -4.6470835e-09 -9.2448114e-08 1.0376972e-08 6.8129892e-08 -127.19804 0 271723 -127.19804 -127.19804 8.0532624e-09 -3.4805866e-08 -1.8684799e-08 7.7650452e-08 -127.19804 0 Loop time of 1.08569 on 1 procs for 704 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 = -127.198035575 -127.198036939 -127.198036939 Force two-norm initial, final = 0.0195723 1.82139e-10 Force max component initial, final = 0.0186099 1.60375e-10 Final line search alpha, max atom move = 1 1.60375e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94514 | 0.94514 | 0.94514 | 0.0 | 87.05 Neigh | 0.0051103 | 0.0051103 | 0.0051103 | 0.0 | 0.47 Comm | 0.033683 | 0.033683 | 0.033683 | 0.0 | 3.10 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.06 Other | | 0.1009 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 271723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271723 -127.20614 -127.20614 -21.751894 5.8663822 -0.86886573 -70.253199 -127.20614 0 271800 -127.20625 -127.20625 -5.8799003 -1.5991375 -13.439724 -2.6008389 -127.20625 0 271900 -127.20625 -127.20625 -0.050195994 -0.072093298 -0.074888366 -0.0036063182 -127.20625 0 272000 -127.20625 -127.20625 0.0080397813 -0.00857373 0.028659973 0.0040331013 -127.20625 0 272100 -127.20625 -127.20625 0.00050104071 -0.0049317351 0.0064504523 -1.5595069e-05 -127.20625 0 272200 -127.20625 -127.20625 5.4306391e-05 5.5049342e-05 5.8689797e-05 4.9180033e-05 -127.20625 0 272300 -127.20625 -127.20625 1.5302619e-10 -1.1481593e-09 1.0900208e-09 5.1721709e-10 -127.20625 0 272307 -127.20625 -127.20625 8.6492754e-10 -3.6294071e-10 -3.4478639e-09 6.4055873e-09 -127.20625 0 Loop time of 1.00343 on 1 procs for 584 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 = -127.206143571 -127.206254334 -127.206254334 Force two-norm initial, final = 0.148922 2.07626e-11 Force max component initial, final = 0.145098 1.32298e-11 Final line search alpha, max atom move = 1 1.32298e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81843 | 0.81843 | 0.81843 | 0.0 | 81.56 Neigh | 0.042993 | 0.042993 | 0.042993 | 0.0 | 4.28 Comm | 0.036363 | 0.036363 | 0.036363 | 0.0 | 3.62 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.06 Other | | 0.1049 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51516 ave 51516 max 51516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51516 Ave neighs/atom = 444.103 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 : 272307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272307 -127.22301 -127.22301 -45.105071 14.174878 -4.0337421 -145.45635 -127.22301 0 272400 -127.22349 -127.22349 1.0774614 0.14896646 6.3920736 -3.3086559 -127.22349 0 272500 -127.22349 -127.22349 -0.56673767 -0.70833871 -0.8436313 -0.14824299 -127.22349 0 272600 -127.22349 -127.22349 -0.13922853 0.52636239 -0.068675215 -0.87537278 -127.22349 0 272700 -127.22349 -127.22349 -0.029551062 -0.019999401 -0.01136226 -0.057291527 -127.22349 0 272800 -127.22349 -127.22349 -0.038677169 -0.046780775 -0.043704343 -0.025546389 -127.22349 0 272900 -127.22349 -127.22349 -1.0535348e-05 3.8773162e-05 1.6628885e-06 -7.2042094e-05 -127.22349 0 273000 -127.22349 -127.22349 -2.5691299e-06 -1.6431623e-06 5.8948564e-07 -6.6537132e-06 -127.22349 0 273100 -127.22349 -127.22349 2.2584386e-10 -2.396518e-09 -4.9355221e-10 3.5676018e-09 -127.22349 0 273159 -127.22349 -127.22349 8.739223e-11 7.0442043e-10 3.8249622e-10 -8.2473996e-10 -127.22349 0 Loop time of 2.24636 on 1 procs for 852 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 = -127.223006948 -127.223491783 -127.223491783 Force two-norm initial, final = 0.308813 2.78954e-12 Force max component initial, final = 0.3004 1.70327e-12 Final line search alpha, max atom move = 1 1.70327e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8042 | 1.8042 | 1.8042 | 0.0 | 80.32 Neigh | 0.078218 | 0.078218 | 0.078218 | 0.0 | 3.48 Comm | 0.069424 | 0.069424 | 0.069424 | 0.0 | 3.09 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.013149 | 0.013149 | 0.013149 | 0.0 | 0.59 Other | | 0.2812 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51535 ave 51535 max 51535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51535 Ave neighs/atom = 444.267 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 : 273159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273159 -127.2489 -127.2489 -67.756366 18.922154 -3.5619738 -218.62928 -127.2489 0 273200 -127.24996 -127.24996 -2.1707453 1.5241449 -3.4001 -4.6362809 -127.24996 0 273300 -127.25002 -127.25002 -0.31955262 -1.5023461 -1.1141197 1.6578079 -127.25002 0 273400 -127.25003 -127.25003 -0.37092083 -0.1699814 0.068736148 -1.0115172 -127.25003 0 273500 -127.25003 -127.25003 -0.20451775 -0.27935059 -0.44756135 0.11335869 -127.25003 0 273600 -127.25003 -127.25003 -0.062206023 -0.07149366 -0.13976123 0.024636823 -127.25003 0 273700 -127.25003 -127.25003 -3.3145367e-05 -0.00069576543 -0.00337751 0.0039738393 -127.25003 0 273800 -127.25003 -127.25003 -1.1124358e-05 4.6575619e-05 -0.00026790753 0.00018795884 -127.25003 0 273900 -127.25003 -127.25003 5.3735614e-08 -6.0334026e-05 -5.8473696e-05 0.00011896893 -127.25003 0 274000 -127.25003 -127.25003 -3.5657831e-09 -1.9371258e-09 -3.1611923e-09 -5.5990312e-09 -127.25003 0 274010 -127.25003 -127.25003 -1.3682535e-09 -8.9693294e-10 -2.6294803e-09 -5.7834721e-10 -127.25003 0 Loop time of 1.46971 on 1 procs for 851 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 = -127.248904591 -127.250025507 -127.250025507 Force two-norm initial, final = 0.46367 8.04431e-12 Force max component initial, final = 0.451457 5.42872e-12 Final line search alpha, max atom move = 1 5.42872e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1646 | 1.1646 | 1.1646 | 0.0 | 79.24 Neigh | 0.097753 | 0.097753 | 0.097753 | 0.0 | 6.65 Comm | 0.048577 | 0.048577 | 0.048577 | 0.0 | 3.31 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Other | | 0.1577 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51540 ave 51540 max 51540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51540 Ave neighs/atom = 444.31 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 : 274010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274010 -127.28416 -127.28416 -91.287975 23.533059 -5.764436 -291.63255 -127.28416 0 274100 -127.28612 -127.28612 -5.9976157 3.489975 -30.407111 8.9242885 -127.28612 0 274200 -127.28619 -127.28619 0.1637207 0.31828603 0.13039212 0.042483968 -127.28619 0 274300 -127.28619 -127.28619 -0.085020942 -0.18028757 0.063848387 -0.13862365 -127.28619 0 274400 -127.28619 -127.28619 -0.078884035 -0.057133043 -0.069841141 -0.10967792 -127.28619 0 274500 -127.28619 -127.28619 -0.011685217 -0.041438391 -0.00728798 0.013670719 -127.28619 0 274600 -127.28619 -127.28619 -0.005408887 -0.0029875206 -0.0099044387 -0.0033347016 -127.28619 0 274700 -127.28619 -127.28619 -0.0044379943 -0.0031340874 -0.0035814743 -0.0065984213 -127.28619 0 274737 -127.28619 -127.28619 0.000191412 -0.0011586839 -0.0028697145 0.0046026344 -127.28619 0 Loop time of 1.35536 on 1 procs for 727 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 = -127.28415837 -127.286189221 -127.286189221 Force two-norm initial, final = 0.618195 1.15544e-05 Force max component initial, final = 0.602082 9.50221e-06 Final line search alpha, max atom move = 1 9.50221e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0291 | 1.0291 | 1.0291 | 0.0 | 75.93 Neigh | 0.15484 | 0.15484 | 0.15484 | 0.0 | 11.42 Comm | 0.046402 | 0.046402 | 0.046402 | 0.0 | 3.42 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.05 Other | | 0.1241 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51604 ave 51604 max 51604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51604 Ave neighs/atom = 444.862 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274737 -127.32921 -127.32921 -112.77926 27.62067 -5.6610713 -360.29739 -127.32921 0 274800 -127.33231 -127.33231 -2.5259891 -2.7951342 -1.1738849 -3.6089484 -127.33231 0 274900 -127.33241 -127.33241 -1.4835257 -0.77915657 -0.99101403 -2.6804066 -127.33241 0 275000 -127.33242 -127.33242 -0.24849553 -0.25959082 -0.1636377 -0.32225808 -127.33242 0 275100 -127.33242 -127.33242 -0.10249218 0.17257758 -0.55949669 0.079442563 -127.33242 0 275200 -127.33242 -127.33242 -0.012825567 -0.0054728337 -0.023534282 -0.0094695856 -127.33242 0 275300 -127.33242 -127.33242 -0.0032462813 -0.010438663 7.5100731e-05 0.00062471857 -127.33242 0 275400 -127.33242 -127.33242 -0.00032744143 -9.1606929e-05 -0.00051769963 -0.00037301774 -127.33242 0 275500 -127.33242 -127.33242 -2.4658008e-07 -3.5559878e-07 4.1474807e-08 -4.2561627e-07 -127.33242 0 275600 -127.33242 -127.33242 -8.6895406e-10 -7.2093089e-11 -2.2836367e-10 -2.3064054e-09 -127.33242 0 275610 -127.33242 -127.33242 -1.825736e-09 -1.2438284e-09 3.4260662e-11 -4.2676403e-09 -127.33242 0 Loop time of 1.59751 on 1 procs for 873 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 = -127.329211758 -127.332416906 -127.332416906 Force two-norm initial, final = 0.76368 1.07278e-11 Force max component initial, final = 0.743637 8.80819e-12 Final line search alpha, max atom move = 1 8.80819e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2755 | 1.2755 | 1.2755 | 0.0 | 79.85 Neigh | 0.14066 | 0.14066 | 0.14066 | 0.0 | 8.80 Comm | 0.05092 | 0.05092 | 0.05092 | 0.0 | 3.19 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.1293 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51604 ave 51604 max 51604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51604 Ave neighs/atom = 444.862 Neighbor list builds = 113 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275610 -127.38452 -127.38452 -134.63868 28.888421 -4.4550219 -428.34942 -127.38452 0 275700 -127.38905 -127.38905 0.68058146 4.3268129 -2.9700263 0.68495782 -127.38905 0 275800 -127.38914 -127.38914 -0.26498892 -0.18726833 0.6146378 -1.2223362 -127.38914 0 275900 -127.38914 -127.38914 0.24968458 -0.16808753 0.50663173 0.41050955 -127.38914 0 276000 -127.38914 -127.38914 0.075613127 0.082786899 0.11695407 0.027098408 -127.38914 0 276100 -127.38914 -127.38914 -0.018124506 -0.032931945 0.0031505775 -0.024592149 -127.38914 0 276200 -127.38914 -127.38914 5.2581523e-05 6.8967925e-05 0.00011297355 -2.4196903e-05 -127.38914 0 276300 -127.38914 -127.38914 8.7003044e-07 -1.509898e-06 -4.427176e-06 8.5471654e-06 -127.38914 0 276343 -127.38914 -127.38914 -3.3865566e-08 -6.8065653e-08 -9.2865846e-08 5.9334801e-08 -127.38914 0 Loop time of 1.59039 on 1 procs for 733 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 = -127.384523565 -127.389137472 -127.389137472 Force two-norm initial, final = 0.90734 6.62028e-09 Force max component initial, final = 0.883788 1.35186e-09 Final line search alpha, max atom move = 1 1.35186e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2677 | 1.2677 | 1.2677 | 0.0 | 79.71 Neigh | 0.11906 | 0.11906 | 0.11906 | 0.0 | 7.49 Comm | 0.05268 | 0.05268 | 0.05268 | 0.0 | 3.31 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.05 Other | | 0.15 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51683 ave 51683 max 51683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51683 Ave neighs/atom = 445.543 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 : 276343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276343 -127.45028 -127.45028 -159.2834 25.83745 -7.9874493 -495.70021 -127.45028 0 276400 -127.4563 -127.4563 6.7283395 -0.70284819 19.05168 1.8361863 -127.4563 0 276500 -127.45656 -127.45656 -0.156143 -1.12464 -0.90611754 1.5623286 -127.45656 0 276600 -127.45656 -127.45656 0.23175362 0.11857278 0.096239278 0.48044881 -127.45656 0 276700 -127.45656 -127.45656 -0.063200836 -0.056226531 -0.089280374 -0.044095603 -127.45656 0 276795 -127.45656 -127.45656 0.0030053367 0.027587943 -0.0084633513 -0.010108582 -127.45656 0 Loop time of 0.849554 on 1 procs for 452 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 = -127.450284904 -127.456563187 -127.456563187 Force two-norm initial, final = 1.04897 6.70049e-05 Force max component initial, final = 1.02234 5.68672e-05 Final line search alpha, max atom move = 1 5.68672e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5923 | 0.5923 | 0.5923 | 0.0 | 69.72 Neigh | 0.15926 | 0.15926 | 0.15926 | 0.0 | 18.75 Comm | 0.030631 | 0.030631 | 0.030631 | 0.0 | 3.61 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.06 Other | | 0.06681 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51739 ave 51739 max 51739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51739 Ave neighs/atom = 446.026 Neighbor list builds = 128 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 : 276795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276795 -127.52647 -127.52647 -181.94588 19.6326 -7.1242642 -558.34598 -127.52647 0 276800 -127.53174 -127.53174 -122.98406 -44.092276 -51.841241 -273.01866 -127.53174 0 276900 -127.53445 -127.53445 -9.9275611 -8.1099527 -32.76988 11.097149 -127.53445 0 277000 -127.53452 -127.53452 0.68618947 -0.5478607 1.2833291 1.3231 -127.53452 0 277100 -127.53452 -127.53452 -0.025839386 0.2042577 0.4135403 -0.69531615 -127.53452 0 277200 -127.53452 -127.53452 0.002016095 0.0044689219 0.0036373872 -0.0020580241 -127.53452 0 277300 -127.53452 -127.53452 -0.00023844685 -0.0070986709 0.017064058 -0.010680728 -127.53452 0 277400 -127.53452 -127.53452 -5.8043201e-05 -0.00010237119 -0.00032224775 0.00025048934 -127.53452 0 277500 -127.53452 -127.53452 3.7131216e-09 7.3792167e-09 1.062608e-08 -6.8659321e-09 -127.53452 0 277600 -127.53452 -127.53452 3.4041448e-09 1.4806618e-08 1.1152738e-08 -1.5746922e-08 -127.53452 0 277674 -127.53452 -127.53452 3.4065669e-10 -3.7575234e-10 4.0752061e-10 9.9020179e-10 -127.53452 0 Loop time of 1.94944 on 1 procs for 879 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 = -127.526471524 -127.534523169 -127.534523169 Force two-norm initial, final = 1.18028 3.14373e-12 Force max component initial, final = 1.15099 2.04128e-12 Final line search alpha, max atom move = 1 2.04128e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4536 | 1.4536 | 1.4536 | 0.0 | 74.57 Neigh | 0.2035 | 0.2035 | 0.2035 | 0.0 | 10.44 Comm | 0.081784 | 0.081784 | 0.081784 | 0.0 | 4.20 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.05 Other | | 0.2094 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51749 ave 51749 max 51749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51749 Ave neighs/atom = 446.112 Neighbor list builds = 138 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277674 -127.61224 -127.61224 -197.39864 12.291135 -5.8680558 -598.61899 -127.61224 0 277700 -127.6204 -127.6204 6.8321949 4.3106412 -9.6989073 25.884851 -127.6204 0 277800 -127.62182 -127.62182 15.321221 12.420153 -2.1278078 35.671318 -127.62182 0 277900 -127.62186 -127.62186 -0.024666398 0.14976632 -0.06256043 -0.16120508 -127.62186 0 278000 -127.62186 -127.62186 0.061158953 0.13151151 0.053034508 -0.0010691583 -127.62186 0 278100 -127.62186 -127.62186 -0.0051433708 -0.0060549581 0.00020816436 -0.0095833186 -127.62186 0 278200 -127.62186 -127.62186 9.3302233e-06 4.1058404e-05 -1.3883156e-05 8.1542185e-07 -127.62186 0 278271 -127.62186 -127.62186 -2.5074316e-07 -4.6371947e-06 1.1866593e-05 -7.9816281e-06 -127.62186 0 Loop time of 1.43448 on 1 procs for 597 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 = -127.612237205 -127.621859209 -127.621859209 Force two-norm initial, final = 1.26557 3.85685e-08 Force max component initial, final = 1.23336 2.4437e-08 Final line search alpha, max atom move = 1 2.4437e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1372 | 1.1372 | 1.1372 | 0.0 | 79.28 Neigh | 0.14233 | 0.14233 | 0.14233 | 0.0 | 9.92 Comm | 0.050703 | 0.050703 | 0.050703 | 0.0 | 3.53 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.04 Other | | 0.1035 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51766 ave 51766 max 51766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51766 Ave neighs/atom = 446.259 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278271 -127.70497 -127.70497 -206.83589 -2.0393927 2.8615575 -621.32985 -127.70497 0 278300 -127.71432 -127.71432 -32.581528 -0.51939004 -56.086519 -41.138675 -127.71432 0 278400 -127.71542 -127.71542 23.961518 9.5283049 20.743562 41.612689 -127.71542 0 278500 -127.71552 -127.71552 -0.58096137 0.95935913 -1.5438039 -1.1584393 -127.71552 0 278600 -127.71552 -127.71552 -0.19984889 -0.31489246 -0.38549285 0.10083863 -127.71552 0 278700 -127.71552 -127.71552 -0.17628111 -0.8920322 0.86133488 -0.49814601 -127.71552 0 278800 -127.71552 -127.71552 0.10988991 0.18100625 0.14375212 0.0049113721 -127.71552 0 278900 -127.71552 -127.71552 0.0058181159 -0.00018305322 0.0075915184 0.010045883 -127.71552 0 279000 -127.71552 -127.71552 8.6207226e-05 0.00013511835 0.000239274 -0.00011577066 -127.71552 0 279100 -127.71552 -127.71552 5.231887e-08 -7.5792681e-08 -1.4721191e-07 3.799612e-07 -127.71552 0 279200 -127.71552 -127.71552 -1.2927667e-09 2.3469703e-09 1.0036679e-10 -6.3256371e-09 -127.71552 0 279226 -127.71552 -127.71552 9.4205478e-10 2.4830587e-09 1.0188708e-09 -6.7576515e-10 -127.71552 0 Loop time of 3.05166 on 1 procs for 955 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 = -127.70496841 -127.7155212 -127.7155212 Force two-norm initial, final = 1.3136 7.6168e-12 Force max component initial, final = 1.27943 5.10956e-12 Final line search alpha, max atom move = 1 5.10956e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2422 | 2.2422 | 2.2422 | 0.0 | 73.47 Neigh | 0.34856 | 0.34856 | 0.34856 | 0.0 | 11.42 Comm | 0.18098 | 0.18098 | 0.18098 | 0.0 | 5.93 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.04 Other | | 0.2786 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51758 ave 51758 max 51758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51758 Ave neighs/atom = 446.19 Neighbor list builds = 188 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279226 -127.79942 -127.79942 -207.78459 -24.794207 11.292775 -609.85233 -127.79942 0 279300 -127.80956 -127.80956 -17.378015 -27.337825 -24.045285 -0.75093716 -127.80956 0 279400 -127.80976 -127.80976 -0.26241607 -1.4887234 1.635291 -0.93381579 -127.80976 0 279500 -127.80977 -127.80977 1.2240763 0.82903599 1.5260366 1.3171563 -127.80977 0 279600 -127.80977 -127.80977 -0.004542303 -0.012984356 0.012645857 -0.01328841 -127.80977 0 279700 -127.80977 -127.80977 -0.00053562295 -0.012912172 0.0068207965 0.0044845068 -127.80977 0 279800 -127.80977 -127.80977 -0.014103654 -0.026692816 -0.014384596 -0.0012335506 -127.80977 0 279900 -127.80977 -127.80977 0.00057351309 0.0020039484 0.00017906817 -0.00046247726 -127.80977 0 280000 -127.80977 -127.80977 -1.4214487e-05 1.1971971e-05 1.4117725e-05 -6.8733158e-05 -127.80977 0 280081 -127.80977 -127.80977 4.1836353e-07 1.8274324e-07 2.7648413e-07 7.9586322e-07 -127.80977 0 Loop time of 1.46875 on 1 procs for 855 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 = -127.79942083 -127.809768142 -127.809768142 Force two-norm initial, final = 1.29083 1.82791e-09 Force max component initial, final = 1.25508 1.63803e-09 Final line search alpha, max atom move = 1 1.63803e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1268 | 1.1268 | 1.1268 | 0.0 | 76.72 Neigh | 0.14652 | 0.14652 | 0.14652 | 0.0 | 9.98 Comm | 0.052284 | 0.052284 | 0.052284 | 0.0 | 3.56 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.017104 | 0.017104 | 0.017104 | 0.0 | 1.16 Other | | 0.1258 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51794 ave 51794 max 51794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51794 Ave neighs/atom = 446.5 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 : 280081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280081 -127.88715 -127.88715 -193.1088 -53.564598 25.891537 -551.65335 -127.88715 0 280100 -127.89441 -127.89441 -9.7958763 -12.656605 -11.727309 -5.0037155 -127.89441 0 280200 -127.89549 -127.89549 -9.005724 -1.5564079 -12.717627 -12.743137 -127.89549 0 280300 -127.89554 -127.89554 0.67286291 0.44915032 2.331128 -0.76168959 -127.89554 0 280400 -127.89554 -127.89554 -0.1169252 -0.059145259 -0.22615095 -0.065479376 -127.89554 0 280500 -127.89554 -127.89554 0.29787428 0.66399297 -0.010459264 0.24008912 -127.89554 0 280600 -127.89554 -127.89554 -0.097793018 -0.3799569 -0.33246905 0.4190469 -127.89554 0 280700 -127.89554 -127.89554 0.00013882631 -0.045717815 -0.026854097 0.072988391 -127.89554 0 280800 -127.89554 -127.89554 0.0081413663 0.020451747 0.028609332 -0.024636981 -127.89554 0 280900 -127.89554 -127.89554 -5.148191e-05 -1.6514288e-05 -0.00018924358 5.131214e-05 -127.89554 0 281000 -127.89554 -127.89554 -1.6130186e-06 -3.5317135e-06 1.1453746e-06 -2.4527168e-06 -127.89554 0 281059 -127.89554 -127.89554 5.4134387e-06 -7.451656e-06 1.6708223e-05 6.983749e-06 -127.89554 0 Loop time of 1.86468 on 1 procs for 978 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 = -127.887147714 -127.895538748 -127.895538748 Force two-norm initial, final = 1.17273 4.03728e-08 Force max component initial, final = 1.13469 3.43502e-08 Final line search alpha, max atom move = 1 3.43502e-08 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4039 | 1.4039 | 1.4039 | 0.0 | 75.29 Neigh | 0.25209 | 0.25209 | 0.25209 | 0.0 | 13.52 Comm | 0.060048 | 0.060048 | 0.060048 | 0.0 | 3.22 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.05 Other | | 0.1473 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281059 -127.95621 -127.95621 -147.66838 -77.876572 51.140952 -416.26953 -127.95621 0 281100 -127.96064 -127.96064 10.925355 0.46151333 13.233366 19.081185 -127.96064 0 281200 -127.96099 -127.96099 -0.90320426 -0.77741385 0.4059339 -2.3381328 -127.96099 0 281300 -127.96102 -127.96102 -0.15710582 -1.256161 0.499519 0.28532451 -127.96102 0 281400 -127.96102 -127.96102 -0.13151688 0.11529534 -0.2445661 -0.2652799 -127.96102 0 281500 -127.96102 -127.96102 -0.2950547 -0.60361652 -0.20524507 -0.07630252 -127.96102 0 281600 -127.96102 -127.96102 0.012178776 0.057875436 -0.039336182 0.017997076 -127.96102 0 281700 -127.96102 -127.96102 -0.0014706632 0.0027857904 -0.0017381726 -0.0054596073 -127.96102 0 281800 -127.96102 -127.96102 8.8544325e-05 -0.0020419941 0.0013482369 0.00095939027 -127.96102 0 281900 -127.96102 -127.96102 6.5950551e-05 0.00022591553 -2.7759596e-05 -3.0427997e-07 -127.96102 0 282000 -127.96102 -127.96102 2.3221291e-08 -2.1309203e-07 -1.0481982e-06 1.3309541e-06 -127.96102 0 282097 -127.96102 -127.96102 -2.0708352e-08 -6.2978591e-09 -3.276429e-08 -2.3062908e-08 -127.96102 0 Loop time of 1.94165 on 1 procs for 1038 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 = -127.956212854 -127.961020645 -127.961020645 Force two-norm initial, final = 0.901411 8.38903e-11 Force max component initial, final = 0.855811 6.73322e-11 Final line search alpha, max atom move = 1 6.73322e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5443 | 1.5443 | 1.5443 | 0.0 | 79.53 Neigh | 0.12784 | 0.12784 | 0.12784 | 0.0 | 6.58 Comm | 0.088041 | 0.088041 | 0.088041 | 0.0 | 4.53 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.06 Other | | 0.1802 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282097 -127.99443 -127.99443 -83.241615 -105.60896 81.09352 -225.2094 -127.99443 0 282100 -127.99456 -127.99456 24.702406 91.614028 -91.97628 74.46947 -127.99456 0 282200 -127.9958 -127.9958 8.51032 9.9642029 6.9031998 8.6635573 -127.9958 0 282300 -127.99581 -127.99581 -0.030738115 -0.073525199 -0.0080683461 -0.010620799 -127.99581 0 282400 -127.99581 -127.99581 -0.023271004 -0.065619809 0.0033085165 -0.0075017183 -127.99581 0 282500 -127.99581 -127.99581 0.0048633361 -0.016040762 0.056700977 -0.026070207 -127.99581 0 282600 -127.99581 -127.99581 0.00071548671 0.0013861612 0.00030961133 0.00045068764 -127.99581 0 282682 -127.99581 -127.99581 8.1397944e-06 7.416598e-06 -1.0239803e-05 2.7242589e-05 -127.99581 0 Loop time of 1.04993 on 1 procs for 585 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 = -127.994430441 -127.99580604 -127.99580604 Force two-norm initial, final = 0.54947 6.18723e-08 Force max component initial, final = 0.462849 5.59911e-08 Final line search alpha, max atom move = 1 5.59911e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85677 | 0.85677 | 0.85677 | 0.0 | 81.60 Neigh | 0.062216 | 0.062216 | 0.062216 | 0.0 | 5.93 Comm | 0.047616 | 0.047616 | 0.047616 | 0.0 | 4.54 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.08258 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 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 : 282682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282682 -127.99653 -127.99653 -3.4948252 -119.22769 109.45921 -0.71599553 -127.99653 0 282700 -127.99657 -127.99657 0.0011256902 0.0064405909 -0.0083656153 0.0053020951 -127.99657 0 282800 -127.99657 -127.99657 6.7847306e-05 0.00010085047 5.0545791e-05 5.2145654e-05 -127.99657 0 282900 -127.99657 -127.99657 7.3141119e-07 6.6274069e-07 1.3031329e-06 2.2835994e-07 -127.99657 0 282960 -127.99657 -127.99657 1.93915e-08 2.3008127e-08 1.3935483e-08 2.1230889e-08 -127.99657 0 Loop time of 0.392223 on 1 procs for 278 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 = -127.996526844 -127.996568506 -127.996568506 Force two-norm initial, final = 0.332583 9.67094e-11 Force max component initial, final = 0.244991 4.72857e-11 Final line search alpha, max atom move = 1 4.72857e-11 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33578 | 0.33578 | 0.33578 | 0.0 | 85.61 Neigh | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.52 Comm | 0.013598 | 0.013598 | 0.013598 | 0.0 | 3.47 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.07 Other | | 0.04047 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 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 : 282960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282960 -127.9678 -127.9678 65.687609 -119.02375 123.91186 192.17472 -127.9678 0 283000 -127.96872 -127.96872 -19.657106 -30.935022 -22.813152 -5.2231456 -127.96872 0 283100 -127.96879 -127.96879 -0.56231125 0.12589867 -1.6523606 -0.16047179 -127.96879 0 283200 -127.96879 -127.96879 0.28294205 0.76628691 0.15074897 -0.068209729 -127.96879 0 283300 -127.96879 -127.96879 0.22581795 0.37749509 0.33466859 -0.034709828 -127.96879 0 283400 -127.96879 -127.96879 -0.029001671 -0.025642434 -0.028254764 -0.033107816 -127.96879 0 283500 -127.96879 -127.96879 0.00068223328 0.00061372334 0.00063160377 0.00080137272 -127.96879 0 283600 -127.96879 -127.96879 -1.1837874e-05 -1.1718009e-05 -1.1215251e-05 -1.2580362e-05 -127.96879 0 283700 -127.96879 -127.96879 -1.1774574e-07 1.0368594e-07 -2.1916318e-06 1.7347086e-06 -127.96879 0 283767 -127.96879 -127.96879 -7.1307267e-10 -3.6255604e-10 -9.3541198e-10 -8.4124999e-10 -127.96879 0 Loop time of 1.41745 on 1 procs for 807 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 = -127.967798988 -127.968793082 -127.968793082 Force two-norm initial, final = 0.53905 4.91977e-12 Force max component initial, final = 0.394881 1.92203e-12 Final line search alpha, max atom move = 1 1.92203e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1843 | 1.1843 | 1.1843 | 0.0 | 83.55 Neigh | 0.066928 | 0.066928 | 0.066928 | 0.0 | 4.72 Comm | 0.044785 | 0.044785 | 0.044785 | 0.0 | 3.16 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.06 Other | | 0.1204 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 283767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283767 -127.92122 -127.92122 117.06508 24.061622 2.3853024 324.74832 -127.92122 0 283800 -127.92344 -127.92344 -25.873219 34.070646 -79.276415 -32.413888 -127.92344 0 283900 -127.92368 -127.92368 0.60699012 -0.10736739 0.48092409 1.4474137 -127.92368 0 284000 -127.92368 -127.92368 -0.76511239 -0.8955953 -0.46367613 -0.93606575 -127.92368 0 284100 -127.92368 -127.92368 0.5842891 0.68328862 0.54908821 0.52049046 -127.92368 0 284200 -127.92368 -127.92368 -0.00071250699 -0.0012365079 -0.010352497 0.0094514835 -127.92368 0 284300 -127.92368 -127.92368 -0.0001954249 -0.00023577296 -0.00025654381 -9.3957925e-05 -127.92368 0 284394 -127.92368 -127.92368 -5.7212198e-06 -8.4394796e-06 -7.3308505e-06 -1.3933295e-06 -127.92368 0 Loop time of 1.32708 on 1 procs for 627 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 = -127.921216038 -127.923680416 -127.923680416 Force two-norm initial, final = 0.68861 2.83226e-08 Force max component initial, final = 0.667384 1.73482e-08 Final line search alpha, max atom move = 1 1.73482e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 78.61 Neigh | 0.087969 | 0.087969 | 0.087969 | 0.0 | 6.63 Comm | 0.068881 | 0.068881 | 0.068881 | 0.0 | 5.19 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.05 Other | | 0.1262 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 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 : 284394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284394 -127.8686 -127.8686 132.35272 -98.492323 113.14105 382.40944 -127.8686 0 284400 -127.87085 -127.87085 -57.158672 -165.14679 46.64925 -52.978478 -127.87085 0 284500 -127.872 -127.872 2.8033377 2.7195685 -8.513925 14.20437 -127.872 0 284600 -127.87201 -127.87201 0.218617 -0.054652923 0.29359158 0.41691233 -127.87201 0 284700 -127.87201 -127.87201 0.043786751 -0.013952904 -0.12169987 0.26701303 -127.87201 0 284800 -127.87201 -127.87201 0.22175328 0.12148503 0.27114355 0.27263126 -127.87201 0 284900 -127.87201 -127.87201 0.0035061039 0.0028314814 0.0040047767 0.0036820536 -127.87201 0 284937 -127.87201 -127.87201 -9.3627629e-06 2.660803e-05 4.5159484e-05 -9.9855803e-05 -127.87201 0 Loop time of 1.00011 on 1 procs for 543 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 = -127.868595136 -127.872011276 -127.872011276 Force two-norm initial, final = 0.865764 2.63681e-07 Force max component initial, final = 0.786071 2.05247e-07 Final line search alpha, max atom move = 1 2.05247e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7703 | 0.7703 | 0.7703 | 0.0 | 77.02 Neigh | 0.10269 | 0.10269 | 0.10269 | 0.0 | 10.27 Comm | 0.049273 | 0.049273 | 0.049273 | 0.0 | 4.93 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.06 Other | | 0.07714 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 284937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284937 -127.81198 -127.81198 144.39274 -88.419593 105.31306 416.28476 -127.81198 0 285000 -127.81588 -127.81588 16.915018 15.645075 33.79795 1.3020294 -127.81588 0 285100 -127.81598 -127.81598 3.7462685 4.1327697 4.6916808 2.4143551 -127.81598 0 285200 -127.81598 -127.81598 -0.28997013 -0.18914621 -0.17162673 -0.50913745 -127.81598 0 285300 -127.81598 -127.81598 0.33292632 0.095330997 0.38040005 0.52304793 -127.81598 0 285400 -127.81598 -127.81598 0.035812914 -0.068750265 0.084556783 0.091632224 -127.81598 0 285500 -127.81598 -127.81598 0.0093166647 -0.026856674 0.031924925 0.022881743 -127.81598 0 285600 -127.81598 -127.81598 0.038381326 0.01896272 0.030371854 0.065809405 -127.81598 0 285700 -127.81598 -127.81598 5.4258313e-05 0.00039966671 -0.0001974053 -3.9486469e-05 -127.81598 0 285800 -127.81598 -127.81598 -7.2726557e-06 -4.3248855e-06 -7.7837445e-06 -9.7093371e-06 -127.81598 0 285900 -127.81598 -127.81598 -4.9628712e-09 4.8529372e-09 -1.2055247e-08 -7.6863037e-09 -127.81598 0 285915 -127.81598 -127.81598 -5.2146715e-09 -5.2546699e-09 -5.5070783e-09 -4.8822665e-09 -127.81598 0 Loop time of 1.53445 on 1 procs for 978 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 = -127.811978666 -127.815978196 -127.815978196 Force two-norm initial, final = 0.925309 2.50492e-11 Force max component initial, final = 0.855945 1.1326e-11 Final line search alpha, max atom move = 1 1.1326e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2657 | 1.2657 | 1.2657 | 0.0 | 82.48 Neigh | 0.06559 | 0.06559 | 0.06559 | 0.0 | 4.27 Comm | 0.054335 | 0.054335 | 0.054335 | 0.0 | 3.54 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.06 Other | | 0.1476 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 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 : 285915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285915 -127.75887 -127.75887 139.47565 -77.13719 91.444364 404.11979 -127.75887 0 286000 -127.76245 -127.76245 2.6674244 2.5263026 3.3306616 2.1453091 -127.76245 0 286100 -127.76255 -127.76255 0.35250907 0.45351229 0.5748336 0.029181326 -127.76255 0 286200 -127.76255 -127.76255 -0.017663169 0.061640244 -0.4275087 0.31287895 -127.76255 0 286300 -127.76255 -127.76255 0.098740136 0.10212516 0.034362257 0.15973299 -127.76255 0 286400 -127.76255 -127.76255 0.0078573467 0.0048031503 0.0061830573 0.012585832 -127.76255 0 286500 -127.76255 -127.76255 0.0044116832 3.2093446e-05 -0.0006875339 0.01389049 -127.76255 0 286600 -127.76255 -127.76255 -0.00080429143 -0.002611767 -0.00099124503 0.0011901377 -127.76255 0 286700 -127.76255 -127.76255 -2.1634135e-06 -3.6962806e-06 -9.8334086e-07 -1.8106191e-06 -127.76255 0 286800 -127.76255 -127.76255 3.0197333e-08 5.7802045e-08 -1.6569156e-08 4.9359111e-08 -127.76255 0 286804 -127.76255 -127.76255 1.6162405e-08 2.8975728e-08 3.0551278e-08 -1.103979e-08 -127.76255 0 Loop time of 1.37956 on 1 procs for 889 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 = -127.758873454 -127.762549089 -127.762549089 Force two-norm initial, final = 0.889547 9.25343e-11 Force max component initial, final = 0.831191 6.2853e-11 Final line search alpha, max atom move = 1 6.2853e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1025 | 1.1025 | 1.1025 | 0.0 | 79.92 Neigh | 0.092927 | 0.092927 | 0.092927 | 0.0 | 6.74 Comm | 0.050606 | 0.050606 | 0.050606 | 0.0 | 3.67 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.07 Other | | 0.1324 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51809 ave 51809 max 51809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51809 Ave neighs/atom = 446.629 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286804 -127.71301 -127.71301 121.30834 -63.469235 74.070022 353.32422 -127.71301 0 286900 -127.71582 -127.71582 -4.0712473 -2.6471537 3.5588237 -13.125412 -127.71582 0 287000 -127.71583 -127.71583 -0.034240655 0.0400295 -0.00059864333 -0.14215282 -127.71583 0 287100 -127.71583 -127.71583 0.060243279 -0.012767598 0.17523668 0.018260759 -127.71583 0 287200 -127.71583 -127.71583 0.0078732069 -0.00020546705 -0.0021182933 0.025943381 -127.71583 0 287300 -127.71583 -127.71583 0.0025085087 0.0022867119 0.0036923823 0.0015464317 -127.71583 0 287400 -127.71583 -127.71583 0.00017364386 0.0011512101 -0.00016857425 -0.00046170433 -127.71583 0 287500 -127.71583 -127.71583 -1.4363789e-05 -1.7671692e-05 2.2128163e-05 -4.7547838e-05 -127.71583 0 287593 -127.71583 -127.71583 4.5646028e-09 2.6411089e-08 -5.3633254e-08 4.0915974e-08 -127.71583 0 Loop time of 1.56648 on 1 procs for 789 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 = -127.713011721 -127.715833406 -127.715833406 Force two-norm initial, final = 0.77395 1.49441e-10 Force max component initial, final = 0.726937 1.10372e-10 Final line search alpha, max atom move = 1 1.10372e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2775 | 1.2775 | 1.2775 | 0.0 | 81.55 Neigh | 0.081238 | 0.081238 | 0.081238 | 0.0 | 5.19 Comm | 0.053995 | 0.053995 | 0.053995 | 0.0 | 3.45 Output | 0.0041473 | 0.0041473 | 0.0041473 | 0.0 | 0.26 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.06 Other | | 0.1487 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51777 ave 51777 max 51777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51777 Ave neighs/atom = 446.353 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 : 287593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287593 -127.67624 -127.67624 99.724084 -47.487686 58.436358 288.22358 -127.67624 0 287600 -127.67748 -127.67748 9.4359919 -16.101476 29.459284 14.950167 -127.67748 0 287700 -127.6781 -127.6781 -18.899521 -14.363215 -28.534348 -13.801001 -127.6781 0 287800 -127.67811 -127.67811 0.19407768 0.71956227 -0.78347846 0.64614924 -127.67811 0 287900 -127.67811 -127.67811 -0.43255439 0.46496168 -1.2329946 -0.52963027 -127.67811 0 288000 -127.67811 -127.67811 -0.16668043 -0.2271679 -0.11905317 -0.15382022 -127.67811 0 288100 -127.67811 -127.67811 -3.82533e-05 -0.0007101311 8.1473897e-05 0.0005138973 -127.67811 0 288200 -127.67811 -127.67811 1.4693222e-07 1.0327087e-07 1.1108218e-07 2.264436e-07 -127.67811 0 288300 -127.67811 -127.67811 1.1163019e-08 1.1141192e-08 1.8034119e-08 4.3137455e-09 -127.67811 0 288306 -127.67811 -127.67811 4.2798316e-09 6.7399918e-09 2.0679346e-09 4.0315685e-09 -127.67811 0 Loop time of 1.76234 on 1 procs for 713 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 = -127.676244508 -127.678110906 -127.678110906 Force two-norm initial, final = 0.628839 1.85965e-11 Force max component initial, final = 0.59316 1.38747e-11 Final line search alpha, max atom move = 1 1.38747e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4216 | 1.4216 | 1.4216 | 0.0 | 80.67 Neigh | 0.085121 | 0.085121 | 0.085121 | 0.0 | 4.83 Comm | 0.06328 | 0.06328 | 0.06328 | 0.0 | 3.59 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.05 Other | | 0.1912 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51777 ave 51777 max 51777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51777 Ave neighs/atom = 446.353 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 : 288306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288306 -127.6495 -127.6495 73.484395 -34.740892 43.095864 212.09821 -127.6495 0 288400 -127.6505 -127.6505 -3.8927632 2.5306466 -0.41540894 -13.793527 -127.6505 0 288500 -127.65051 -127.65051 -0.10437689 -0.19546745 0.090665969 -0.20832918 -127.65051 0 288600 -127.65051 -127.65051 -0.027280485 -0.057158256 0.028637254 -0.053320454 -127.65051 0 288700 -127.65051 -127.65051 0.023155792 0.008278277 0.052317689 0.0088714111 -127.65051 0 288717 -127.65051 -127.65051 -0.0049286517 -0.0033934999 -0.0068010777 -0.0045913776 -127.65051 0 Loop time of 0.7654 on 1 procs for 411 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 = -127.649498193 -127.650508611 -127.650508611 Force two-norm initial, final = 0.462558 1.91277e-05 Force max component initial, final = 0.436596 1.40019e-05 Final line search alpha, max atom move = 1 1.40019e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56654 | 0.56654 | 0.56654 | 0.0 | 74.02 Neigh | 0.083565 | 0.083565 | 0.083565 | 0.0 | 10.92 Comm | 0.028352 | 0.028352 | 0.028352 | 0.0 | 3.70 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.07 Other | | 0.08634 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51761 ave 51761 max 51761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51761 Ave neighs/atom = 446.216 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 : 288717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288717 -127.63316 -127.63316 44.033521 -21.086847 24.371922 128.81549 -127.63316 0 288800 -127.63354 -127.63354 1.4265719 0.92321024 3.6131139 -0.25660857 -127.63354 0 288900 -127.63354 -127.63354 -0.24249283 -0.27115928 -0.29687595 -0.15944328 -127.63354 0 289000 -127.63354 -127.63354 -0.22286988 -0.074444168 -0.14898497 -0.4451805 -127.63354 0 289100 -127.63354 -127.63354 0.0092531413 0.019207784 -0.0026900024 0.011241642 -127.63354 0 289200 -127.63354 -127.63354 0.00044114259 0.00038303306 -0.00044809657 0.0013884913 -127.63354 0 289300 -127.63354 -127.63354 3.8020066e-05 -0.00019081727 0.00079060394 -0.00048572647 -127.63354 0 289400 -127.63354 -127.63354 3.2452112e-06 -3.2340704e-06 8.4340482e-06 4.5356558e-06 -127.63354 0 289500 -127.63354 -127.63354 -1.151365e-09 -1.1547036e-08 -2.7718761e-09 1.0864817e-08 -127.63354 0 289513 -127.63354 -127.63354 9.055723e-09 3.1372128e-09 -1.4020215e-09 2.5431978e-08 -127.63354 0 Loop time of 1.91805 on 1 procs for 796 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 = -127.633158302 -127.633540401 -127.633540401 Force two-norm initial, final = 0.280344 5.32885e-11 Force max component initial, final = 0.265208 5.23594e-11 Final line search alpha, max atom move = 1 5.23594e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5363 | 1.5363 | 1.5363 | 0.0 | 80.10 Neigh | 0.049479 | 0.049479 | 0.049479 | 0.0 | 2.58 Comm | 0.066482 | 0.066482 | 0.066482 | 0.0 | 3.47 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.05 Other | | 0.2647 | | | 13.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51801 ave 51801 max 51801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51801 Ave neighs/atom = 446.56 Neighbor list builds = 45 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289513 -127.62733 -127.62733 15.509617 -9.1535082 8.8463535 46.836007 -127.62733 0 289600 -127.62738 -127.62738 0.48784336 -0.49102003 2.214704 -0.26015391 -127.62738 0 289700 -127.62738 -127.62738 0.0013583649 -0.0077617477 0.073419107 -0.061582265 -127.62738 0 289800 -127.62738 -127.62738 3.1794034e-05 8.1487256e-05 -0.00042886064 0.00044275548 -127.62738 0 289900 -127.62738 -127.62738 2.6496542e-06 3.766082e-06 4.5297332e-06 -3.4685269e-07 -127.62738 0 290000 -127.62738 -127.62738 8.6615777e-09 9.3529294e-09 1.7530663e-08 -8.9885955e-10 -127.62738 0 290037 -127.62738 -127.62738 -4.041413e-09 -7.3957067e-09 -1.4193584e-09 -3.3091739e-09 -127.62738 0 Loop time of 1.62416 on 1 procs for 524 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 = -127.627329069 -127.627380609 -127.627380609 Force two-norm initial, final = 0.10246 2.0992e-11 Force max component initial, final = 0.096437 1.52287e-11 Final line search alpha, max atom move = 1 1.52287e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3683 | 1.3683 | 1.3683 | 0.0 | 84.25 Neigh | 0.037727 | 0.037727 | 0.037727 | 0.0 | 2.32 Comm | 0.058361 | 0.058361 | 0.058361 | 0.0 | 3.59 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.04 Other | | 0.159 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51836 ave 51836 max 51836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51836 Ave neighs/atom = 446.862 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 : 290037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290037 -127.63199 -127.63199 -13.001362 3.7690014 -6.9089532 -35.864136 -127.63199 0 290100 -127.63201 -127.63201 0.44669398 2.8560894 0.14453308 -1.6605406 -127.63201 0 290200 -127.63201 -127.63201 -0.35145117 -0.066984204 -1.0571732 0.069803856 -127.63201 0 290300 -127.63201 -127.63201 -0.27279024 -0.42765202 -0.67441932 0.28370061 -127.63201 0 290400 -127.63201 -127.63201 -0.028892397 -0.21144066 -0.26823946 0.39300293 -127.63201 0 290500 -127.63201 -127.63201 -0.0056264695 0.0079883228 0.021407367 -0.046275098 -127.63201 0 290600 -127.63201 -127.63201 -0.00041294253 0.00078633753 0.00014612273 -0.0021712878 -127.63201 0 290666 -127.63201 -127.63201 -2.667723e-05 8.5945648e-05 -5.5554147e-05 -0.00011042319 -127.63201 0 Loop time of 1.99017 on 1 procs for 629 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 = -127.63198611 -127.632013979 -127.632013979 Force two-norm initial, final = 0.0773081 3.10893e-07 Force max component initial, final = 0.0738484 2.27374e-07 Final line search alpha, max atom move = 1 2.27374e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7392 | 1.7392 | 1.7392 | 0.0 | 87.39 Neigh | 0.042314 | 0.042314 | 0.042314 | 0.0 | 2.13 Comm | 0.048516 | 0.048516 | 0.048516 | 0.0 | 2.44 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.04 Other | | 0.1592 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51797 ave 51797 max 51797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51797 Ave neighs/atom = 446.526 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 : 290666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290666 -127.64716 -127.64716 -36.69651 22.089987 -21.064388 -111.11513 -127.64716 0 290700 -127.64744 -127.64744 0.91867803 0.30117337 2.1738376 0.28102314 -127.64744 0 290800 -127.64746 -127.64746 0.30013596 0.32168084 0.25264952 0.32607752 -127.64746 0 290900 -127.64746 -127.64746 0.018280405 -0.069584787 0.020726904 0.1036991 -127.64746 0 291000 -127.64746 -127.64746 -0.00068668898 0.00018030972 -0.014766104 0.012525727 -127.64746 0 291100 -127.64746 -127.64746 -0.00027347008 -0.00014731498 0.00011529593 -0.00078839119 -127.64746 0 291200 -127.64746 -127.64746 -3.3698658e-06 -1.0743452e-05 -2.6834907e-05 2.7468762e-05 -127.64746 0 291300 -127.64746 -127.64746 -7.6362092e-10 -1.918609e-09 -1.4327508e-09 1.0604971e-09 -127.64746 0 291361 -127.64746 -127.64746 -1.1579786e-08 -2.4700842e-09 -2.2503964e-08 -9.7653111e-09 -127.64746 0 Loop time of 1.46016 on 1 procs for 695 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 = -127.647161352 -127.647460398 -127.647460398 Force two-norm initial, final = 0.243191 5.20894e-11 Force max component initial, final = 0.228792 4.63328e-11 Final line search alpha, max atom move = 1 4.63328e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1573 | 1.1573 | 1.1573 | 0.0 | 79.26 Neigh | 0.14368 | 0.14368 | 0.14368 | 0.0 | 9.84 Comm | 0.037911 | 0.037911 | 0.037911 | 0.0 | 2.60 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.05 Other | | 0.1204 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51839 ave 51839 max 51839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51839 Ave neighs/atom = 446.888 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 : 291361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291361 -127.67277 -127.67277 -60.655156 33.753101 -32.633079 -183.08549 -127.67277 0 291400 -127.67355 -127.67355 16.244084 46.976893 18.545479 -16.790119 -127.67355 0 291500 -127.6736 -127.6736 0.37960868 3.9005597 -1.9173325 -0.84440116 -127.6736 0 291600 -127.67361 -127.67361 0.1206341 0.26791973 -0.087178862 0.18116144 -127.67361 0 291700 -127.67361 -127.67361 -0.34651273 -0.060802416 -0.38727352 -0.59146224 -127.67361 0 291800 -127.67361 -127.67361 0.00047871768 -0.0026044526 -0.0010710639 0.0051116695 -127.67361 0 291900 -127.67361 -127.67361 -0.0040544231 -0.0024597371 -0.013431401 0.0037278684 -127.67361 0 292000 -127.67361 -127.67361 -0.001484174 -0.0021419777 -0.00071335417 -0.0015971899 -127.67361 0 292100 -127.67361 -127.67361 -1.7521977e-06 7.6102773e-06 -6.9422533e-06 -5.9246169e-06 -127.67361 0 292200 -127.67361 -127.67361 1.5664423e-09 1.630839e-09 -1.66881e-10 3.235369e-09 -127.67361 0 292270 -127.67361 -127.67361 -1.5897698e-09 -1.8085473e-09 2.3998009e-09 -5.360563e-09 -127.67361 0 Loop time of 1.73727 on 1 procs for 909 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 = -127.672768287 -127.673605634 -127.673605634 Force two-norm initial, final = 0.399183 1.35526e-11 Force max component initial, final = 0.376946 1.10368e-11 Final line search alpha, max atom move = 1 1.10368e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3655 | 1.3655 | 1.3655 | 0.0 | 78.60 Neigh | 0.093081 | 0.093081 | 0.093081 | 0.0 | 5.36 Comm | 0.050518 | 0.050518 | 0.050518 | 0.0 | 2.91 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.05 Other | | 0.227 | | | 13.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 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 : 292270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292270 -127.70835 -127.70835 -86.050851 43.030531 -49.942305 -251.24078 -127.70835 0 292300 -127.70982 -127.70982 -16.292122 -1.6455739 -30.870278 -16.360513 -127.70982 0 292400 -127.70996 -127.70996 1.7667289 8.205305 -2.0783832 -0.82673524 -127.70996 0 292500 -127.70996 -127.70996 0.078850651 0.093136569 0.07060236 0.072813022 -127.70996 0 292600 -127.70996 -127.70996 -0.0039539754 0.00093602031 0.0050572192 -0.017855166 -127.70996 0 292700 -127.70996 -127.70996 -3.800417e-06 -0.0025745369 0.0043798822 -0.0018167466 -127.70996 0 292800 -127.70996 -127.70996 -1.1150309e-06 -1.0800012e-05 6.7677842e-06 6.8713527e-07 -127.70996 0 292859 -127.70996 -127.70996 7.2518191e-06 5.6736255e-07 4.8661398e-06 1.6321955e-05 -127.70996 0 Loop time of 1.22136 on 1 procs for 589 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 = -127.708351314 -127.709964142 -127.709964142 Force two-norm initial, final = 0.548505 3.61596e-08 Force max component initial, final = 0.517188 3.36e-08 Final line search alpha, max atom move = 1 3.36e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93627 | 0.93627 | 0.93627 | 0.0 | 76.66 Neigh | 0.1269 | 0.1269 | 0.1269 | 0.0 | 10.39 Comm | 0.040754 | 0.040754 | 0.040754 | 0.0 | 3.34 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.05 Other | | 0.1166 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51871 ave 51871 max 51871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51871 Ave neighs/atom = 447.164 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292859 -127.75302 -127.75302 -105.69075 53.878613 -64.048223 -306.90264 -127.75302 0 292900 -127.7553 -127.7553 -15.867022 -17.663707 -4.8396543 -25.097704 -127.7553 0 293000 -127.75549 -127.75549 2.9472785 12.936898 1.866921 -5.9619839 -127.75549 0 293100 -127.7555 -127.7555 -0.40787559 -0.22586106 0.43299682 -1.4307625 -127.7555 0 293200 -127.7555 -127.7555 0.03150387 -0.0087250838 -0.0030700527 0.10630675 -127.7555 0 293300 -127.7555 -127.7555 -0.023857769 -0.012600459 0.0060764896 -0.065049338 -127.7555 0 293400 -127.7555 -127.7555 -0.026764145 -0.076659319 -0.024544836 0.020911721 -127.7555 0 293500 -127.7555 -127.7555 -0.01141983 -0.0074510594 -0.019044067 -0.0077643631 -127.7555 0 293600 -127.7555 -127.7555 -0.0084631107 0.0044489759 -0.0031588493 -0.026679459 -127.7555 0 293618 -127.7555 -127.7555 -0.0014242237 -0.0014324128 -0.0008314043 -0.002008854 -127.7555 0 Loop time of 1.48905 on 1 procs for 759 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 = -127.75302198 -127.755500172 -127.755500172 Force two-norm initial, final = 0.671911 6.69012e-06 Force max component initial, final = 0.631632 4.13451e-06 Final line search alpha, max atom move = 1 4.13451e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.141 | 1.141 | 1.141 | 0.0 | 76.63 Neigh | 0.13833 | 0.13833 | 0.13833 | 0.0 | 9.29 Comm | 0.049542 | 0.049542 | 0.049542 | 0.0 | 3.33 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.06 Other | | 0.1591 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 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 : 293618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293618 -127.805 -127.805 -121.57628 65.032307 -78.406434 -351.35471 -127.805 0 293700 -127.80821 -127.80821 1.166469 0.079716968 8.1030743 -4.6833842 -127.80821 0 293800 -127.80827 -127.80827 2.6329654 1.234871 2.0346442 4.629381 -127.80827 0 293900 -127.80827 -127.80827 -0.2172379 -0.06496698 -0.269361 -0.31738574 -127.80827 0 294000 -127.80827 -127.80827 0.22079929 0.35427207 0.12400188 0.18412393 -127.80827 0 294100 -127.80827 -127.80827 -0.0022285413 -0.0061444926 0.0037873186 -0.0043284497 -127.80827 0 294200 -127.80827 -127.80827 -0.00068030953 -0.0008943105 -0.00045686667 -0.00068975142 -127.80827 0 294300 -127.80827 -127.80827 -1.8230291e-05 -2.5487864e-05 -1.8473414e-05 -1.0729594e-05 -127.80827 0 294400 -127.80827 -127.80827 -4.6856699e-09 -3.9337267e-08 5.7000362e-08 -3.1720104e-08 -127.80827 0 294410 -127.80827 -127.80827 3.7105215e-11 2.655415e-09 -7.5212752e-09 4.9771758e-09 -127.80827 0 Loop time of 1.49033 on 1 procs for 792 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 = -127.804996332 -127.808270337 -127.808270337 Force two-norm initial, final = 0.772327 3.35444e-11 Force max component initial, final = 0.722921 1.54714e-11 Final line search alpha, max atom move = 1 1.54714e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.144 | 1.144 | 1.144 | 0.0 | 76.76 Neigh | 0.12343 | 0.12343 | 0.12343 | 0.0 | 8.28 Comm | 0.04951 | 0.04951 | 0.04951 | 0.0 | 3.32 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.06 Other | | 0.1723 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51943 ave 51943 max 51943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51943 Ave neighs/atom = 447.784 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 : 294410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294410 -127.86082 -127.86082 -128.14676 77.042899 -90.227063 -371.25613 -127.86082 0 294500 -127.86446 -127.86446 -0.77664263 -4.6625626 15.699296 -13.366661 -127.86446 0 294600 -127.8645 -127.8645 0.72773803 0.71466931 0.57187185 0.89667291 -127.8645 0 294700 -127.8645 -127.8645 0.04326718 -0.10630244 0.46489558 -0.2287916 -127.8645 0 294800 -127.8645 -127.8645 0.075477056 0.18135661 0.5596881 -0.51461354 -127.8645 0 294900 -127.8645 -127.8645 0.012408816 -0.044907228 0.17074207 -0.088608397 -127.8645 0 294971 -127.8645 -127.8645 0.002412633 0.0035119665 0.001910904 0.0018150286 -127.8645 0 Loop time of 1.19844 on 1 procs for 561 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 = -127.860823783 -127.864497209 -127.864497209 Force two-norm initial, final = 0.822288 9.87783e-06 Force max component initial, final = 0.763635 7.22049e-06 Final line search alpha, max atom move = 1 7.22049e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91665 | 0.91665 | 0.91665 | 0.0 | 76.49 Neigh | 0.15484 | 0.15484 | 0.15484 | 0.0 | 12.92 Comm | 0.036289 | 0.036289 | 0.036289 | 0.0 | 3.03 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.05 Other | | 0.08989 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51976 ave 51976 max 51976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51976 Ave neighs/atom = 448.069 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 : 294971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294971 -127.91435 -127.91435 -119.58445 88.041396 -98.673119 -348.12163 -127.91435 0 295000 -127.91731 -127.91731 9.0564812 6.5457287 54.480619 -33.856904 -127.91731 0 295100 -127.91764 -127.91764 3.1999479 0.35475886 7.4456757 1.7994093 -127.91764 0 295200 -127.91765 -127.91765 -1.4603981 -2.646654 -0.94910243 -0.78543772 -127.91765 0 295300 -127.91765 -127.91765 -0.28784244 -0.37768747 0.1817939 -0.66763375 -127.91765 0 295400 -127.91765 -127.91765 0.0058878389 -0.00092469952 0.084173059 -0.065584843 -127.91765 0 295500 -127.91765 -127.91765 1.4725155e-06 6.9859602e-06 5.1004852e-07 -3.0784622e-06 -127.91765 0 295552 -127.91765 -127.91765 1.8542343e-07 3.2019538e-07 -4.1133971e-07 6.4741461e-07 -127.91765 0 Loop time of 1.11351 on 1 procs for 581 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 = -127.914351095 -127.917649144 -127.917649144 Force two-norm initial, final = 0.785069 4.39818e-09 Force max component initial, final = 0.715827 1.33134e-09 Final line search alpha, max atom move = 1 1.33134e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84122 | 0.84122 | 0.84122 | 0.0 | 75.55 Neigh | 0.13244 | 0.13244 | 0.13244 | 0.0 | 11.89 Comm | 0.040751 | 0.040751 | 0.040751 | 0.0 | 3.66 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.06 Other | | 0.09834 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51994 ave 51994 max 51994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51994 Ave neighs/atom = 448.224 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 : 295552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295552 -127.95628 -127.95628 -92.132659 94.2854 -102.75261 -267.93077 -127.95628 0 295600 -127.95811 -127.95811 -10.437637 19.90389 -26.676023 -24.540776 -127.95811 0 295700 -127.95823 -127.95823 -0.79731529 10.46489 2.4224721 -15.279308 -127.95823 0 295800 -127.95824 -127.95824 0.19132816 0.98205612 -0.70700263 0.298931 -127.95824 0 295900 -127.95824 -127.95824 -0.50255089 0.18607307 -0.76629386 -0.92743188 -127.95824 0 296000 -127.95824 -127.95824 0.0023804583 0.021062682 -0.0090477535 -0.0048735531 -127.95824 0 296100 -127.95824 -127.95824 -1.7203125e-05 -1.1475408e-05 -3.1150504e-05 -8.9834636e-06 -127.95824 0 296200 -127.95824 -127.95824 1.9659576e-07 -2.9261348e-07 1.5518142e-06 -6.6941338e-07 -127.95824 0 296300 -127.95824 -127.95824 5.3516234e-10 -1.4367275e-09 3.8996274e-09 -8.574129e-10 -127.95824 0 296389 -127.95824 -127.95824 -3.8424324e-09 -9.7088682e-09 -3.9131159e-09 2.0946869e-09 -127.95824 0 Loop time of 1.8605 on 1 procs for 837 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 = -127.956278875 -127.958239817 -127.958239817 Force two-norm initial, final = 0.6353 2.24298e-11 Force max component initial, final = 0.550776 1.995e-11 Final line search alpha, max atom move = 1 1.995e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4769 | 1.4769 | 1.4769 | 0.0 | 79.38 Neigh | 0.12578 | 0.12578 | 0.12578 | 0.0 | 6.76 Comm | 0.068805 | 0.068805 | 0.068805 | 0.0 | 3.70 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.05 Other | | 0.1878 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52018 ave 52018 max 52018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52018 Ave neighs/atom = 448.431 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 : 296389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296389 -127.97463 -127.97463 -37.598751 99.677255 -96.903568 -115.56994 -127.97463 0 296400 -127.97494 -127.97494 2.0628323 -62.645778 24.419749 44.414526 -127.97494 0 296500 -127.97502 -127.97502 -1.223842 -1.9543585 -0.0080072331 -1.7091602 -127.97502 0 296600 -127.97502 -127.97502 -0.10628449 -0.26960193 -0.20012196 0.15087043 -127.97502 0 296700 -127.97502 -127.97502 -0.054581041 -0.077105537 0.06477394 -0.15141153 -127.97502 0 296800 -127.97502 -127.97502 0.066805768 0.16405054 0.043119911 -0.006753151 -127.97502 0 296900 -127.97502 -127.97502 -0.0043949787 -0.0013288164 -0.0024284323 -0.0094276873 -127.97502 0 297000 -127.97502 -127.97502 1.2707469e-05 9.0723731e-06 1.6585584e-06 2.7391474e-05 -127.97502 0 297100 -127.97502 -127.97502 9.9186899e-06 9.1708982e-06 1.0660911e-05 9.9242607e-06 -127.97502 0 297198 -127.97502 -127.97502 -2.5005193e-09 -2.4298923e-09 -4.0170363e-09 -1.0546293e-09 -127.97502 0 Loop time of 1.42625 on 1 procs for 809 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 = -127.974630982 -127.97501873 -127.97501873 Force two-norm initial, final = 0.376114 1.44022e-11 Force max component initial, final = 0.237523 8.25649e-12 Final line search alpha, max atom move = 1 8.25649e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1613 | 1.1613 | 1.1613 | 0.0 | 81.42 Neigh | 0.052654 | 0.052654 | 0.052654 | 0.0 | 3.69 Comm | 0.046333 | 0.046333 | 0.046333 | 0.0 | 3.25 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.06 Other | | 0.1649 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52026 ave 52026 max 52026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52026 Ave neighs/atom = 448.5 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297198 -127.95911 -127.95911 39.445057 96.570267 -81.059442 102.82435 -127.95911 0 297200 -127.95915 -127.95915 -0.22881859 1.9791873 7.7663775 -10.432021 -127.95915 0 297300 -127.95939 -127.95939 -0.21953507 -1.4723429 0.69101228 0.12272544 -127.95939 0 297400 -127.95939 -127.95939 -0.044193723 0.042467383 0.10858733 -0.28363588 -127.95939 0 297500 -127.95939 -127.95939 -0.065951003 -0.0015573323 -0.0399492 -0.15634648 -127.95939 0 297600 -127.95939 -127.95939 -0.00081189981 0.010178351 -0.0037915135 -0.0088225369 -127.95939 0 297700 -127.95939 -127.95939 -1.1883526e-05 -9.8361318e-06 -1.8520386e-05 -7.2940594e-06 -127.95939 0 297800 -127.95939 -127.95939 -1.6104028e-07 -1.7027238e-06 3.3380122e-07 8.8580175e-07 -127.95939 0 297900 -127.95939 -127.95939 -3.5231067e-09 1.7668406e-09 -7.1002048e-09 -5.2359559e-09 -127.95939 0 297970 -127.95939 -127.95939 2.0170478e-10 7.9009623e-09 -6.755683e-09 -5.4016496e-10 -127.95939 0 Loop time of 1.54807 on 1 procs for 772 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 = -127.959109082 -127.959394168 -127.959394168 Force two-norm initial, final = 0.338367 2.28799e-11 Force max component initial, final = 0.211311 1.62365e-11 Final line search alpha, max atom move = 1 1.62365e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2894 | 1.2894 | 1.2894 | 0.0 | 83.29 Neigh | 0.047309 | 0.047309 | 0.047309 | 0.0 | 3.06 Comm | 0.043699 | 0.043699 | 0.043699 | 0.0 | 2.82 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.05 Other | | 0.1666 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52018 ave 52018 max 52018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52018 Ave neighs/atom = 448.431 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 : 297970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297970 -127.90765 -127.90765 124.48917 82.973991 -57.433918 347.92745 -127.90765 0 298000 -127.91024 -127.91024 7.4802494 -2.5200538 15.013949 9.9468531 -127.91024 0 298100 -127.91053 -127.91053 -0.28607495 -0.45601704 -1.0735951 0.67138725 -127.91053 0 298200 -127.91053 -127.91053 -0.24613437 -0.55575537 0.14749578 -0.33014352 -127.91053 0 298300 -127.91053 -127.91053 -0.018178438 -0.20162912 -0.14898123 0.29607504 -127.91053 0 298400 -127.91053 -127.91053 0.035135239 0.037705582 -0.1570309 0.22473103 -127.91053 0 298500 -127.91053 -127.91053 0.002327059 0.0045122864 0.0030029792 -0.00053408869 -127.91053 0 298600 -127.91053 -127.91053 0.0074310256 0.008812389 0.0072980228 0.0061826651 -127.91053 0 298700 -127.91053 -127.91053 4.9116037e-06 -7.0457962e-05 -0.00018927574 0.00027446852 -127.91053 0 298800 -127.91053 -127.91053 1.4502296e-09 -1.4762877e-09 -5.5929349e-09 1.1419911e-08 -127.91053 0 298900 -127.91053 -127.91053 3.9678178e-10 8.7510377e-10 -2.3538583e-09 2.6690999e-09 -127.91053 0 299000 -127.91053 -127.91053 -5.4851923e-10 3.9618614e-10 -2.642308e-11 -2.0153208e-09 -127.91053 0 299034 -127.91053 -127.91053 -1.7474958e-10 2.4447976e-09 -8.0491891e-10 -2.1641275e-09 -127.91053 0 Loop time of 2.00331 on 1 procs for 1064 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 = -127.907647823 -127.910527803 -127.910527803 Force two-norm initial, final = 0.764994 7.18487e-12 Force max component initial, final = 0.715072 5.02584e-12 Final line search alpha, max atom move = 1 5.02584e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6757 | 1.6757 | 1.6757 | 0.0 | 83.65 Neigh | 0.073801 | 0.073801 | 0.073801 | 0.0 | 3.68 Comm | 0.062487 | 0.062487 | 0.062487 | 0.0 | 3.12 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.06 Other | | 0.1899 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 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 : 299034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299034 -127.8292 -127.8292 195.92904 61.301731 -33.5846 560.07 -127.8292 0 299100 -127.83598 -127.83598 -10.396721 -10.73406 -12.660032 -7.7960694 -127.83598 0 299200 -127.83621 -127.83621 -0.49817343 -1.0972216 -1.4335022 1.0362035 -127.83621 0 299300 -127.83622 -127.83622 -1.4297403 -1.5985396 -1.0280354 -1.6626458 -127.83622 0 299400 -127.83622 -127.83622 0.13836766 0.12272935 0.12652124 0.16585238 -127.83622 0 299500 -127.83622 -127.83622 0.041185741 0.12128835 0.095706817 -0.093437946 -127.83622 0 299600 -127.83622 -127.83622 -0.00082045117 -0.00060226356 -0.00075384099 -0.001105249 -127.83622 0 299700 -127.83622 -127.83622 0.00013982698 0.00027709054 1.7408934e-05 0.00012498146 -127.83622 0 299800 -127.83622 -127.83622 4.6709173e-08 7.3532143e-07 -5.6322537e-07 -3.1968545e-08 -127.83622 0 299861 -127.83622 -127.83622 -6.4272622e-08 -3.0255222e-08 -6.7164909e-08 -9.5397737e-08 -127.83622 0 Loop time of 1.6641 on 1 procs for 827 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 = -127.829197147 -127.836219488 -127.836219488 Force two-norm initial, final = 1.1937 2.4803e-10 Force max component initial, final = 1.15137 1.96097e-10 Final line search alpha, max atom move = 1 1.96097e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2511 | 1.2511 | 1.2511 | 0.0 | 75.18 Neigh | 0.14544 | 0.14544 | 0.14544 | 0.0 | 8.74 Comm | 0.082776 | 0.082776 | 0.082776 | 0.0 | 4.97 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Other | | 0.1836 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 299861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299861 -127.73786 -127.73786 237.18432 31.056761 -12.89685 693.39304 -127.73786 0 299900 -127.74737 -127.74737 -41.79196 -88.617648 78.13177 -114.89 -127.74737 0 300000 -127.74815 -127.74815 -5.1565037 -4.6659531 -11.449408 0.64585031 -127.74815 0 300100 -127.74815 -127.74815 -0.20514452 -0.6861385 -0.56106255 0.6317675 -127.74815 0 300200 -127.74815 -127.74815 0.47486014 0.56987005 0.10155374 0.75315664 -127.74815 0 300300 -127.74815 -127.74815 0.29948948 0.23121322 0.70974016 -0.042484956 -127.74815 0 300400 -127.74815 -127.74815 0.24466662 0.096166847 0.28674579 0.35108721 -127.74815 0 300500 -127.74815 -127.74815 -0.053724647 -0.14331401 -0.03775728 0.019897347 -127.74815 0 300600 -127.74815 -127.74815 -0.0032777702 0.034021278 -0.021949111 -0.021905477 -127.74815 0 300700 -127.74815 -127.74815 0.0096934698 0.013200428 0.0086478868 0.007232095 -127.74815 0 300800 -127.74815 -127.74815 -1.3250977e-05 -6.7535799e-05 0.00021523695 -0.00018745408 -127.74815 0 300900 -127.74815 -127.74815 -3.1239497e-06 -5.7369363e-06 -5.6841575e-05 5.3206662e-05 -127.74815 0 301000 -127.74815 -127.74815 -3.3163342e-06 -5.9635249e-06 -7.2889777e-06 3.3035001e-06 -127.74815 0 301100 -127.74815 -127.74815 -2.894315e-08 6.3785834e-09 2.6511533e-07 -3.5832336e-07 -127.74815 0 301163 -127.74815 -127.74815 -4.5600211e-09 3.8419729e-10 -8.4964086e-09 -5.567852e-09 -127.74815 0 Loop time of 3.34689 on 1 procs for 1302 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 = -127.737864703 -127.748154478 -127.748154478 Force two-norm initial, final = 1.46843 2.12329e-11 Force max component initial, final = 1.42603 1.74819e-11 Final line search alpha, max atom move = 1 1.74819e-11 Iterations, force evaluations = 1302 2603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7874 | 2.7874 | 2.7874 | 0.0 | 83.28 Neigh | 0.10779 | 0.10779 | 0.10779 | 0.0 | 3.22 Comm | 0.12027 | 0.12027 | 0.12027 | 0.0 | 3.59 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Modify | 0.011271 | 0.011271 | 0.011271 | 0.0 | 0.34 Other | | 0.3198 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 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 : 301163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301163 -127.64536 -127.64536 250.89864 4.7030827 2.4975924 745.49526 -127.64536 0 301200 -127.65594 -127.65594 -11.137041 -19.908015 -30.076095 16.572987 -127.65594 0 301300 -127.65686 -127.65686 0.10364183 -0.23013429 -0.18687975 0.72793953 -127.65686 0 301400 -127.65687 -127.65687 -0.22462301 -0.96759942 -0.37376002 0.6674904 -127.65687 0 301500 -127.65687 -127.65687 -0.23270864 -0.25123094 -0.30262109 -0.1442739 -127.65687 0 301600 -127.65687 -127.65687 0.17480357 -0.054933691 0.59448445 -0.015140048 -127.65687 0 301700 -127.65687 -127.65687 0.15587481 -0.29591425 0.69834542 0.065193257 -127.65687 0 301800 -127.65687 -127.65687 0.11739643 -0.078466539 0.012722117 0.41793372 -127.65687 0 301900 -127.65687 -127.65687 -0.0093587877 0.013768315 -0.026371739 -0.015472939 -127.65687 0 302000 -127.65687 -127.65687 -0.0005101474 0.00030804324 -0.00079976541 -0.00103872 -127.65687 0 302100 -127.65687 -127.65687 -0.00013887816 -0.00016269953 -0.00011080053 -0.00014313443 -127.65687 0 302200 -127.65687 -127.65687 -4.5679827e-07 -4.5547934e-07 -1.1152223e-06 2.0030684e-07 -127.65687 0 302300 -127.65687 -127.65687 -4.2003165e-09 -8.3137797e-09 -3.9750361e-13 -4.2867724e-09 -127.65687 0 302325 -127.65687 -127.65687 -4.7660483e-09 -7.0972743e-09 -6.8938429e-09 -3.0702764e-10 -127.65687 0 Loop time of 2.74194 on 1 procs for 1162 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 = -127.64535702 -127.656869529 -127.656869529 Force two-norm initial, final = 1.57658 2.43638e-11 Force max component initial, final = 1.53395 1.46132e-11 Final line search alpha, max atom move = 1 1.46132e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1663 | 2.1663 | 2.1663 | 0.0 | 79.00 Neigh | 0.15865 | 0.15865 | 0.15865 | 0.0 | 5.79 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 4.02 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.05 Other | | 0.305 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302325 -127.55856 -127.55856 242.27507 -14.52999 7.9758879 733.37932 -127.55856 0 302400 -127.56932 -127.56932 23.003876 34.630057 4.8478372 29.533733 -127.56932 0 302500 -127.56949 -127.56949 0.13094961 -0.011774067 0.46500161 -0.060378711 -127.56949 0 302600 -127.5695 -127.5695 -0.039449744 -0.14893425 -0.042904 0.073489017 -127.5695 0 302700 -127.5695 -127.5695 -0.010868767 0.038931932 -0.078716209 0.007177975 -127.5695 0 302800 -127.5695 -127.5695 0.030128318 0.035423842 -0.037936135 0.092897246 -127.5695 0 302900 -127.5695 -127.5695 6.8137445e-05 -0.00068715194 0.0033789861 -0.0024874219 -127.5695 0 303000 -127.5695 -127.5695 3.2767018e-05 8.0363899e-05 -3.1125167e-05 4.9062323e-05 -127.5695 0 303100 -127.5695 -127.5695 -6.0011235e-06 -3.0311516e-06 -1.577718e-06 -1.3394501e-05 -127.5695 0 303173 -127.5695 -127.5695 -4.9752741e-10 -6.9908377e-10 -1.8460448e-09 1.0525463e-09 -127.5695 0 Loop time of 2.27714 on 1 procs for 848 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.558564297 -127.56949826 -127.56949826 Force two-norm initial, final = 1.55088 7.78139e-12 Force max component initial, final = 1.50984 3.80237e-12 Final line search alpha, max atom move = 1 3.80237e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7665 | 1.7665 | 1.7665 | 0.0 | 77.58 Neigh | 0.18381 | 0.18381 | 0.18381 | 0.0 | 8.07 Comm | 0.075878 | 0.075878 | 0.075878 | 0.0 | 3.33 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.04 Other | | 0.2498 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303173 -127.4807 -127.4807 221.51204 -27.323303 11.284471 680.57494 -127.4807 0 303200 -127.48915 -127.48915 -70.404478 -14.967891 -16.63017 -179.61537 -127.48915 0 303300 -127.49008 -127.49008 2.0962739 5.2250489 10.236488 -9.172715 -127.49008 0 303400 -127.4901 -127.4901 -2.9760657 -3.7466872 -2.6456855 -2.5358242 -127.4901 0 303500 -127.49011 -127.49011 -0.11780461 -0.21118798 -0.15056239 0.0083365386 -127.49011 0 303600 -127.49011 -127.49011 -0.0082920098 0.0055173092 -0.036765862 0.0063725232 -127.49011 0 303700 -127.49011 -127.49011 -2.5973305e-05 0.00024733474 -0.00013346705 -0.00019178761 -127.49011 0 303800 -127.49011 -127.49011 -2.3814883e-05 -4.8123511e-05 -1.0014056e-05 -1.3307083e-05 -127.49011 0 303900 -127.49011 -127.49011 4.7624928e-06 8.076943e-06 1.5259686e-06 4.6845668e-06 -127.49011 0 303923 -127.49011 -127.49011 -2.1280808e-07 -2.0386801e-07 -2.2214101e-07 -2.1241523e-07 -127.49011 0 Loop time of 1.85347 on 1 procs for 750 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 = -127.480699538 -127.490106444 -127.490106444 Force two-norm initial, final = 1.43983 8.24015e-10 Force max component initial, final = 1.40189 4.57796e-10 Final line search alpha, max atom move = 1 4.57796e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2539 | 1.2539 | 1.2539 | 0.0 | 67.65 Neigh | 0.29506 | 0.29506 | 0.29506 | 0.0 | 15.92 Comm | 0.086787 | 0.086787 | 0.086787 | 0.0 | 4.68 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.05 Other | | 0.2167 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51773 ave 51773 max 51773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51773 Ave neighs/atom = 446.319 Neighbor list builds = 132 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 : 303923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303923 -127.4133 -127.4133 197.12353 -29.404213 13.620413 607.15439 -127.4133 0 304000 -127.42059 -127.42059 5.3533937 -18.524481 -3.0985316 37.683193 -127.42059 0 304100 -127.4207 -127.4207 -0.63680782 0.13556191 -0.48929154 -1.5566938 -127.4207 0 304200 -127.42071 -127.42071 0.43666773 0.53692272 1.1751804 -0.40209992 -127.42071 0 304300 -127.42071 -127.42071 0.0024771279 -0.040622908 -0.015967612 0.064021903 -127.42071 0 304400 -127.42071 -127.42071 -0.0007774857 -0.0051597032 -0.0033636249 0.006190871 -127.42071 0 304500 -127.42071 -127.42071 -0.00012704819 -0.00016972435 -0.00021840551 6.9853029e-06 -127.42071 0 304600 -127.42071 -127.42071 -2.6390188e-05 -8.835956e-06 -5.574168e-05 -1.4592928e-05 -127.42071 0 304700 -127.42071 -127.42071 3.4234934e-10 1.0286342e-09 5.4152072e-10 -5.4310684e-10 -127.42071 0 304800 -127.42071 -127.42071 -7.3685121e-09 -3.2076978e-08 5.3016388e-09 4.6698031e-09 -127.42071 0 304900 -127.42071 -127.42071 -1.5202702e-10 -1.0674069e-09 -5.725865e-10 1.1839123e-09 -127.42071 0 304907 -127.42071 -127.42071 9.4817371e-10 6.648982e-10 7.8555423e-11 2.1010675e-09 -127.42071 0 Loop time of 1.99255 on 1 procs for 984 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 = -127.413304707 -127.420710549 -127.420710549 Force two-norm initial, final = 1.28466 4.80906e-12 Force max component initial, final = 1.25132 4.33015e-12 Final line search alpha, max atom move = 1 4.33015e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5321 | 1.5321 | 1.5321 | 0.0 | 76.89 Neigh | 0.14497 | 0.14497 | 0.14497 | 0.0 | 7.28 Comm | 0.095659 | 0.095659 | 0.095659 | 0.0 | 4.80 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.06 Other | | 0.2185 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 304907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304907 -127.35642 -127.35642 164.53241 -36.920018 12.942127 517.57513 -127.35642 0 305000 -127.36183 -127.36183 -1.5686603 0.10396491 -2.8866646 -1.9232812 -127.36183 0 305100 -127.36187 -127.36187 0.43463602 0.51769403 0.073838482 0.71237553 -127.36187 0 305200 -127.36187 -127.36187 -0.031133317 -0.043287057 -0.024357683 -0.025755211 -127.36187 0 305300 -127.36187 -127.36187 0.020436712 -0.0083961593 0.034810637 0.034895658 -127.36187 0 305400 -127.36187 -127.36187 -0.0015195653 -0.0011267657 -0.0017682768 -0.0016636535 -127.36187 0 305500 -127.36187 -127.36187 -1.5394482e-06 1.4748092e-05 2.1639287e-05 -4.1005723e-05 -127.36187 0 305600 -127.36187 -127.36187 5.9317781e-06 9.2175723e-06 4.4541473e-06 4.1236148e-06 -127.36187 0 305700 -127.36187 -127.36187 -1.753616e-08 -1.6626971e-08 -3.7104974e-09 -3.2271013e-08 -127.36187 0 305702 -127.36187 -127.36187 7.7792609e-09 2.3699581e-08 3.4564065e-09 -3.8182048e-09 -127.36187 0 Loop time of 1.38535 on 1 procs for 795 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 = -127.356419276 -127.361870921 -127.361870921 Force two-norm initial, final = 1.09676 5.25457e-11 Force max component initial, final = 1.06721 4.88902e-11 Final line search alpha, max atom move = 1 4.88902e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 80.79 Neigh | 0.085813 | 0.085813 | 0.085813 | 0.0 | 6.19 Comm | 0.048405 | 0.048405 | 0.048405 | 0.0 | 3.49 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.06 Other | | 0.1308 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51661 ave 51661 max 51661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51661 Ave neighs/atom = 445.353 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 : 305702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305702 -127.30972 -127.30972 133.37055 -35.824761 9.3011287 426.63529 -127.30972 0 305800 -127.31345 -127.31345 -16.241819 -7.5236673 -4.1214231 -37.080366 -127.31345 0 305900 -127.31348 -127.31348 0.7414259 1.8273809 0.42664409 -0.029747307 -127.31348 0 306000 -127.31348 -127.31348 0.2990489 -0.45698633 0.57832362 0.77580941 -127.31348 0 306100 -127.31348 -127.31348 -0.0020967986 -0.0061065286 0.024733941 -0.024917808 -127.31348 0 306200 -127.31348 -127.31348 0.00047154453 -4.1019665e-06 0.0015356622 -0.00011692664 -127.31348 0 306300 -127.31348 -127.31348 2.3869229e-05 1.2978423e-05 2.5635854e-05 3.2993409e-05 -127.31348 0 306333 -127.31348 -127.31348 -3.3334036e-06 -1.8216143e-06 -2.6554064e-06 -5.5231901e-06 -127.31348 0 Loop time of 1.24671 on 1 procs for 631 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 = -127.309718805 -127.313483628 -127.313483628 Force two-norm initial, final = 0.904886 1.31996e-08 Force max component initial, final = 0.880065 1.13932e-08 Final line search alpha, max atom move = 1 1.13932e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97435 | 0.97435 | 0.97435 | 0.0 | 78.15 Neigh | 0.10989 | 0.10989 | 0.10989 | 0.0 | 8.81 Comm | 0.045907 | 0.045907 | 0.045907 | 0.0 | 3.68 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.06 Other | | 0.1157 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51645 ave 51645 max 51645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51645 Ave neighs/atom = 445.216 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 : 306333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306333 -127.2729 -127.2729 104.9407 -30.924122 8.4629281 337.28329 -127.2729 0 306400 -127.27522 -127.27522 -5.2268103 0.91417867 -3.6817841 -12.912825 -127.27522 0 306500 -127.27528 -127.27528 -0.56835526 -0.58090331 -0.47490997 -0.64925249 -127.27528 0 306600 -127.27528 -127.27528 -0.45307674 -0.52551733 -0.34305633 -0.49065656 -127.27528 0 306700 -127.27528 -127.27528 -0.08092699 -0.077254885 -0.1068667 -0.058659388 -127.27528 0 306800 -127.27528 -127.27528 -0.10111465 -0.02257742 -0.12301575 -0.15775077 -127.27528 0 306831 -127.27528 -127.27528 -0.0048039918 -0.0028260105 0.0045849964 -0.016170961 -127.27528 0 Loop time of 1.11583 on 1 procs for 498 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 = -127.272898618 -127.275280766 -127.275280766 Force two-norm initial, final = 0.715908 6.84862e-05 Force max component initial, final = 0.695994 3.33693e-05 Final line search alpha, max atom move = 1 3.33693e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83616 | 0.83616 | 0.83616 | 0.0 | 74.94 Neigh | 0.095819 | 0.095819 | 0.095819 | 0.0 | 8.59 Comm | 0.063787 | 0.063787 | 0.063787 | 0.0 | 5.72 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.05 Other | | 0.1193 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51610 ave 51610 max 51610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51610 Ave neighs/atom = 444.914 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 : 306831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306831 -127.24555 -127.24555 78.664889 -23.287721 7.5487825 251.73361 -127.24555 0 306900 -127.24686 -127.24686 -0.81626371 4.5305713 -1.9736293 -5.0057332 -127.24686 0 307000 -127.24689 -127.24689 1.4002539 0.76563107 2.0518754 1.3832553 -127.24689 0 307100 -127.24689 -127.24689 -1.1599719 -0.96191856 -1.5024477 -1.0155496 -127.24689 0 307200 -127.24689 -127.24689 0.53913958 0.79954867 0.29575496 0.52211512 -127.24689 0 307300 -127.24689 -127.24689 0.012038033 -0.0076951964 -0.019534621 0.063343916 -127.24689 0 307400 -127.24689 -127.24689 0.024046784 0.062874953 -0.024962738 0.034228137 -127.24689 0 307500 -127.24689 -127.24689 0.0072429886 0.027827177 -0.014834175 0.0087359637 -127.24689 0 307600 -127.24689 -127.24689 -0.0009205505 0.0031525228 0.0014468717 -0.007361046 -127.24689 0 307670 -127.24689 -127.24689 -2.5459627e-07 -1.4543878e-06 2.3466934e-06 -1.6560944e-06 -127.24689 0 Loop time of 1.81787 on 1 procs for 839 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 = -127.245549267 -127.246887073 -127.246887073 Force two-norm initial, final = 0.534321 5.54285e-08 Force max component initial, final = 0.519607 1.15073e-08 Final line search alpha, max atom move = 1 1.15073e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4871 | 1.4871 | 1.4871 | 0.0 | 81.80 Neigh | 0.097803 | 0.097803 | 0.097803 | 0.0 | 5.38 Comm | 0.07205 | 0.07205 | 0.07205 | 0.0 | 3.96 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.05 Other | | 0.1598 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51593 ave 51593 max 51593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51593 Ave neighs/atom = 444.767 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 : 307670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307670 -127.22733 -127.22733 51.58338 -17.155397 4.4219503 167.48359 -127.22733 0 307700 -127.22787 -127.22787 -1.6669442 -1.9911119 -0.47916907 -2.5305516 -127.22787 0 307800 -127.22793 -127.22793 0.064673147 -1.044585 -1.712874 2.9514785 -127.22793 0 307900 -127.22793 -127.22793 -0.19604853 -0.12289571 -0.16114781 -0.30410208 -127.22793 0 308000 -127.22793 -127.22793 0.050084417 0.044519333 0.20895031 -0.10321639 -127.22793 0 308100 -127.22793 -127.22793 0.00099881672 0.0025117774 -0.0028414787 0.0033261515 -127.22793 0 308200 -127.22793 -127.22793 -5.9657884e-05 6.0240944e-06 -8.8268662e-05 -9.6729084e-05 -127.22793 0 308300 -127.22793 -127.22793 -3.3518107e-06 -4.3877687e-06 -6.5042948e-06 8.3663153e-07 -127.22793 0 308400 -127.22793 -127.22793 -8.2150077e-08 -6.6508627e-08 -8.3496792e-08 -9.6444812e-08 -127.22793 0 308449 -127.22793 -127.22793 1.4442939e-08 5.8123348e-09 9.8017414e-09 2.7714739e-08 -127.22793 0 Loop time of 1.47127 on 1 procs for 779 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 = -127.227330901 -127.22793068 -127.22793068 Force two-norm initial, final = 0.355744 6.37714e-11 Force max component initial, final = 0.34578 5.72189e-11 Final line search alpha, max atom move = 1 5.72189e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1346 | 1.1346 | 1.1346 | 0.0 | 77.11 Neigh | 0.15587 | 0.15587 | 0.15587 | 0.0 | 10.59 Comm | 0.040785 | 0.040785 | 0.040785 | 0.0 | 2.77 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.05 Other | | 0.1391 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51561 ave 51561 max 51561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51561 Ave neighs/atom = 444.491 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 : 308449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308449 -127.21799 -127.21799 27.577065 -5.4710802 1.8606989 86.341576 -127.21799 0 308500 -127.21815 -127.21815 -2.2264997 1.1729287 -1.4042793 -6.4481486 -127.21815 0 308600 -127.21815 -127.21815 -0.13853324 0.0072248912 -0.013713931 -0.40911068 -127.21815 0 308700 -127.21815 -127.21815 -0.039008837 0.027038671 -0.13649396 -0.007571223 -127.21815 0 308800 -127.21815 -127.21815 -0.023122667 -0.017350835 -0.05111797 -0.00089919601 -127.21815 0 308900 -127.21815 -127.21815 -0.00066445944 -0.0014878889 0.00066155353 -0.0011670429 -127.21815 0 309000 -127.21815 -127.21815 -3.0963167e-05 -4.6868009e-05 -3.239754e-05 -1.3623952e-05 -127.21815 0 309100 -127.21815 -127.21815 -1.0622115e-07 -2.6098546e-07 -2.2524099e-07 1.6756299e-07 -127.21815 0 309200 -127.21815 -127.21815 1.1315927e-08 8.3038333e-09 -2.9364458e-08 5.5008406e-08 -127.21815 0 309223 -127.21815 -127.21815 -1.592476e-09 -1.1749028e-09 -2.0325901e-09 -1.5699351e-09 -127.21815 0 Loop time of 1.12395 on 1 procs for 774 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 = -127.217991269 -127.218152019 -127.218152019 Force two-norm initial, final = 0.182759 7.89285e-12 Force max component initial, final = 0.178283 4.19732e-12 Final line search alpha, max atom move = 1 4.19732e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92748 | 0.92748 | 0.92748 | 0.0 | 82.52 Neigh | 0.045038 | 0.045038 | 0.045038 | 0.0 | 4.01 Comm | 0.039767 | 0.039767 | 0.039767 | 0.0 | 3.54 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.07 Other | | 0.1107 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51537 ave 51537 max 51537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51537 Ave neighs/atom = 444.284 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 : 309223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309223 -127.21751 -127.21751 2.8408056 1.1351051 0.68785193 6.6994597 -127.21751 0 309300 -127.21751 -127.21751 -0.0020875456 -0.0079394224 0.0041502689 -0.0024734832 -127.21751 0 309400 -127.21751 -127.21751 -0.0014870379 -0.0094378475 0.0087354085 -0.0037586747 -127.21751 0 309500 -127.21751 -127.21751 -2.0541396e-05 -5.6495512e-06 -3.7322487e-05 -1.865215e-05 -127.21751 0 309600 -127.21751 -127.21751 -1.4265213e-08 -7.0780852e-08 -3.3108695e-07 3.5907216e-07 -127.21751 0 309681 -127.21751 -127.21751 6.3672909e-09 -5.2832295e-09 -1.5504048e-09 2.5935507e-08 -127.21751 0 Loop time of 0.638687 on 1 procs for 458 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 = -127.217510514 -127.217511439 -127.217511439 Force two-norm initial, final = 0.0143811 5.90014e-11 Force max component initial, final = 0.0138345 5.35576e-11 Final line search alpha, max atom move = 1 5.35576e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54591 | 0.54591 | 0.54591 | 0.0 | 85.47 Neigh | 0.0056179 | 0.0056179 | 0.0056179 | 0.0 | 0.88 Comm | 0.022063 | 0.022063 | 0.022063 | 0.0 | 3.45 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.07 Other | | 0.06457 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51540 ave 51540 max 51540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51540 Ave neighs/atom = 444.31 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 : 309681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309681 -127.2258 -127.2258 -22.155595 6.1201065 -1.2741735 -71.312718 -127.2258 0 309700 -127.2259 -127.2259 -1.1934142 -3.6449623 0.13489658 -0.070176717 -127.2259 0 309800 -127.22591 -127.22591 0.064388597 0.086927772 0.10481959 0.0014184301 -127.22591 0 309900 -127.22591 -127.22591 0.00080276829 0.027083184 -0.050585499 0.02591062 -127.22591 0 310000 -127.22591 -127.22591 -0.0039999078 0.01255502 -0.0025466387 -0.022008105 -127.22591 0 310100 -127.22591 -127.22591 0.00077648382 -0.00087336299 0.0020581303 0.0011446842 -127.22591 0 310200 -127.22591 -127.22591 6.9080762e-08 -1.7482974e-08 -4.291939e-09 2.290172e-07 -127.22591 0 310258 -127.22591 -127.22591 4.667807e-09 9.9764522e-09 2.0544817e-08 -1.6517849e-08 -127.22591 0 Loop time of 0.991154 on 1 procs for 577 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 = -127.225799165 -127.225913523 -127.225913523 Force two-norm initial, final = 0.151209 5.95477e-11 Force max component initial, final = 0.147264 4.24233e-11 Final line search alpha, max atom move = 1 4.24233e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81085 | 0.81085 | 0.81085 | 0.0 | 81.81 Neigh | 0.049809 | 0.049809 | 0.049809 | 0.0 | 5.03 Comm | 0.030266 | 0.030266 | 0.030266 | 0.0 | 3.05 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.06 Other | | 0.09947 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51564 ave 51564 max 51564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51564 Ave neighs/atom = 444.517 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 : 310258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310258 -127.24296 -127.24296 -43.175382 16.28069 -0.55437473 -145.25246 -127.24296 0 310300 -127.24341 -127.24341 -3.167434 11.335208 -7.0459255 -13.791584 -127.24341 0 310400 -127.24345 -127.24345 1.7655873 -3.3707415 6.8958301 1.7716733 -127.24345 0 310500 -127.24345 -127.24345 -0.22917874 -0.12319218 -0.70056554 0.1362215 -127.24345 0 310600 -127.24345 -127.24345 -0.21838376 0.0665519 -0.13064366 -0.59105951 -127.24345 0 310700 -127.24345 -127.24345 -0.0016545909 0.022042548 -0.018690174 -0.0083161465 -127.24345 0 310800 -127.24345 -127.24345 0.00029243841 0.00041778426 0.00020041206 0.00025911891 -127.24345 0 310900 -127.24345 -127.24345 1.6567374e-05 3.1562911e-05 -7.4315853e-06 2.5570796e-05 -127.24345 0 311000 -127.24345 -127.24345 2.0539329e-07 1.000599e-06 -9.2376588e-07 5.3934675e-07 -127.24345 0 311100 -127.24345 -127.24345 -9.0507655e-09 1.4104023e-08 -2.6171181e-09 -3.8639201e-08 -127.24345 0 311146 -127.24345 -127.24345 2.7489111e-10 3.3008681e-09 -1.4737118e-09 -1.002483e-09 -127.24345 0 Loop time of 1.6703 on 1 procs for 888 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 = -127.242960408 -127.243449103 -127.243449103 Force two-norm initial, final = 0.308815 1.00989e-11 Force max component initial, final = 0.299933 6.81501e-12 Final line search alpha, max atom move = 1 6.81501e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3007 | 1.3007 | 1.3007 | 0.0 | 77.87 Neigh | 0.14614 | 0.14614 | 0.14614 | 0.0 | 8.75 Comm | 0.048861 | 0.048861 | 0.048861 | 0.0 | 2.93 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.05 Other | | 0.1735 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51524 ave 51524 max 51524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51524 Ave neighs/atom = 444.172 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 : 311146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311146 -127.26924 -127.26924 -69.947872 17.949071 -6.9776267 -220.81506 -127.26924 0 311200 -127.27034 -127.27034 -1.2450474 -12.667012 -9.054031 17.985901 -127.27034 0 311300 -127.27038 -127.27038 0.29165397 0.28266395 0.46045076 0.13184718 -127.27038 0 311400 -127.27038 -127.27038 -0.10498173 -0.087795006 -0.13565828 -0.091491898 -127.27038 0 311500 -127.27038 -127.27038 -0.0041280567 -0.0032799349 -0.004908889 -0.0041953463 -127.27038 0 311512 -127.27038 -127.27038 -0.0048872108 0.0044742777 -0.012635808 -0.0065001023 -127.27038 0 Loop time of 0.594975 on 1 procs for 366 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 = -127.269236785 -127.270379495 -127.270379495 Force two-norm initial, final = 0.468228 3.13566e-05 Force max component initial, final = 0.455903 2.60834e-05 Final line search alpha, max atom move = 1 2.60834e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45217 | 0.45217 | 0.45217 | 0.0 | 76.00 Neigh | 0.067795 | 0.067795 | 0.067795 | 0.0 | 11.39 Comm | 0.022248 | 0.022248 | 0.022248 | 0.0 | 3.74 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.06 Other | | 0.0523 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51548 ave 51548 max 51548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51548 Ave neighs/atom = 444.379 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 : 311512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311512 -127.30496 -127.30496 -92.050359 24.351459 -7.5078572 -292.99468 -127.30496 0 311600 -127.30696 -127.30696 -1.4667666 -2.5463362 -1.311854 -0.5421095 -127.30696 0 311700 -127.30701 -127.30701 0.94768051 2.187971 -0.011036572 0.6661071 -127.30701 0 311800 -127.30701 -127.30701 0.07698548 0.58030595 -0.39541078 0.04606127 -127.30701 0 311900 -127.30701 -127.30701 0.085235957 0.17701812 0.023968247 0.054721502 -127.30701 0 312000 -127.30701 -127.30701 0.002327622 0.0048417129 0.0028071553 -0.00066600216 -127.30701 0 312100 -127.30701 -127.30701 0.00035533032 -0.00026662863 0.00022545828 0.0011071613 -127.30701 0 312200 -127.30701 -127.30701 2.2470366e-05 5.6805013e-05 2.0874543e-05 -1.0268459e-05 -127.30701 0 312300 -127.30701 -127.30701 -1.3269673e-08 -3.3351423e-09 -2.965308e-08 -6.8207974e-09 -127.30701 0 312348 -127.30701 -127.30701 -3.6353554e-10 2.2789821e-10 -2.2634614e-09 9.4495659e-10 -127.30701 0 Loop time of 1.40211 on 1 procs for 836 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 = -127.304956723 -127.307011062 -127.307011062 Force two-norm initial, final = 0.621285 6.4854e-12 Force max component initial, final = 0.604801 4.67109e-12 Final line search alpha, max atom move = 1 4.67109e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0955 | 1.0955 | 1.0955 | 0.0 | 78.13 Neigh | 0.11829 | 0.11829 | 0.11829 | 0.0 | 8.44 Comm | 0.06505 | 0.06505 | 0.06505 | 0.0 | 4.64 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.06 Other | | 0.1223 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51596 ave 51596 max 51596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51596 Ave neighs/atom = 444.793 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 : 312348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312348 -127.35048 -127.35048 -115.97065 26.896926 -10.617992 -364.19088 -127.35048 0 312400 -127.35359 -127.35359 -14.09265 -31.023334 15.297512 -26.552127 -127.35359 0 312500 -127.35369 -127.35369 2.630692 -5.201038 8.6510517 4.4420622 -127.35369 0 312600 -127.35371 -127.35371 0.082117312 0.2094691 -0.062256307 0.099139139 -127.35371 0 312700 -127.35371 -127.35371 -0.017434797 -0.019032252 -0.024266344 -0.0090057955 -127.35371 0 312800 -127.35371 -127.35371 0.00095285891 0.0037731437 0.00031979559 -0.0012343626 -127.35371 0 312900 -127.35371 -127.35371 -2.2643558e-06 -6.7973122e-06 -9.620701e-06 9.6249459e-06 -127.35371 0 313000 -127.35371 -127.35371 2.1922074e-08 3.6202224e-09 5.9111785e-08 3.0342155e-09 -127.35371 0 313100 -127.35371 -127.35371 -9.9423285e-10 1.6849621e-09 -2.4705621e-09 -2.1970986e-09 -127.35371 0 313175 -127.35371 -127.35371 -3.5193781e-10 -4.6484193e-10 -3.419183e-10 -2.4905319e-10 -127.35371 0 Loop time of 2.3773 on 1 procs for 827 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 = -127.350475503 -127.353713653 -127.353713653 Force two-norm initial, final = 0.771772 3.9278e-12 Force max component initial, final = 0.751558 1.17274e-12 Final line search alpha, max atom move = 1 1.17274e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9409 | 1.9409 | 1.9409 | 0.0 | 81.64 Neigh | 0.14924 | 0.14924 | 0.14924 | 0.0 | 6.28 Comm | 0.066335 | 0.066335 | 0.066335 | 0.0 | 2.79 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.04 Other | | 0.2197 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51604 ave 51604 max 51604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51604 Ave neighs/atom = 444.862 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313175 -127.40621 -127.40621 -136.07828 30.547038 -9.7046203 -429.07725 -127.40621 0 313200 -127.41035 -127.41035 7.273912 6.0730676 8.6162432 7.1324254 -127.41035 0 313300 -127.41082 -127.41082 0.70015323 1.1556088 0.54728854 0.3975624 -127.41082 0 313400 -127.41084 -127.41084 0.87222162 0.52869192 0.72657164 1.3614013 -127.41084 0 313500 -127.41084 -127.41084 0.63410093 0.89941187 0.59724804 0.40564288 -127.41084 0 313600 -127.41084 -127.41084 -0.12495627 -0.17292432 -0.072341144 -0.12960335 -127.41084 0 313700 -127.41084 -127.41084 -0.0061086261 0.027932103 0.012307946 -0.058565927 -127.41084 0 313800 -127.41084 -127.41084 0.001255689 0.0041187217 0.00051872837 -0.00087038299 -127.41084 0 313900 -127.41084 -127.41084 3.8814116e-05 8.3377911e-05 1.7186519e-05 1.5877918e-05 -127.41084 0 313913 -127.41084 -127.41084 1.8131672e-06 1.8388715e-06 2.2204727e-06 1.3801575e-06 -127.41084 0 Loop time of 2.52235 on 1 procs for 738 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 = -127.406205719 -127.410839971 -127.410839971 Force two-norm initial, final = 0.909256 2.87343e-08 Force max component initial, final = 0.885154 6.28923e-09 Final line search alpha, max atom move = 1 6.28923e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8657 | 1.8657 | 1.8657 | 0.0 | 73.97 Neigh | 0.26554 | 0.26554 | 0.26554 | 0.0 | 10.53 Comm | 0.11867 | 0.11867 | 0.11867 | 0.0 | 4.70 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.04 Other | | 0.2713 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51691 ave 51691 max 51691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51691 Ave neighs/atom = 445.612 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313913 -127.47225 -127.47225 -160.74137 25.146271 -12.523085 -494.84729 -127.47225 0 314000 -127.47835 -127.47835 12.190992 -13.022272 31.625884 17.969363 -127.47835 0 314100 -127.4785 -127.4785 -1.2146576 -2.2808016 -3.2157007 1.8525296 -127.4785 0 314200 -127.47851 -127.47851 0.032535834 0.030592678 0.21534981 -0.14833499 -127.47851 0 314300 -127.47851 -127.47851 0.27581953 -0.2650697 0.49979449 0.59273381 -127.47851 0 314400 -127.47851 -127.47851 0.0010026107 0.036998881 -0.03749075 0.0034997017 -127.47851 0 314500 -127.47851 -127.47851 -9.7526935e-05 -0.00091713269 0.0011749731 -0.00055042124 -127.47851 0 314600 -127.47851 -127.47851 -2.5121783e-05 9.1330134e-06 -4.4521775e-05 -3.9976588e-05 -127.47851 0 314700 -127.47851 -127.47851 1.8989107e-08 5.5880204e-09 3.3396039e-08 1.7983262e-08 -127.47851 0 314745 -127.47851 -127.47851 4.4804325e-09 4.7735477e-09 4.7651094e-09 3.9026404e-09 -127.47851 0 Loop time of 2.92495 on 1 procs for 832 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 = -127.472254825 -127.478513303 -127.478513303 Force two-norm initial, final = 1.04726 2.00406e-11 Force max component initial, final = 1.02042 9.83824e-12 Final line search alpha, max atom move = 1 9.83824e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2356 | 2.2356 | 2.2356 | 0.0 | 76.43 Neigh | 0.35886 | 0.35886 | 0.35886 | 0.0 | 12.27 Comm | 0.084057 | 0.084057 | 0.084057 | 0.0 | 2.87 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.03 Other | | 0.2453 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51739 ave 51739 max 51739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51739 Ave neighs/atom = 446.026 Neighbor list builds = 154 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314745 -127.54834 -127.54834 -181.8837 21.13615 -11.138555 -555.64871 -127.54834 0 314800 -127.55595 -127.55595 -11.294388 18.913552 -70.080929 17.284212 -127.55595 0 314900 -127.55629 -127.55629 -0.28484963 3.3100802 -0.014831729 -4.1497974 -127.55629 0 315000 -127.55629 -127.55629 -1.5323625 -1.2173688 -1.7338897 -1.6458289 -127.55629 0 315100 -127.5563 -127.5563 -0.0077967384 -0.02531965 0.06806456 -0.066135126 -127.5563 0 315200 -127.5563 -127.5563 0.17129016 0.19629418 0.16091384 0.15666245 -127.5563 0 315300 -127.5563 -127.5563 -0.054595581 -0.067381363 -0.045044835 -0.051360544 -127.5563 0 315400 -127.5563 -127.5563 0.0015448331 0.0069114494 -0.0043490605 0.0020721105 -127.5563 0 315500 -127.5563 -127.5563 1.3712011e-05 8.9931499e-05 -0.00010519412 5.6398651e-05 -127.5563 0 315600 -127.5563 -127.5563 -2.2044484e-07 -7.4253603e-07 3.8707409e-07 -3.0587258e-07 -127.5563 0 315666 -127.5563 -127.5563 -3.7321368e-09 -6.5259374e-09 -7.7430586e-09 3.0725855e-09 -127.5563 0 Loop time of 3.03452 on 1 procs for 921 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 = -127.548343835 -127.556295805 -127.556295805 Force two-norm initial, final = 1.17467 5.48335e-11 Force max component initial, final = 1.14526 1.5952e-11 Final line search alpha, max atom move = 1 1.5952e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3557 | 2.3557 | 2.3557 | 0.0 | 77.63 Neigh | 0.27441 | 0.27441 | 0.27441 | 0.0 | 9.04 Comm | 0.089218 | 0.089218 | 0.089218 | 0.0 | 2.94 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.04 Other | | 0.3138 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51773 ave 51773 max 51773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51773 Ave neighs/atom = 446.319 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315666 -127.63321 -127.63321 -193.98854 13.34257 -6.8967043 -588.41149 -127.63321 0 315700 -127.64172 -127.64172 4.5737714 8.7924106 -20.341452 25.270355 -127.64172 0 315800 -127.64241 -127.64241 -3.9780489 6.2041796 -2.5760228 -15.562303 -127.64241 0 315900 -127.64247 -127.64247 -0.10229089 0.21650414 -0.5290959 0.0057190941 -127.64247 0 316000 -127.64247 -127.64247 0.24958197 -0.094668739 0.52636794 0.31704671 -127.64247 0 316100 -127.64247 -127.64247 0.0017329892 0.0020939085 -0.00063822008 0.003743279 -127.64247 0 316200 -127.64247 -127.64247 -0.0001618441 -0.00097855164 0.0018314105 -0.0013383911 -127.64247 0 316300 -127.64247 -127.64247 -7.4806973e-05 4.4534771e-05 -0.00041622641 0.00014727072 -127.64247 0 316400 -127.64247 -127.64247 1.8679567e-05 1.8915754e-05 1.7790331e-05 1.9332617e-05 -127.64247 0 316473 -127.64247 -127.64247 -3.4308015e-08 -3.7727766e-08 -3.5343797e-08 -2.9852483e-08 -127.64247 0 Loop time of 2.75479 on 1 procs for 807 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.633209453 -127.642472029 -127.642472029 Force two-norm initial, final = 1.24412 1.23711e-10 Force max component initial, final = 1.21215 7.76704e-11 Final line search alpha, max atom move = 1 7.76704e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0036 | 2.0036 | 2.0036 | 0.0 | 72.73 Neigh | 0.33883 | 0.33883 | 0.33883 | 0.0 | 12.30 Comm | 0.16147 | 0.16147 | 0.16147 | 0.0 | 5.86 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.03 Other | | 0.2496 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51806 ave 51806 max 51806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51806 Ave neighs/atom = 446.603 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316473 -127.7234 -127.7234 -202.09674 0.26588311 -4.1662829 -602.38982 -127.7234 0 316500 -127.73223 -127.73223 15.72353 -41.336569 10.8142 77.692958 -127.73223 0 316600 -127.73327 -127.73327 -1.3854519 -0.16606096 -2.5461422 -1.4441525 -127.73327 0 316700 -127.73331 -127.73331 -0.88276851 -0.50572813 -0.55182593 -1.5907515 -127.73331 0 316800 -127.73331 -127.73331 0.16623 0.18735589 0.20354284 0.10779129 -127.73331 0 316900 -127.73331 -127.73331 -0.00019820924 0.011063953 -0.0055816791 -0.0060769013 -127.73331 0 317000 -127.73331 -127.73331 0.00086449481 0.0012847517 0.00074545237 0.00056328038 -127.73331 0 317100 -127.73331 -127.73331 2.5147772e-07 8.0321643e-07 -1.9217107e-06 1.8729274e-06 -127.73331 0 317188 -127.73331 -127.73331 6.6635663e-09 9.6940515e-09 6.3894637e-09 3.9071837e-09 -127.73331 0 Loop time of 2.55596 on 1 procs for 715 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 = -127.72340429 -127.733311612 -127.733311612 Force two-norm initial, final = 1.27359 5.31502e-11 Force max component initial, final = 1.24027 1.9946e-11 Final line search alpha, max atom move = 1 1.9946e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9037 | 1.9037 | 1.9037 | 0.0 | 74.48 Neigh | 0.33403 | 0.33403 | 0.33403 | 0.0 | 13.07 Comm | 0.11609 | 0.11609 | 0.11609 | 0.0 | 4.54 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.03 Other | | 0.2011 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51782 ave 51782 max 51782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51782 Ave neighs/atom = 446.397 Neighbor list builds = 172 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317188 -127.81298 -127.81298 -197.60286 -21.609954 7.1471264 -578.34575 -127.81298 0 317200 -127.82051 -127.82051 -179.58752 -36.518251 -144.7614 -357.4829 -127.82051 0 317300 -127.82214 -127.82214 -18.583411 -41.259266 -26.2016 11.710632 -127.82214 0 317400 -127.82219 -127.82219 -1.4088604 -1.8458514 -0.19067827 -2.1900515 -127.82219 0 317500 -127.82219 -127.82219 0.054624367 0.18900843 0.41931312 -0.44444845 -127.82219 0 317600 -127.82219 -127.82219 -0.0010186526 -0.0029440597 0.00022291631 -0.00033481448 -127.82219 0 317700 -127.82219 -127.82219 -7.3892342e-07 8.8966407e-06 -9.867081e-06 -1.24633e-06 -127.82219 0 317800 -127.82219 -127.82219 1.8715381e-08 -1.2123453e-08 6.2384468e-08 5.8851272e-09 -127.82219 0 Loop time of 2.06477 on 1 procs for 612 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 = -127.812976846 -127.822192649 -127.822192649 Force two-norm initial, final = 1.22374 1.31685e-10 Force max component initial, final = 1.19012 1.28313e-10 Final line search alpha, max atom move = 1 1.28313e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4754 | 1.4754 | 1.4754 | 0.0 | 71.45 Neigh | 0.25715 | 0.25715 | 0.25715 | 0.0 | 12.45 Comm | 0.097316 | 0.097316 | 0.097316 | 0.0 | 4.71 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.03 Other | | 0.2341 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 132 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 : 317800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317800 -127.89232 -127.89232 -174.94605 -47.961691 22.085928 -498.96237 -127.89232 0 317900 -127.89902 -127.89902 4.1693229 25.484313 13.276653 -26.252997 -127.89902 0 318000 -127.89912 -127.89912 -0.49883278 -0.69629434 -2.2309577 1.4307537 -127.89912 0 318100 -127.89912 -127.89912 -0.18074398 -0.068374223 -0.251877 -0.22198073 -127.89912 0 318200 -127.89912 -127.89912 0.078139543 0.32009629 0.088653347 -0.17433101 -127.89912 0 318300 -127.89912 -127.89912 -0.067764057 -0.063556578 -0.02518707 -0.11454852 -127.89912 0 318400 -127.89912 -127.89912 -0.00042032198 -0.02719527 0.012437572 0.013496732 -127.89912 0 318500 -127.89912 -127.89912 0.019632839 0.0094497153 0.034419722 0.015029078 -127.89912 0 318600 -127.89912 -127.89912 5.4959407e-05 -0.001575647 0.001032798 0.00070772718 -127.89912 0 318672 -127.89912 -127.89912 8.404528e-05 9.6896014e-05 0.00015964474 -4.4049102e-06 -127.89912 0 Loop time of 2.95016 on 1 procs for 872 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 = -127.892324939 -127.899120567 -127.899120567 Force two-norm initial, final = 1.06049 3.84709e-07 Force max component initial, final = 1.02624 3.28206e-07 Final line search alpha, max atom move = 1 3.28206e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2845 | 2.2845 | 2.2845 | 0.0 | 77.44 Neigh | 0.28318 | 0.28318 | 0.28318 | 0.0 | 9.60 Comm | 0.12523 | 0.12523 | 0.12523 | 0.0 | 4.24 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.04 Other | | 0.256 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51882 ave 51882 max 51882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51882 Ave neighs/atom = 447.259 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318672 -127.94908 -127.94908 -120.64187 -68.900288 48.615761 -341.64109 -127.94908 0 318700 -127.95189 -127.95189 0.89045453 -1.0607205 27.562482 -23.830398 -127.95189 0 318800 -127.95225 -127.95225 -14.049186 -21.90336 -8.3146355 -11.929562 -127.95225 0 318900 -127.95228 -127.95228 -0.010802031 0.0444556 -0.0016853131 -0.075176379 -127.95228 0 319000 -127.95228 -127.95228 -0.090187887 -0.047564616 0.2603325 -0.48333154 -127.95228 0 319100 -127.95228 -127.95228 -0.0016961288 0.015433938 -0.030898504 0.01037618 -127.95228 0 319200 -127.95228 -127.95228 -0.00076129568 0.0060880596 -0.0075579673 -0.0008139793 -127.95228 0 319300 -127.95228 -127.95228 4.91789e-05 -0.00013390589 0.00026673458 1.4708013e-05 -127.95228 0 319400 -127.95228 -127.95228 -1.2123678e-05 -1.3029939e-05 -9.7116449e-06 -1.3629451e-05 -127.95228 0 319500 -127.95228 -127.95228 3.0333077e-08 -1.7993415e-08 8.4232894e-08 2.4759752e-08 -127.95228 0 319584 -127.95228 -127.95228 -1.8197335e-10 3.5196716e-09 -7.1892538e-09 3.1236621e-09 -127.95228 0 Loop time of 3.02212 on 1 procs for 912 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 = -127.94907718 -127.952278567 -127.952278567 Force two-norm initial, final = 0.743484 1.95139e-11 Force max component initial, final = 0.70237 1.4775e-11 Final line search alpha, max atom move = 1 1.4775e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3022 | 2.3022 | 2.3022 | 0.0 | 76.18 Neigh | 0.26171 | 0.26171 | 0.26171 | 0.0 | 8.66 Comm | 0.16279 | 0.16279 | 0.16279 | 0.0 | 5.39 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.03 Other | | 0.2942 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 136 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 : 319584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319584 -127.97251 -127.97251 -50.170318 -93.548775 77.059028 -134.02121 -127.97251 0 319600 -127.97289 -127.97289 -6.9183671 12.022145 -12.131868 -20.645377 -127.97289 0 319700 -127.973 -127.973 0.46802861 0.19084834 0.35840181 0.85483568 -127.973 0 319800 -127.973 -127.973 -0.060248278 -0.34637506 0.29006366 -0.12443344 -127.973 0 319900 -127.973 -127.973 0.15806759 -0.28601916 0.11966043 0.64056151 -127.973 0 320000 -127.973 -127.973 -0.15703934 -0.20084577 -0.31563269 0.045360441 -127.973 0 320100 -127.973 -127.973 -0.028546042 -0.021373527 -0.012228978 -0.05203562 -127.973 0 320200 -127.973 -127.973 -0.012545982 -0.0068377452 -0.0099949924 -0.020805208 -127.973 0 320300 -127.973 -127.973 -0.031452805 -0.018060061 -0.02320203 -0.053096325 -127.973 0 320400 -127.973 -127.973 -0.00040089551 -0.0010384648 5.3576625e-05 -0.00021779832 -127.973 0 320500 -127.973 -127.973 -1.4269788e-07 -8.4866053e-07 3.557503e-07 6.4816603e-08 -127.973 0 320600 -127.973 -127.973 8.1656213e-10 1.6138123e-09 -1.5001783e-09 2.3360524e-09 -127.973 0 320624 -127.973 -127.973 -1.1858481e-09 1.7524974e-09 -4.1834468e-10 -4.8916971e-09 -127.973 0 Loop time of 3.21194 on 1 procs for 1040 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 = -127.972511741 -127.973004605 -127.973004605 Force two-norm initial, final = 0.37753 1.23397e-11 Force max component initial, final = 0.275453 1.00541e-11 Final line search alpha, max atom move = 1 1.00541e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5625 | 2.5625 | 2.5625 | 0.0 | 79.78 Neigh | 0.17318 | 0.17318 | 0.17318 | 0.0 | 5.39 Comm | 0.13111 | 0.13111 | 0.13111 | 0.0 | 4.08 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.04 Other | | 0.3437 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51889 ave 51889 max 51889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51889 Ave neighs/atom = 447.319 Neighbor list builds = 77 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 : 320624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320624 -127.96053 -127.96053 27.940661 -102.75987 97.996704 88.585153 -127.96053 0 320700 -127.96076 -127.96076 -0.58053082 -0.81494633 -0.49094878 -0.43569734 -127.96076 0 320800 -127.96076 -127.96076 0.05037771 -0.24915888 -0.2802963 0.68058831 -127.96076 0 320900 -127.96076 -127.96076 0.031582528 0.12535913 -0.11416066 0.083549111 -127.96076 0 321000 -127.96076 -127.96076 -0.001552669 0.018215193 0.010639928 -0.033513128 -127.96076 0 321100 -127.96076 -127.96076 -3.2271915e-05 0.00085203872 -0.00060649206 -0.00034236241 -127.96076 0 321138 -127.96076 -127.96076 -1.7560702e-06 7.8776791e-05 -9.5605315e-05 1.1560313e-05 -127.96076 0 Loop time of 1.60512 on 1 procs for 514 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 = -127.960529133 -127.960760885 -127.960760885 Force two-norm initial, final = 0.346842 2.56413e-07 Force max component initial, final = 0.211179 1.96458e-07 Final line search alpha, max atom move = 1 1.96458e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3959 | 1.3959 | 1.3959 | 0.0 | 86.96 Neigh | 0.047662 | 0.047662 | 0.047662 | 0.0 | 2.97 Comm | 0.044827 | 0.044827 | 0.044827 | 0.0 | 2.79 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.04 Other | | 0.116 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321138 -127.9214 -127.9214 90.554763 -108.86535 112.12477 268.40487 -127.9214 0 321200 -127.92314 -127.92314 -3.0100163 -14.51749 4.9412981 0.54614305 -127.92314 0 321300 -127.92319 -127.92319 -2.5846114 -1.7617593 -2.7544361 -3.2376388 -127.92319 0 321400 -127.9232 -127.9232 0.15110792 0.14073954 0.17691319 0.13567103 -127.9232 0 321500 -127.9232 -127.9232 -0.0068201889 0.15992844 -0.1351068 -0.045282202 -127.9232 0 321600 -127.9232 -127.9232 8.657397e-05 -0.00048401488 0.0002854933 0.00045824349 -127.9232 0 321700 -127.9232 -127.9232 6.3170873e-06 9.9233598e-06 7.5946556e-06 1.4332464e-06 -127.9232 0 321775 -127.9232 -127.9232 -9.4994746e-08 4.4487527e-07 -4.5222196e-07 -2.7763755e-07 -127.9232 0 Loop time of 2.07179 on 1 procs for 637 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 = -127.921401521 -127.923195276 -127.923195276 Force two-norm initial, final = 0.652808 2.55498e-09 Force max component initial, final = 0.551624 9.29446e-10 Final line search alpha, max atom move = 1 9.29446e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7155 | 1.7155 | 1.7155 | 0.0 | 82.80 Neigh | 0.11554 | 0.11554 | 0.11554 | 0.0 | 5.58 Comm | 0.10194 | 0.10194 | 0.10194 | 0.0 | 4.92 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.03 Other | | 0.138 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 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 : 321775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321775 -127.87428 -127.87428 118.68773 24.689223 -2.2918607 333.66584 -127.87428 0 321800 -127.87663 -127.87663 -4.572895 -1.6748671 -5.4273779 -6.6164401 -127.87663 0 321900 -127.87689 -127.87689 -4.9207896 -6.2970146 -1.9107804 -6.5545736 -127.87689 0 322000 -127.87691 -127.87691 0.0013845524 0.0095570861 0.041049302 -0.046452731 -127.87691 0 322100 -127.87691 -127.87691 -0.02288998 0.056103107 -0.095693367 -0.029079681 -127.87691 0 322200 -127.87691 -127.87691 -6.7946657e-05 4.4187223e-05 -0.00026698657 1.8959373e-05 -127.87691 0 322300 -127.87691 -127.87691 -9.9611516e-10 1.8492305e-07 -1.423766e-07 -4.5534797e-08 -127.87691 0 322350 -127.87691 -127.87691 4.6634421e-10 2.4024668e-10 5.2357967e-10 6.3520628e-10 -127.87691 0 Loop time of 2.01284 on 1 procs for 575 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 = -127.874284859 -127.876906801 -127.876906801 Force two-norm initial, final = 0.707941 4.28548e-12 Force max component initial, final = 0.685877 1.30565e-12 Final line search alpha, max atom move = 1 1.30565e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4894 | 1.4894 | 1.4894 | 0.0 | 73.99 Neigh | 0.28474 | 0.28474 | 0.28474 | 0.0 | 14.15 Comm | 0.038824 | 0.038824 | 0.038824 | 0.0 | 1.93 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.03 Other | | 0.1991 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51787 ave 51787 max 51787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51787 Ave neighs/atom = 446.44 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322350 -127.81579 -127.81579 147.98698 -86.014571 99.799927 430.17558 -127.81579 0 322400 -127.81979 -127.81979 17.684206 15.484656 19.662386 17.905576 -127.81979 0 322500 -127.81998 -127.81998 -3.2949236 -3.7181731 -4.5403581 -1.6262395 -127.81998 0 322600 -127.81999 -127.81999 -0.28247225 -0.59630694 0.046494279 -0.29760409 -127.81999 0 322700 -127.81999 -127.81999 0.070494926 0.36537353 -0.35354079 0.19965204 -127.81999 0 322800 -127.81999 -127.81999 0.00061346596 0.0021452386 0.0055967095 -0.0059015503 -127.81999 0 322900 -127.81999 -127.81999 5.4545624e-05 6.3004483e-05 5.927009e-05 4.1362299e-05 -127.81999 0 323000 -127.81999 -127.81999 1.2100453e-06 1.4863731e-06 1.1776779e-06 9.6608504e-07 -127.81999 0 323087 -127.81999 -127.81999 -1.3495517e-09 -2.3775564e-09 -2.3613422e-09 6.9024332e-10 -127.81999 0 Loop time of 2.50755 on 1 procs for 737 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 = -127.815788907 -127.819985858 -127.819985858 Force two-norm initial, final = 0.949384 1.01953e-11 Force max component initial, final = 0.884484 4.89083e-12 Final line search alpha, max atom move = 1 4.89083e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8444 | 1.8444 | 1.8444 | 0.0 | 73.55 Neigh | 0.32837 | 0.32837 | 0.32837 | 0.0 | 13.10 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 4.76 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.03 Other | | 0.2144 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51819 ave 51819 max 51819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51819 Ave neighs/atom = 446.716 Neighbor list builds = 134 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 : 323087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323087 -127.75686 -127.75686 154.01893 -78.959986 91.138102 449.87867 -127.75686 0 323100 -127.76049 -127.76049 -2.4528122 3.5987271 1.9526145 -12.909778 -127.76049 0 323200 -127.76134 -127.76134 -7.8662258 -14.025153 5.3247152 -14.89824 -127.76134 0 323300 -127.76136 -127.76136 -0.14957495 0.72114714 -2.0361756 0.86630358 -127.76136 0 323400 -127.76136 -127.76136 -0.0071517571 -0.021420356 -0.0038009228 0.0037660076 -127.76136 0 323500 -127.76136 -127.76136 0.029132919 0.021514114 0.050754607 0.015130035 -127.76136 0 323600 -127.76136 -127.76136 -0.00098022663 -0.0056513563 -0.0081905437 0.01090122 -127.76136 0 323700 -127.76136 -127.76136 -0.00030052248 0.0025311674 0.0010498608 -0.0044825957 -127.76136 0 323800 -127.76136 -127.76136 -0.0020678057 -0.0036030748 -0.0028156803 0.00021533789 -127.76136 0 323900 -127.76136 -127.76136 -2.4122112e-06 -3.4160067e-06 -1.7571351e-06 -2.0634918e-06 -127.76136 0 324000 -127.76136 -127.76136 -2.6401331e-11 -1.5855757e-09 2.5890929e-09 -1.0827211e-09 -127.76136 0 324028 -127.76136 -127.76136 -3.475384e-09 -3.4072168e-09 -2.2922418e-09 -4.7266934e-09 -127.76136 0 Loop time of 3.04002 on 1 procs for 941 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 = -127.756863521 -127.761358269 -127.761358269 Force two-norm initial, final = 0.983196 1.7763e-11 Force max component initial, final = 0.925287 9.72108e-12 Final line search alpha, max atom move = 1 9.72108e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4031 | 2.4031 | 2.4031 | 0.0 | 79.05 Neigh | 0.18451 | 0.18451 | 0.18451 | 0.0 | 6.07 Comm | 0.097582 | 0.097582 | 0.097582 | 0.0 | 3.21 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.04 Other | | 0.3535 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51793 ave 51793 max 51793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51793 Ave neighs/atom = 446.491 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324028 -127.70312 -127.70312 142.87782 -69.950438 78.996602 419.58728 -127.70312 0 324100 -127.7069 -127.7069 5.7195238 9.9078293 3.8970931 3.3536489 -127.7069 0 324200 -127.70701 -127.70701 0.56919875 0.51466406 0.73351196 0.45942023 -127.70701 0 324300 -127.70702 -127.70702 0.42267281 0.7734596 0.5835388 -0.088979967 -127.70702 0 324400 -127.70702 -127.70702 -0.0075388026 -0.0050540419 0.071263384 -0.08882575 -127.70702 0 324500 -127.70702 -127.70702 0.0097430948 0.059544122 -0.0065653744 -0.023749463 -127.70702 0 324600 -127.70702 -127.70702 -0.0026158815 -0.0019776699 0.002451856 -0.0083218308 -127.70702 0 324700 -127.70702 -127.70702 0.0026807964 0.0027790485 0.0015395847 0.0037237561 -127.70702 0 324800 -127.70702 -127.70702 -0.0001292807 -0.00017815187 -8.3948612e-05 -0.00012574163 -127.70702 0 324900 -127.70702 -127.70702 1.5136724e-06 1.8423482e-06 1.7480461e-06 9.5062298e-07 -127.70702 0 324981 -127.70702 -127.70702 -9.9996781e-11 1.4848389e-09 -3.1946203e-09 1.4097911e-09 -127.70702 0 Loop time of 3.08835 on 1 procs for 953 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 = -127.703120318 -127.70701555 -127.70701555 Force two-norm initial, final = 0.913556 1.49752e-11 Force max component initial, final = 0.863278 6.5745e-12 Final line search alpha, max atom move = 1 6.5745e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3954 | 2.3954 | 2.3954 | 0.0 | 77.56 Neigh | 0.21145 | 0.21145 | 0.21145 | 0.0 | 6.85 Comm | 0.17135 | 0.17135 | 0.17135 | 0.0 | 5.55 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.03 Other | | 0.3089 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51785 ave 51785 max 51785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51785 Ave neighs/atom = 446.422 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 : 324981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324981 -127.65733 -127.65733 123.66559 -56.780056 64.714534 363.06229 -127.65733 0 325000 -127.65981 -127.65981 2.3285552 24.444245 -0.48202068 -16.976559 -127.65981 0 325100 -127.66023 -127.66023 -1.860424 -8.0192814 -3.0806582 5.5186677 -127.66023 0 325200 -127.66024 -127.66024 0.012461882 -0.48421301 -0.52610948 1.0477081 -127.66024 0 325300 -127.66024 -127.66024 0.067035746 0.0037818897 0.091463697 0.10586165 -127.66024 0 325400 -127.66024 -127.66024 0.013271851 0.015353377 0.01462334 0.0098388349 -127.66024 0 325500 -127.66024 -127.66024 3.6457426e-05 0.00015969415 -0.00015621974 0.00010589787 -127.66024 0 325530 -127.66024 -127.66024 1.0669458e-05 1.9422577e-05 6.2895913e-05 -5.0310115e-05 -127.66024 0 Loop time of 1.91466 on 1 procs for 549 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 = -127.657331372 -127.66024379 -127.66024379 Force two-norm initial, final = 0.787894 1.70748e-07 Force max component initial, final = 0.74722 1.29478e-07 Final line search alpha, max atom move = 1 1.29478e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4197 | 1.4197 | 1.4197 | 0.0 | 74.15 Neigh | 0.18415 | 0.18415 | 0.18415 | 0.0 | 9.62 Comm | 0.069934 | 0.069934 | 0.069934 | 0.0 | 3.65 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.03 Other | | 0.24 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51793 ave 51793 max 51793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51793 Ave neighs/atom = 446.491 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 : 325530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325530 -127.62097 -127.62097 97.303339 -44.077679 48.55346 287.43424 -127.62097 0 325600 -127.62281 -127.62281 -3.846483 -0.51392359 -29.830662 18.805136 -127.62281 0 325700 -127.62285 -127.62285 0.04702568 0.21711 0.29711217 -0.37314513 -127.62285 0 325800 -127.62285 -127.62285 0.023480536 -0.024919365 0.072112933 0.02324804 -127.62285 0 325900 -127.62285 -127.62285 -0.0066350096 -0.020915007 0.0081412913 -0.0071313127 -127.62285 0 326000 -127.62285 -127.62285 -2.7294844e-07 -7.8065605e-06 -9.6820461e-06 1.6669761e-05 -127.62285 0 326100 -127.62285 -127.62285 1.915815e-08 1.3503519e-07 -4.4121984e-08 -3.3438754e-08 -127.62285 0 326200 -127.62285 -127.62285 -4.5028427e-09 -6.8516342e-09 7.9544844e-10 -7.4523425e-09 -127.62285 0 326205 -127.62285 -127.62285 -4.029062e-10 5.9171679e-09 4.8037747e-09 -1.1929661e-08 -127.62285 0 Loop time of 2.19363 on 1 procs for 675 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 = -127.620968456 -127.622848783 -127.622848783 Force two-norm initial, final = 0.62284 3.03006e-11 Force max component initial, final = 0.591738 2.45591e-11 Final line search alpha, max atom move = 1 2.45591e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7683 | 1.7683 | 1.7683 | 0.0 | 80.61 Neigh | 0.17398 | 0.17398 | 0.17398 | 0.0 | 7.93 Comm | 0.069711 | 0.069711 | 0.069711 | 0.0 | 3.18 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.04 Other | | 0.1806 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51777 ave 51777 max 51777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51777 Ave neighs/atom = 446.353 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326205 -127.59466 -127.59466 68.652873 -33.777312 33.900772 205.83516 -127.59466 0 326300 -127.59564 -127.59564 -3.3951061 -9.3971145 -3.4444768 2.656273 -127.59564 0 326400 -127.59565 -127.59565 -1.1656995 -0.64163117 -2.3414793 -0.51398797 -127.59565 0 326500 -127.59565 -127.59565 -0.052684899 -0.73993615 0.40839801 0.17348344 -127.59565 0 326600 -127.59565 -127.59565 -0.004195867 -0.0058081261 0.0051258224 -0.011905297 -127.59565 0 326700 -127.59565 -127.59565 -0.0096122453 -0.017255966 0.0098975192 -0.021478289 -127.59565 0 326800 -127.59565 -127.59565 -6.6654431e-05 -2.5435235e-05 1.4452516e-05 -0.00018898057 -127.59565 0 326900 -127.59565 -127.59565 -2.0875762e-05 1.1517154e-05 -1.9773963e-05 -5.4370475e-05 -127.59565 0 327000 -127.59565 -127.59565 -5.2767615e-09 1.1979664e-08 -3.0060003e-08 2.250054e-09 -127.59565 0 327078 -127.59565 -127.59565 9.9338432e-10 7.3580089e-10 4.7510588e-10 1.7692462e-09 -127.59565 0 Loop time of 2.59044 on 1 procs for 873 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 = -127.594660492 -127.59564659 -127.59564659 Force two-norm initial, final = 0.446686 6.63189e-12 Force max component initial, final = 0.42385 3.64314e-12 Final line search alpha, max atom move = 1 3.64314e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1045 | 2.1045 | 2.1045 | 0.0 | 81.24 Neigh | 0.11366 | 0.11366 | 0.11366 | 0.0 | 4.39 Comm | 0.087826 | 0.087826 | 0.087826 | 0.0 | 3.39 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.04 Other | | 0.2833 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51769 ave 51769 max 51769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51769 Ave neighs/atom = 446.284 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 : 327078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327078 -127.57867 -127.57867 43.2853 -18.444399 21.565465 126.73483 -127.57867 0 327100 -127.579 -127.579 4.7169416 8.8856746 -0.16612203 5.4312722 -127.579 0 327200 -127.57904 -127.57904 -0.10228418 -0.012094666 -0.13243935 -0.16231854 -127.57904 0 327300 -127.57904 -127.57904 0.30394334 0.10197714 0.68208309 0.12776977 -127.57904 0 327400 -127.57904 -127.57904 -0.0098488423 0.0031881789 -0.027396661 -0.0053380448 -127.57904 0 327500 -127.57904 -127.57904 -2.3617986e-05 -4.3441691e-05 4.0128482e-05 -6.7540751e-05 -127.57904 0 327507 -127.57904 -127.57904 1.7114148e-05 -5.1023339e-05 -3.5193518e-05 0.0001375593 -127.57904 0 Loop time of 0.926479 on 1 procs for 429 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 = -127.578666178 -127.57904052 -127.57904052 Force two-norm initial, final = 0.274452 6.16648e-07 Force max component initial, final = 0.261013 2.83305e-07 Final line search alpha, max atom move = 1 2.83305e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73534 | 0.73534 | 0.73534 | 0.0 | 79.37 Neigh | 0.03808 | 0.03808 | 0.03808 | 0.0 | 4.11 Comm | 0.054939 | 0.054939 | 0.054939 | 0.0 | 5.93 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.05 Other | | 0.09756 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51746 ave 51746 max 51746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51746 Ave neighs/atom = 446.086 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 : 327507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327507 -127.57304 -127.57304 15.038517 -8.4537827 7.3937242 46.175609 -127.57304 0 327600 -127.57309 -127.57309 0.16898913 0.06218626 0.51856767 -0.073786525 -127.57309 0 327700 -127.57309 -127.57309 0.32895141 0.56314993 0.40954231 0.014162006 -127.57309 0 327800 -127.57309 -127.57309 0.034065233 0.072563919 0.037321687 -0.0076899062 -127.57309 0 327900 -127.57309 -127.57309 -0.13256809 -0.061836165 -0.18129228 -0.15457582 -127.57309 0 328000 -127.57309 -127.57309 -0.0040259926 -0.0053908966 0.0060242587 -0.01271134 -127.57309 0 328100 -127.57309 -127.57309 -5.685809e-06 1.9870536e-05 0.00025923378 -0.00029616175 -127.57309 0 328200 -127.57309 -127.57309 0.00020403188 0.00031535779 0.00014510484 0.00015163302 -127.57309 0 328269 -127.57309 -127.57309 -8.2725224e-07 -2.39806e-06 7.250185e-07 -8.0871518e-07 -127.57309 0 Loop time of 1.73553 on 1 procs for 762 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 = -127.573036322 -127.573085848 -127.573085848 Force two-norm initial, final = 0.100341 5.49466e-09 Force max component initial, final = 0.0951098 4.9396e-09 Final line search alpha, max atom move = 1 4.9396e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4542 | 1.4542 | 1.4542 | 0.0 | 83.79 Neigh | 0.02931 | 0.02931 | 0.02931 | 0.0 | 1.69 Comm | 0.065583 | 0.065583 | 0.065583 | 0.0 | 3.78 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.05 Other | | 0.1854 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51797 ave 51797 max 51797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51797 Ave neighs/atom = 446.526 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 : 328269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328269 -127.57772 -127.57772 -12.629534 4.8372972 -6.0637592 -36.66214 -127.57772 0 328300 -127.57775 -127.57775 -4.4862931 -2.564065 -3.2488952 -7.6459191 -127.57775 0 328400 -127.57775 -127.57775 -0.046969543 -0.067164124 0.14074857 -0.21449308 -127.57775 0 328500 -127.57775 -127.57775 -0.0049657133 -0.0039732022 -0.0028690658 -0.0080548718 -127.57775 0 328600 -127.57775 -127.57775 0.0040011311 0.0027590412 0.0050163007 0.0042280514 -127.57775 0 328700 -127.57775 -127.57775 -0.00020832292 -0.00010525953 -0.00028898902 -0.00023072019 -127.57775 0 328800 -127.57775 -127.57775 5.6791385e-09 9.1024079e-08 -1.0888563e-07 3.4898969e-08 -127.57775 0 328900 -127.57775 -127.57775 8.0099303e-09 1.0074267e-08 3.7126982e-09 1.0242826e-08 -127.57775 0 328936 -127.57775 -127.57775 -2.4492437e-09 -1.884985e-09 -3.1750705e-09 -2.2876758e-09 -127.57775 0 Loop time of 1.45585 on 1 procs for 667 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 = -127.577722208 -127.577751104 -127.577751104 Force two-norm initial, final = 0.0789065 1.10562e-11 Force max component initial, final = 0.0755174 6.53988e-12 Final line search alpha, max atom move = 1 6.53988e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2376 | 1.2376 | 1.2376 | 0.0 | 85.01 Neigh | 0.023551 | 0.023551 | 0.023551 | 0.0 | 1.62 Comm | 0.064387 | 0.064387 | 0.064387 | 0.0 | 4.42 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.05 Other | | 0.1295 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51773 ave 51773 max 51773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51773 Ave neighs/atom = 446.319 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 : 328936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328936 -127.59277 -127.59277 -35.022011 19.809886 -17.545449 -107.33047 -127.59277 0 329000 -127.59305 -127.59305 -3.3568592 -2.6935226 -10.320568 2.9435132 -127.59305 0 329100 -127.59306 -127.59306 0.010006914 0.25825331 0.041624181 -0.26985675 -127.59306 0 329200 -127.59306 -127.59306 -0.055887367 -0.11496386 -0.041294726 -0.011403513 -127.59306 0 329300 -127.59307 -127.59307 0.0029757559 0.0035486224 0.0011403322 0.0042383131 -127.59307 0 329400 -127.59307 -127.59307 -0.0064909899 -0.014105725 -0.0038934625 -0.0014737827 -127.59307 0 329500 -127.59307 -127.59307 0.0060996761 0.012281442 -0.00051778586 0.0065353718 -127.59307 0 329501 -127.59307 -127.59307 -0.0099403265 -0.0053878012 -0.014490096 -0.0099430819 -127.59307 0 Loop time of 1.84873 on 1 procs for 565 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 = -127.592767417 -127.593065021 -127.593065021 Force two-norm initial, final = 0.233853 4.42544e-05 Force max component initial, final = 0.221074 2.98435e-05 Final line search alpha, max atom move = 1 2.98435e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.408 | 1.408 | 1.408 | 0.0 | 76.16 Neigh | 0.11321 | 0.11321 | 0.11321 | 0.0 | 6.12 Comm | 0.11363 | 0.11363 | 0.11363 | 0.0 | 6.15 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.03 Other | | 0.2131 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51789 ave 51789 max 51789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51789 Ave neighs/atom = 446.457 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 : 329501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329501 -127.6181 -127.6181 -59.322507 30.743657 -28.155553 -180.55562 -127.6181 0 329600 -127.61894 -127.61894 -0.29740556 -2.3320727 -0.19464893 1.634505 -127.61894 0 329700 -127.61895 -127.61895 0.17477677 0.11168408 0.070810347 0.34183588 -127.61895 0 329800 -127.61895 -127.61895 0.071549687 -0.015105418 0.10430827 0.12544621 -127.61895 0 329900 -127.61895 -127.61895 -0.012712075 -0.013465038 -0.031872224 0.0072010374 -127.61895 0 330000 -127.61895 -127.61895 -0.0074603957 -0.0028620352 -0.023396864 0.0038777127 -127.61895 0 330100 -127.61895 -127.61895 -0.0081641336 -0.021741337 -0.0074619261 0.0047108622 -127.61895 0 330200 -127.61895 -127.61895 -0.0024793569 -0.0039103064 -0.0022049789 -0.0013227854 -127.61895 0 330300 -127.61895 -127.61895 4.4693928e-07 1.8971146e-07 3.7415402e-07 7.7695236e-07 -127.61895 0 330400 -127.61895 -127.61895 -1.0387404e-09 -4.2113805e-09 -1.2857864e-08 1.3953024e-08 -127.61895 0 330486 -127.61895 -127.61895 -6.7403738e-10 -8.6811822e-10 -5.1947791e-10 -6.3451601e-10 -127.61895 0 Loop time of 2.49312 on 1 procs for 985 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 = -127.618104335 -127.618945512 -127.618945512 Force two-norm initial, final = 0.391879 3.87459e-12 Force max component initial, final = 0.371865 1.78761e-12 Final line search alpha, max atom move = 1 1.78761e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.036 | 2.036 | 2.036 | 0.0 | 81.67 Neigh | 0.12297 | 0.12297 | 0.12297 | 0.0 | 4.93 Comm | 0.070226 | 0.070226 | 0.070226 | 0.0 | 2.82 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.04 Other | | 0.2626 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51791 ave 51791 max 51791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51791 Ave neighs/atom = 446.474 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 : 330486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330486 -127.65348 -127.65348 -84.424356 40.401164 -39.342086 -254.33215 -127.65348 0 330500 -127.6548 -127.6548 -1.4430496 -15.448293 32.673965 -21.554821 -127.6548 0 330600 -127.6551 -127.6551 -1.5952772 -5.9197153 6.9962828 -5.8623991 -127.6551 0 330700 -127.6551 -127.6551 -0.080189946 0.15375111 0.19590646 -0.59022741 -127.6551 0 330800 -127.6551 -127.6551 0.022129576 0.021310403 -0.06723049 0.11230882 -127.6551 0 330900 -127.6551 -127.6551 0.003360067 0.0028480913 0.0014159458 0.0058161638 -127.6551 0 331000 -127.6551 -127.6551 8.4892005e-05 0.00023997983 0.0014375277 -0.0014228315 -127.6551 0 331100 -127.6551 -127.6551 1.2520094e-05 1.1714459e-05 1.9780829e-05 6.0649954e-06 -127.6551 0 331200 -127.6551 -127.6551 2.2920478e-08 -7.2050347e-07 9.6483887e-08 6.9278101e-07 -127.6551 0 331297 -127.6551 -127.6551 -1.0003427e-09 -1.9072873e-09 5.1783335e-10 -1.6115742e-09 -127.6551 0 Loop time of 2.62448 on 1 procs for 811 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 = -127.653476776 -127.655102274 -127.655102274 Force two-norm initial, final = 0.550279 6.71371e-12 Force max component initial, final = 0.523728 3.92651e-12 Final line search alpha, max atom move = 1 3.92651e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.999 | 1.999 | 1.999 | 0.0 | 76.17 Neigh | 0.19775 | 0.19775 | 0.19775 | 0.0 | 7.53 Comm | 0.097557 | 0.097557 | 0.097557 | 0.0 | 3.72 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.03 Other | | 0.3291 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 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 : 331297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331297 -127.6982 -127.6982 -108.31489 48.450468 -55.351327 -318.04381 -127.6982 0 331300 -127.69842 -127.69842 42.092794 -133.71416 45.431087 214.56145 -127.69842 0 331400 -127.70075 -127.70075 1.066907 -0.74852393 3.1336001 0.81564501 -127.70075 0 331500 -127.70076 -127.70076 0.021300348 0.2270371 -0.65561965 0.49248359 -127.70076 0 331600 -127.70076 -127.70076 -0.17812192 0.80962052 -1.0590953 -0.28489098 -127.70076 0 331700 -127.70076 -127.70076 -0.0044946104 -0.015267063 -0.0026855805 0.004468812 -127.70076 0 331800 -127.70076 -127.70076 0.0022261815 0.0051047366 -0.0013997471 0.002973555 -127.70076 0 331900 -127.70076 -127.70076 8.7274534e-06 1.8537962e-05 1.2146414e-05 -4.5020158e-06 -127.70076 0 332000 -127.70076 -127.70076 5.0642685e-07 -5.5353799e-06 -2.7414643e-05 3.4469303e-05 -127.70076 0 332067 -127.70076 -127.70076 -1.1558198e-07 -1.15474e-06 -1.7397466e-07 9.8196876e-07 -127.70076 0 Loop time of 2.64257 on 1 procs for 770 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 = -127.698195681 -127.700760667 -127.700760667 Force two-norm initial, final = 0.68923 3.14972e-09 Force max component initial, final = 0.654781 2.37654e-09 Final line search alpha, max atom move = 1 2.37654e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.012 | 2.012 | 2.012 | 0.0 | 76.14 Neigh | 0.24065 | 0.24065 | 0.24065 | 0.0 | 9.11 Comm | 0.13471 | 0.13471 | 0.13471 | 0.0 | 5.10 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.03 Other | | 0.2541 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 124 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 : 332067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332067 -127.75087 -127.75087 -124.28433 59.336016 -66.824026 -365.36499 -127.75087 0 332100 -127.75408 -127.75408 0.73047725 14.401176 -4.9318626 -7.2778812 -127.75408 0 332200 -127.75431 -127.75431 1.6508049 6.1820712 -0.75192348 -0.47773291 -127.75431 0 332300 -127.75433 -127.75433 -0.45310914 -0.24445918 -0.55903078 -0.55583747 -127.75433 0 332400 -127.75433 -127.75433 0.35874491 0.38701154 0.483754 0.2054692 -127.75433 0 332500 -127.75433 -127.75433 -0.12021377 -0.14702517 -0.090862553 -0.1227536 -127.75433 0 332592 -127.75433 -127.75433 -0.011687607 -0.0082541887 -0.0090980955 -0.017710537 -127.75433 0 Loop time of 1.81259 on 1 procs for 525 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 = -127.750870687 -127.754330772 -127.754330772 Force two-norm initial, final = 0.794133 4.48092e-05 Force max component initial, final = 0.751995 3.64533e-05 Final line search alpha, max atom move = 1 3.64533e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.357 | 1.357 | 1.357 | 0.0 | 74.87 Neigh | 0.2322 | 0.2322 | 0.2322 | 0.0 | 12.81 Comm | 0.060367 | 0.060367 | 0.060367 | 0.0 | 3.33 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.03 Other | | 0.1623 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 117 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332592 -127.80873 -127.80873 -136.44 66.559297 -77.833306 -398.046 -127.80873 0 332600 -127.81146 -127.81146 14.629864 15.439203 15.208001 13.242387 -127.81146 0 332700 -127.81279 -127.81279 -2.1519668 -1.731089 -1.6697662 -3.0550451 -127.81279 0 332800 -127.81281 -127.81281 1.437811 0.65198611 2.9989024 0.66254451 -127.81281 0 332900 -127.81281 -127.81281 -0.089088022 -0.014967934 -0.17011586 -0.082180269 -127.81281 0 333000 -127.81281 -127.81281 0.0081977586 0.026009501 -0.00035280896 -0.0010634164 -127.81281 0 333100 -127.81281 -127.81281 0.0022278481 -0.0015283666 -0.0036753922 0.011887303 -127.81281 0 333200 -127.81281 -127.81281 -3.9825391e-05 -0.00038283622 0.0024860535 -0.0022226935 -127.81281 0 333300 -127.81281 -127.81281 1.6449552e-05 -5.1641837e-05 -3.5727612e-05 0.0001367181 -127.81281 0 333400 -127.81281 -127.81281 -2.6148553e-07 -2.5689102e-07 -2.7157364e-07 -2.5599194e-07 -127.81281 0 333456 -127.81281 -127.81281 2.8893244e-09 2.8421489e-09 3.4657226e-09 2.3601018e-09 -127.81281 0 Loop time of 2.71769 on 1 procs for 864 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 = -127.808726921 -127.812810318 -127.812810318 Force two-norm initial, final = 0.867035 1.22212e-11 Force max component initial, final = 0.819001 7.12899e-12 Final line search alpha, max atom move = 1 7.12899e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0882 | 2.0882 | 2.0882 | 0.0 | 76.84 Neigh | 0.20249 | 0.20249 | 0.20249 | 0.0 | 7.45 Comm | 0.147 | 0.147 | 0.147 | 0.0 | 5.41 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.03 Other | | 0.2788 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 91 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333456 -127.86669 -127.86669 -132.05363 75.843202 -87.836565 -384.16752 -127.86669 0 333500 -127.8704 -127.8704 21.384149 35.655162 19.015483 9.4818029 -127.8704 0 333600 -127.87062 -127.87062 -11.417853 -12.480901 -12.316641 -9.4560169 -127.87062 0 333700 -127.87062 -127.87062 -0.28668864 -1.3396128 -0.062904013 0.54245086 -127.87062 0 333800 -127.87062 -127.87062 -0.1281318 -1.2021917 0.022625562 0.79517072 -127.87062 0 333900 -127.87062 -127.87062 -0.0046204069 -0.041189035 -0.0026139493 0.029941763 -127.87062 0 334000 -127.87062 -127.87062 0.026384 0.03632736 0.04397761 -0.0011529711 -127.87062 0 334100 -127.87062 -127.87062 -0.027980304 -0.018147993 -0.046335182 -0.019457737 -127.87062 0 334138 -127.87062 -127.87062 0.0029874118 0.0053670449 0.0041289207 -0.00053373015 -127.87062 0 Loop time of 2.13752 on 1 procs for 682 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 = -127.866687439 -127.870623087 -127.870623087 Force two-norm initial, final = 0.846712 2.15676e-05 Force max component initial, final = 0.790177 1.10339e-05 Final line search alpha, max atom move = 1 1.10339e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6285 | 1.6285 | 1.6285 | 0.0 | 76.19 Neigh | 0.22203 | 0.22203 | 0.22203 | 0.0 | 10.39 Comm | 0.071896 | 0.071896 | 0.071896 | 0.0 | 3.36 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.03 Other | | 0.2142 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 334138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334138 -127.91639 -127.91639 -111.92299 79.60109 -89.262875 -326.10718 -127.91639 0 334200 -127.91909 -127.91909 21.325935 25.881663 18.786056 19.310085 -127.91909 0 334300 -127.9192 -127.9192 -1.1307625 -1.6501412 -2.4403832 0.69823679 -127.9192 0 334400 -127.91921 -127.91921 0.020783065 -0.6476133 -0.86677258 1.5767351 -127.91921 0 334500 -127.91921 -127.91921 0.072619463 -0.67207301 0.32693582 0.56299558 -127.91921 0 334600 -127.91921 -127.91921 -0.0018219479 0.0019132406 -0.0088376786 0.0014585944 -127.91921 0 334697 -127.91921 -127.91921 -0.00028864776 -0.029251141 0.010240813 0.018144385 -127.91921 0 Loop time of 1.7351 on 1 procs for 559 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.916391008 -127.919207403 -127.919207403 Force two-norm initial, final = 0.731941 7.61818e-05 Force max component initial, final = 0.67054 6.01192e-05 Final line search alpha, max atom move = 1 6.01192e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1999 | 1.1999 | 1.1999 | 0.0 | 69.15 Neigh | 0.3008 | 0.3008 | 0.3008 | 0.0 | 17.34 Comm | 0.069962 | 0.069962 | 0.069962 | 0.0 | 4.03 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.03 Other | | 0.1638 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334697 -127.94658 -127.94658 -64.17061 84.011058 -84.652047 -191.87084 -127.94658 0 334700 -127.94667 -127.94667 14.497859 -75.267179 70.514773 48.245982 -127.94667 0 334800 -127.94758 -127.94758 -1.368473 -0.7031349 -2.4411353 -0.96114892 -127.94758 0 334900 -127.94758 -127.94758 -1.1239048 -0.84874628 -0.45027647 -2.0726916 -127.94758 0 335000 -127.94758 -127.94758 -0.21188357 0.058002181 -0.41538105 -0.27827186 -127.94758 0 335100 -127.94758 -127.94758 -0.10844357 -0.11760167 -0.083831137 -0.12389791 -127.94758 0 335200 -127.94758 -127.94758 -0.13390435 -0.039541333 -0.20270393 -0.15946779 -127.94758 0 335300 -127.94758 -127.94758 -0.075249976 -0.17186189 -0.0017775217 -0.052110511 -127.94758 0 335400 -127.94758 -127.94758 -0.0098604088 -0.07528824 -0.0026183417 0.048325355 -127.94758 0 335500 -127.94758 -127.94758 -0.0086596157 -0.0017472159 0.0019668284 -0.02619846 -127.94758 0 335552 -127.94758 -127.94758 -3.3186075e-05 9.4083115e-05 4.1610726e-05 -0.00023525207 -127.94758 0 Loop time of 1.51004 on 1 procs for 855 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 = -127.946576747 -127.947581695 -127.947581695 Force two-norm initial, final = 0.474302 6.33943e-07 Force max component initial, final = 0.39442 4.83621e-07 Final line search alpha, max atom move = 1 4.83621e-07 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2317 | 1.2317 | 1.2317 | 0.0 | 81.56 Neigh | 0.080926 | 0.080926 | 0.080926 | 0.0 | 5.36 Comm | 0.057971 | 0.057971 | 0.057971 | 0.0 | 3.84 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.06 Other | | 0.1384 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52026 ave 52026 max 52026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52026 Ave neighs/atom = 448.5 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 : 335552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335552 -127.94576 -127.94576 5.8132507 80.686777 -71.166621 7.9195964 -127.94576 0 335600 -127.94577 -127.94577 0.065751995 0.087286951 0.051414167 0.058554868 -127.94577 0 335700 -127.94577 -127.94577 0.035027185 0.047155467 0.029418909 0.028507178 -127.94577 0 335800 -127.94577 -127.94577 0.059515839 0.0088109712 0.07591536 0.093821184 -127.94577 0 335900 -127.94577 -127.94577 0.032082826 0.044900105 0.013661637 0.037686735 -127.94577 0 336000 -127.94577 -127.94577 -0.00015090356 2.1645638e-05 -0.00024298808 -0.00023136825 -127.94577 0 336100 -127.94577 -127.94577 1.3150262e-07 -5.801369e-06 4.9180263e-06 1.2778506e-06 -127.94577 0 336200 -127.94577 -127.94577 6.2902911e-08 9.6206708e-08 4.6649176e-08 4.585285e-08 -127.94577 0 336220 -127.94577 -127.94577 7.8192329e-09 1.0743573e-08 6.0679374e-09 6.6461883e-09 -127.94577 0 Loop time of 1.09082 on 1 procs for 668 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.945755251 -127.945774831 -127.945774831 Force two-norm initial, final = 0.221763 3.84571e-11 Force max component initial, final = 0.16584 2.20795e-11 Final line search alpha, max atom move = 1 2.20795e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93509 | 0.93509 | 0.93509 | 0.0 | 85.72 Neigh | 0.0045781 | 0.0045781 | 0.0045781 | 0.0 | 0.42 Comm | 0.044391 | 0.044391 | 0.044391 | 0.0 | 4.07 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.06 Other | | 0.106 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 336220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336220 -127.90875 -127.90875 89.938455 70.442623 -51.132939 250.50568 -127.90875 0 336300 -127.91022 -127.91022 1.4876116 -7.2135285 0.50714454 11.169219 -127.91022 0 336400 -127.91026 -127.91026 1.0814949 -0.083523146 2.5044345 0.82357341 -127.91026 0 336500 -127.91026 -127.91026 0.47309751 -0.36718572 0.5386474 1.2478309 -127.91026 0 336600 -127.91026 -127.91026 -0.14246059 -0.2000452 -0.10757599 -0.11976058 -127.91026 0 336700 -127.91026 -127.91026 -0.058103023 -0.12334156 -0.0078623692 -0.043105137 -127.91026 0 336800 -127.91026 -127.91026 -0.011218226 -0.010856844 -0.010530597 -0.012267238 -127.91026 0 336900 -127.91026 -127.91026 -0.0043996646 -0.00052967805 -0.0066486906 -0.0060206252 -127.91026 0 337000 -127.91026 -127.91026 -1.4855232e-06 -8.0788774e-05 -2.6747117e-05 0.00010307932 -127.91026 0 337100 -127.91026 -127.91026 -5.5209929e-10 -1.2706465e-07 -1.6235559e-07 2.8776394e-07 -127.91026 0 337200 -127.91026 -127.91026 3.9472954e-10 1.7552534e-09 2.8931891e-09 -3.4642538e-09 -127.91026 0 337262 -127.91026 -127.91026 -1.0987905e-09 -1.2535866e-09 -1.1418262e-09 -9.0095876e-10 -127.91026 0 Loop time of 2.66373 on 1 procs for 1042 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 = -127.908750507 -127.910259329 -127.910259329 Force two-norm initial, final = 0.559348 4.44471e-12 Force max component initial, final = 0.514885 2.57701e-12 Final line search alpha, max atom move = 1 2.57701e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1317 | 2.1317 | 2.1317 | 0.0 | 80.03 Neigh | 0.13362 | 0.13362 | 0.13362 | 0.0 | 5.02 Comm | 0.12959 | 0.12959 | 0.12959 | 0.0 | 4.86 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.05 Other | | 0.2673 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 337262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337262 -127.8413 -127.8413 165.15672 48.304428 -26.822419 473.98815 -127.8413 0 337300 -127.84613 -127.84613 -4.6352334 4.7517862 -17.493918 -1.1635685 -127.84613 0 337400 -127.84642 -127.84642 -2.4974587 -3.0204978 0.28143454 -4.7533128 -127.84642 0 337500 -127.84643 -127.84643 -0.22250578 -0.29667957 -0.066721229 -0.30411655 -127.84643 0 337600 -127.84643 -127.84643 -0.23338481 0.0065171284 0.021291021 -0.72796257 -127.84643 0 337700 -127.84643 -127.84643 -0.031069217 -0.015261337 -0.060029312 -0.017917001 -127.84643 0 337800 -127.84643 -127.84643 -0.0022413827 0.0024539299 -0.016775873 0.0075977954 -127.84643 0 337900 -127.84643 -127.84643 0.012464102 0.030183683 -0.011078226 0.018286848 -127.84643 0 338000 -127.84643 -127.84643 0.036612006 0.038320959 0.035146962 0.036368098 -127.84643 0 338100 -127.84643 -127.84643 0.00069121507 -0.0066134874 -0.0042267697 0.012913902 -127.84643 0 338200 -127.84643 -127.84643 0.00072383134 0.00076752514 0.0018544612 -0.00045049235 -127.84643 0 338300 -127.84643 -127.84643 9.5726482e-06 4.8940884e-05 0.0001376632 -0.00015788614 -127.84643 0 338400 -127.84643 -127.84643 5.5562218e-08 -1.996974e-07 1.1930112e-07 2.4708294e-07 -127.84643 0 338489 -127.84643 -127.84643 -4.6645077e-10 1.0653483e-10 -1.664937e-09 1.5904987e-10 -127.84643 0 Loop time of 3.48633 on 1 procs for 1227 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 = -127.841295269 -127.846428838 -127.846428838 Force two-norm initial, final = 1.00936 4.95102e-12 Force max component initial, final = 0.974409 3.42396e-12 Final line search alpha, max atom move = 1 3.42396e-12 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7073 | 2.7073 | 2.7073 | 0.0 | 77.66 Neigh | 0.19959 | 0.19959 | 0.19959 | 0.0 | 5.72 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 3.21 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.04 Other | | 0.4656 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 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 : 338489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338489 -127.75655 -127.75655 218.23505 24.687954 -6.6708297 636.68802 -127.75655 0 338500 -127.76358 -127.76358 -45.50055 -63.374867 -54.283751 -18.843033 -127.76358 0 338600 -127.76523 -127.76523 4.7370052 5.6452273 3.4274013 5.1383869 -127.76523 0 338700 -127.76527 -127.76527 0.36700547 -0.4321516 1.7157402 -0.18257225 -127.76527 0 338800 -127.76527 -127.76527 0.025348459 0.087865845 0.00013200043 -0.01195247 -127.76527 0 338900 -127.76527 -127.76527 -0.018739194 -0.018643369 -0.020293632 -0.01728058 -127.76527 0 339000 -127.76527 -127.76527 -0.00188812 0.0027498455 -0.016342689 0.007928483 -127.76527 0 339100 -127.76527 -127.76527 -0.0020302766 -0.00012920848 -0.0015493357 -0.0044122855 -127.76527 0 339200 -127.76527 -127.76527 -0.00016692776 -0.00016793971 -0.00016934697 -0.0001634966 -127.76527 0 339291 -127.76527 -127.76527 -2.5266598e-09 7.1113145e-08 -1.0830712e-07 2.9613993e-08 -127.76527 0 Loop time of 2.38534 on 1 procs for 802 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.756552661 -127.765269173 -127.765269173 Force two-norm initial, final = 1.34738 3.13277e-10 Force max component initial, final = 1.30933 2.22828e-10 Final line search alpha, max atom move = 1 2.22828e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8232 | 1.8232 | 1.8232 | 0.0 | 76.43 Neigh | 0.22084 | 0.22084 | 0.22084 | 0.0 | 9.26 Comm | 0.096391 | 0.096391 | 0.096391 | 0.0 | 4.04 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.04 Other | | 0.2438 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 113 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 : 339291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339291 -127.66749 -127.66749 236.91324 -2.329756 8.0064483 705.06303 -127.66749 0 339300 -127.67552 -127.67552 248.2101 517.14818 184.81108 42.671027 -127.67552 0 339400 -127.6779 -127.6779 -9.8485676 3.7480107 -12.5913 -20.702413 -127.6779 0 339500 -127.67793 -127.67793 -0.96452363 -2.4117972 0.7445639 -1.2263376 -127.67793 0 339600 -127.67793 -127.67793 -0.24763537 -0.45160541 0.014096389 -0.3053971 -127.67793 0 339700 -127.67793 -127.67793 0.12646082 0.086016145 0.035184991 0.25818133 -127.67793 0 339800 -127.67793 -127.67793 0.012165173 -0.010401107 0.018913968 0.027982659 -127.67793 0 339836 -127.67793 -127.67793 -2.3441403e-05 -1.4888294e-05 -0.00056386992 0.000508434 -127.67793 0 Loop time of 1.32726 on 1 procs for 545 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 = -127.66749309 -127.6779281 -127.6779281 Force two-norm initial, final = 1.49128 2.95111e-06 Force max component initial, final = 1.45061 1.16065e-06 Final line search alpha, max atom move = 1 1.16065e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0066 | 1.0066 | 1.0066 | 0.0 | 75.84 Neigh | 0.13808 | 0.13808 | 0.13808 | 0.0 | 10.40 Comm | 0.037059 | 0.037059 | 0.037059 | 0.0 | 2.79 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.04 Other | | 0.1448 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 142 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 : 339836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339836 -127.58214 -127.58214 235.68929 -18.229015 15.067175 710.22972 -127.58214 0 339900 -127.5923 -127.5923 11.261985 17.126503 41.305024 -24.645572 -127.5923 0 340000 -127.59251 -127.59251 -4.3998748 -5.9462799 -5.9174838 -1.3358606 -127.59251 0 340100 -127.59251 -127.59251 0.24863479 0.21797988 0.2497345 0.27818998 -127.59251 0 340200 -127.59251 -127.59251 -0.031913537 -0.20952959 0.15592955 -0.042140566 -127.59251 0 340300 -127.59251 -127.59251 0.063266179 0.07492475 0.05403501 0.060838778 -127.59251 0 340400 -127.59251 -127.59251 -0.0063421942 -0.00047516661 -0.0010644609 -0.017486955 -127.59251 0 340500 -127.59251 -127.59251 -0.020271353 -0.028030283 0.00031809545 -0.033101873 -127.59251 0 340600 -127.59251 -127.59251 -0.00045927258 0.0078929841 -0.005158071 -0.0041127308 -127.59251 0 340700 -127.59251 -127.59251 -3.6563787e-06 -6.0758601e-06 -1.9650742e-05 1.4757466e-05 -127.59251 0 340800 -127.59251 -127.59251 9.2110271e-08 5.0865003e-08 8.4269529e-08 1.4119628e-07 -127.59251 0 340857 -127.59251 -127.59251 1.939108e-10 9.4270621e-10 -3.7107049e-09 3.3497311e-09 -127.59251 0 Loop time of 2.59862 on 1 procs for 1021 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.58214476 -127.592513718 -127.592513718 Force two-norm initial, final = 1.50244 1.06346e-11 Force max component initial, final = 1.46199 7.64197e-12 Final line search alpha, max atom move = 1 7.64197e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8811 | 1.8811 | 1.8811 | 0.0 | 72.39 Neigh | 0.34321 | 0.34321 | 0.34321 | 0.0 | 13.21 Comm | 0.081669 | 0.081669 | 0.081669 | 0.0 | 3.14 Output | 0.031327 | 0.031327 | 0.031327 | 0.0 | 1.21 Modify | 0.023107 | 0.023107 | 0.023107 | 0.0 | 0.89 Other | | 0.2382 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51796 ave 51796 max 51796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51796 Ave neighs/atom = 446.517 Neighbor list builds = 140 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340857 -127.50475 -127.50475 218.53459 -30.104263 17.834228 667.87382 -127.50475 0 340900 -127.51323 -127.51323 -63.356287 -64.392217 -106.12919 -19.547448 -127.51323 0 341000 -127.51382 -127.51382 2.9227558 1.4052364 4.0960305 3.2670004 -127.51382 0 341100 -127.51383 -127.51383 -0.042818743 -0.12225236 -0.1141906 0.10798674 -127.51383 0 341200 -127.51383 -127.51383 0.41035051 0.25916435 0.60634531 0.36554185 -127.51383 0 341300 -127.51383 -127.51383 0.018792259 0.029028945 0.0088280272 0.018519803 -127.51383 0 341400 -127.51383 -127.51383 -1.3621476e-05 -3.616111e-05 2.6328447e-05 -3.1031764e-05 -127.51383 0 341500 -127.51383 -127.51383 -3.0154272e-06 1.1175867e-06 -9.8609462e-06 -3.0292194e-07 -127.51383 0 341600 -127.51383 -127.51383 -3.7137521e-08 -1.2876351e-08 -3.2331656e-08 -6.6204554e-08 -127.51383 0 341619 -127.51383 -127.51383 3.173562e-08 3.0592811e-08 3.4671921e-08 2.9942129e-08 -127.51383 0 Loop time of 2.56458 on 1 procs for 762 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 = -127.504752669 -127.513825602 -127.513825602 Force two-norm initial, final = 1.41362 1.69448e-10 Force max component initial, final = 1.37553 7.14418e-11 Final line search alpha, max atom move = 1 7.14418e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8551 | 1.8551 | 1.8551 | 0.0 | 72.33 Neigh | 0.34148 | 0.34148 | 0.34148 | 0.0 | 13.32 Comm | 0.10719 | 0.10719 | 0.10719 | 0.0 | 4.18 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.03 Other | | 0.2598 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341619 -127.43721 -127.43721 195.30876 -35.11593 18.824563 602.21764 -127.43721 0 341700 -127.44435 -127.44435 -20.901244 -5.8513626 -54.598315 -2.2540557 -127.44435 0 341800 -127.44451 -127.44451 -0.17339124 0.084971443 0.084346552 -0.68949172 -127.44451 0 341900 -127.44451 -127.44451 0.19273783 0.019636477 0.25298206 0.30559494 -127.44451 0 342000 -127.44451 -127.44451 0.0033291346 -0.0015600572 0.0043611644 0.0071862966 -127.44451 0 342069 -127.44451 -127.44451 -0.0030344718 -0.0022366491 -0.0038957403 -0.0029710262 -127.44451 0 Loop time of 1.63617 on 1 procs for 450 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.437210576 -127.444513109 -127.444513109 Force two-norm initial, final = 1.27507 1.11469e-05 Force max component initial, final = 1.24095 8.03107e-06 Final line search alpha, max atom move = 1 8.03107e-06 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1714 | 1.1714 | 1.1714 | 0.0 | 71.59 Neigh | 0.24085 | 0.24085 | 0.24085 | 0.0 | 14.72 Comm | 0.044763 | 0.044763 | 0.044763 | 0.0 | 2.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.03 Other | | 0.1786 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 Neighbor list builds = 124 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342069 -127.38008 -127.38008 162.70309 -40.48782 14.750341 513.84675 -127.38008 0 342100 -127.3851 -127.3851 13.82898 143.83189 5.5457379 -107.89069 -127.3851 0 342200 -127.38547 -127.38547 1.9589858 6.2770055 2.7678621 -3.1679102 -127.38547 0 342300 -127.38548 -127.38548 0.02361543 0.11120027 -0.46724814 0.42689416 -127.38548 0 342400 -127.38548 -127.38548 0.039803365 -0.23078375 0.087430427 0.26276342 -127.38548 0 342500 -127.38548 -127.38548 -0.0014712272 -0.13871504 0.25198401 -0.11768265 -127.38548 0 342600 -127.38548 -127.38548 0.1065783 0.1188307 0.15152121 0.049383001 -127.38548 0 342700 -127.38548 -127.38548 -0.0038369399 0.015652128 -0.016544711 -0.010618237 -127.38548 0 342800 -127.38548 -127.38548 0.0056151579 0.0057259621 0.0044428615 0.0066766501 -127.38548 0 342900 -127.38548 -127.38548 0.00010299974 0.00023562828 0.00020820934 -0.00013483842 -127.38548 0 342996 -127.38548 -127.38548 4.2576388e-07 4.7908412e-07 4.5818887e-07 3.4001866e-07 -127.38548 0 Loop time of 3.17256 on 1 procs for 927 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 = -127.38007741 -127.385480942 -127.385480942 Force two-norm initial, final = 1.08963 1.63546e-09 Force max component initial, final = 1.05935 9.88144e-10 Final line search alpha, max atom move = 1 9.88144e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5142 | 2.5142 | 2.5142 | 0.0 | 79.25 Neigh | 0.21356 | 0.21356 | 0.21356 | 0.0 | 6.73 Comm | 0.12429 | 0.12429 | 0.12429 | 0.0 | 3.92 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.03 Other | | 0.3192 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51741 ave 51741 max 51741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51741 Ave neighs/atom = 446.043 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342996 -127.33306 -127.33306 134.03749 -36.847545 13.534047 425.42596 -127.33306 0 343000 -127.33372 -127.33372 -256.10557 -410.96912 -433.37491 76.027309 -127.33372 0 343100 -127.33675 -127.33675 2.3629731 3.3897402 2.4120229 1.2871561 -127.33675 0 343200 -127.33681 -127.33681 6.1392072 3.014668 2.3087505 13.094203 -127.33681 0 343300 -127.33681 -127.33681 -0.019773997 -0.16506307 0.029000272 0.076740806 -127.33681 0 343400 -127.33681 -127.33681 0.0014984944 0.0067450433 -0.004909305 0.002659745 -127.33681 0 343500 -127.33681 -127.33681 1.6978683e-05 0.00010786448 0.00030707414 -0.00036400257 -127.33681 0 343600 -127.33681 -127.33681 1.9182747e-07 1.8953386e-06 -3.9764096e-06 2.6565534e-06 -127.33681 0 343700 -127.33681 -127.33681 -2.9691821e-10 -4.7473539e-09 3.2885753e-08 -2.9029154e-08 -127.33681 0 343800 -127.33681 -127.33681 5.1335058e-10 6.1229808e-10 6.8321111e-10 2.4454255e-10 -127.33681 0 343900 -127.33681 -127.33681 -2.1815102e-09 -2.419098e-09 -1.816708e-09 -2.3087245e-09 -127.33681 0 343950 -127.33681 -127.33681 3.8052711e-10 3.2716144e-10 2.2837576e-10 5.8604412e-10 -127.33681 0 Loop time of 2.7402 on 1 procs for 954 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 = -127.333057979 -127.336808997 -127.336808997 Force two-norm initial, final = 0.902797 2.10399e-12 Force max component initial, final = 0.87742 1.20868e-12 Final line search alpha, max atom move = 1 1.20868e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.065 | 2.065 | 2.065 | 0.0 | 75.36 Neigh | 0.29392 | 0.29392 | 0.29392 | 0.0 | 10.73 Comm | 0.12891 | 0.12891 | 0.12891 | 0.0 | 4.70 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.04 Other | | 0.251 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343950 -127.29592 -127.29592 107.29732 -29.632184 12.223714 339.30044 -127.29592 0 344000 -127.29819 -127.29819 10.007589 34.893995 39.832092 -44.703318 -127.29819 0 344100 -127.2983 -127.2983 0.93367338 2.0294916 4.9373249 -4.1657963 -127.2983 0 344200 -127.29832 -127.29832 0.73474211 0.77116407 1.1866433 0.24641896 -127.29832 0 344300 -127.29832 -127.29832 -0.0014150484 0.031246206 0.0059379957 -0.041429347 -127.29832 0 344400 -127.29832 -127.29832 8.3411213e-06 -1.7537707e-05 3.5556778e-06 3.9005393e-05 -127.29832 0 344500 -127.29832 -127.29832 5.8168921e-05 -3.8228846e-05 6.8011643e-05 0.00014472397 -127.29832 0 344600 -127.29832 -127.29832 9.9318144e-07 4.0489629e-07 1.2682574e-06 1.3063906e-06 -127.29832 0 344700 -127.29832 -127.29832 1.2145456e-07 1.4347841e-07 9.5138364e-08 1.257469e-07 -127.29832 0 344759 -127.29832 -127.29832 -1.9169234e-09 -1.9953589e-09 -4.4200753e-09 6.6466391e-10 -127.29832 0 Loop time of 1.43904 on 1 procs for 809 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 = -127.295918146 -127.298316313 -127.298316313 Force two-norm initial, final = 0.719977 1.58254e-11 Force max component initial, final = 0.700034 9.12169e-12 Final line search alpha, max atom move = 1 9.12169e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1165 | 1.1165 | 1.1165 | 0.0 | 77.59 Neigh | 0.1394 | 0.1394 | 0.1394 | 0.0 | 9.69 Comm | 0.050065 | 0.050065 | 0.050065 | 0.0 | 3.48 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.06 Other | | 0.132 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51685 ave 51685 max 51685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51685 Ave neighs/atom = 445.56 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 : 344759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344759 -127.26835 -127.26835 78.456436 -24.2753 8.1512639 251.49334 -127.26835 0 344800 -127.26961 -127.26961 6.8573461 16.526653 9.1327342 -5.0873488 -127.26961 0 344900 -127.26968 -127.26968 1.4257714 3.1496065 2.3499807 -1.222273 -127.26968 0 345000 -127.26969 -127.26969 0.84955838 1.4105747 0.37538023 0.76272025 -127.26969 0 345100 -127.26969 -127.26969 0.0011777729 -0.0011121955 0.0013154268 0.0033300875 -127.26969 0 345200 -127.26969 -127.26969 -0.00027928103 -0.00029069121 -0.00033322137 -0.00021393051 -127.26969 0 345300 -127.26969 -127.26969 -1.5064166e-06 -3.3676123e-06 -4.1752204e-06 3.0235829e-06 -127.26969 0 345400 -127.26969 -127.26969 1.9535973e-09 4.9650084e-10 3.249251e-09 2.1150401e-09 -127.26969 0 345462 -127.26969 -127.26969 3.7506708e-10 -7.0444101e-10 -1.9761568e-10 2.0272579e-09 -127.26969 0 Loop time of 1.68321 on 1 procs for 703 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 = -127.26834595 -127.269685033 -127.269685033 Force two-norm initial, final = 0.53405 9.14028e-12 Force max component initial, final = 0.519021 4.18378e-12 Final line search alpha, max atom move = 1 4.18378e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3087 | 1.3087 | 1.3087 | 0.0 | 77.75 Neigh | 0.12383 | 0.12383 | 0.12383 | 0.0 | 7.36 Comm | 0.068552 | 0.068552 | 0.068552 | 0.0 | 4.07 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.05 Other | | 0.1812 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51643 ave 51643 max 51643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51643 Ave neighs/atom = 445.198 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345462 -127.24998 -127.24998 51.238335 -18.374916 4.9405191 167.1494 -127.24998 0 345500 -127.25054 -127.25054 2.3414494 0.3264606 4.8806678 1.8172199 -127.25054 0 345600 -127.25058 -127.25058 1.3017349 0.55703167 5.0364556 -1.6882826 -127.25058 0 345700 -127.25058 -127.25058 -0.021394113 -0.062388766 0.0061026587 -0.0078962308 -127.25058 0 345800 -127.25058 -127.25058 0.047479528 0.087324008 0.054264086 0.00085048946 -127.25058 0 345900 -127.25058 -127.25058 0.0048351825 8.2541057e-05 0.024732206 -0.0103092 -127.25058 0 346000 -127.25058 -127.25058 0.00069872912 0.00066935307 -0.00029991139 0.0017267457 -127.25058 0 346100 -127.25058 -127.25058 2.2559781e-05 4.5923323e-05 4.1454766e-05 -1.9698746e-05 -127.25058 0 346200 -127.25058 -127.25058 2.0338713e-06 9.3792437e-06 4.6954997e-06 -7.9731296e-06 -127.25058 0 346255 -127.25058 -127.25058 -9.5323845e-10 -7.1634722e-10 -1.4887098e-09 -6.5465836e-10 -127.25058 0 Loop time of 1.43696 on 1 procs for 793 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 = -127.249984208 -127.250583214 -127.250583214 Force two-norm initial, final = 0.355337 9.02403e-12 Force max component initial, final = 0.34503 3.0734e-12 Final line search alpha, max atom move = 1 3.0734e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1572 | 1.1572 | 1.1572 | 0.0 | 80.53 Neigh | 0.081308 | 0.081308 | 0.081308 | 0.0 | 5.66 Comm | 0.065881 | 0.065881 | 0.065881 | 0.0 | 4.58 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.1315 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51556 ave 51556 max 51556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51556 Ave neighs/atom = 444.448 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 : 346255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346255 -127.24063 -127.24063 30.545924 -3.4563205 6.1951755 88.898918 -127.24063 0 346300 -127.24078 -127.24078 0.5850186 1.6231632 0.147505 -0.015612429 -127.24078 0 346400 -127.24079 -127.24079 -0.14127387 0.025286421 -0.43158927 -0.017518778 -127.24079 0 346500 -127.24079 -127.24079 -0.011516355 -0.15771767 0.12268677 0.00048183894 -127.24079 0 346600 -127.24079 -127.24079 -0.026454766 -0.0082044364 -0.087224713 0.016064852 -127.24079 0 346667 -127.24079 -127.24079 0.0082886769 0.0052080575 0.010524943 0.0091330305 -127.24079 0 Loop time of 1.34436 on 1 procs for 412 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 = -127.240626948 -127.240791411 -127.240791411 Force two-norm initial, final = 0.188115 3.11222e-05 Force max component initial, final = 0.183532 2.17304e-05 Final line search alpha, max atom move = 1 2.17304e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0583 | 1.0583 | 1.0583 | 0.0 | 78.72 Neigh | 0.10468 | 0.10468 | 0.10468 | 0.0 | 7.79 Comm | 0.051866 | 0.051866 | 0.051866 | 0.0 | 3.86 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.03 Other | | 0.1289 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51620 ave 51620 max 51620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51620 Ave neighs/atom = 445 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346667 -127.24023 -127.24023 0.10905004 -2.3893029 -0.26100103 2.977454 -127.24023 0 346700 -127.24023 -127.24023 0.19375787 0.033207601 0.12481267 0.42325335 -127.24023 0 346800 -127.24023 -127.24023 0.0017812056 -0.0090227871 0.020433471 -0.0060670675 -127.24023 0 346900 -127.24023 -127.24023 0.0004601949 -0.00040268795 0.0025932679 -0.0008099952 -127.24023 0 347000 -127.24023 -127.24023 4.5036e-05 5.9056481e-05 0.00019656305 -0.00012051153 -127.24023 0 347100 -127.24023 -127.24023 -6.382453e-10 -3.4904048e-08 2.6794045e-08 6.1952675e-09 -127.24023 0 347151 -127.24023 -127.24023 -2.5334353e-09 -3.153909e-09 -2.4278116e-09 -2.0185854e-09 -127.24023 0 Loop time of 1.41608 on 1 procs for 484 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 = -127.240234408 -127.24023487 -127.24023487 Force two-norm initial, final = 0.00822192 1.19398e-11 Force max component initial, final = 0.00614747 6.51181e-12 Final line search alpha, max atom move = 1 6.51181e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1974 | 1.1974 | 1.1974 | 0.0 | 84.56 Neigh | 0.013105 | 0.013105 | 0.013105 | 0.0 | 0.93 Comm | 0.037571 | 0.037571 | 0.037571 | 0.0 | 2.65 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.04 Other | | 0.1672 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51596 ave 51596 max 51596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51596 Ave neighs/atom = 444.793 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347151 -127.24873 -127.24873 -22.095743 7.908436 -2.3951705 -71.800495 -127.24873 0 347200 -127.24884 -127.24884 3.9712717 3.7829347 6.7871877 1.3436926 -127.24884 0 347300 -127.24885 -127.24885 -0.17160335 0.18894121 -0.39137727 -0.312374 -127.24885 0 347400 -127.24885 -127.24885 -0.036541198 -0.055884106 0.0063703985 -0.060109886 -127.24885 0 347437 -127.24885 -127.24885 0.020034854 0.0087962268 0.029007365 0.02230097 -127.24885 0 Loop time of 0.579758 on 1 procs for 286 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 = -127.248733023 -127.248850277 -127.248850277 Force two-norm initial, final = 0.152693 8.19463e-05 Force max component initial, final = 0.148245 5.98873e-05 Final line search alpha, max atom move = 1 5.98873e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44655 | 0.44655 | 0.44655 | 0.0 | 77.02 Neigh | 0.0625 | 0.0625 | 0.0625 | 0.0 | 10.78 Comm | 0.018103 | 0.018103 | 0.018103 | 0.0 | 3.12 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.05 Other | | 0.05227 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51540 ave 51540 max 51540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51540 Ave neighs/atom = 444.31 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 : 347437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347437 -127.26622 -127.26622 -44.284772 17.478409 -3.1537657 -147.17896 -127.26622 0 347500 -127.26671 -127.26671 0.44498825 0.79291298 -0.63939873 1.1814505 -127.26671 0 347600 -127.26672 -127.26672 -1.9129001 -1.8992839 -1.7654378 -2.0739785 -127.26672 0 347700 -127.26673 -127.26673 0.31155119 0.60719252 0.1367615 0.19069955 -127.26673 0 347800 -127.26673 -127.26673 0.031023384 -0.055851597 0.089594288 0.059327461 -127.26673 0 347900 -127.26673 -127.26673 -0.00013174164 -0.0048901007 0.0021037405 0.0023911352 -127.26673 0 347979 -127.26673 -127.26673 0.00013531052 3.917485e-05 0.00028633949 8.0417221e-05 -127.26673 0 Loop time of 0.927112 on 1 procs for 542 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.266224676 -127.266725235 -127.266725235 Force two-norm initial, final = 0.313156 7.71192e-07 Force max component initial, final = 0.303857 5.91088e-07 Final line search alpha, max atom move = 1 5.91088e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74134 | 0.74134 | 0.74134 | 0.0 | 79.96 Neigh | 0.056982 | 0.056982 | 0.056982 | 0.0 | 6.15 Comm | 0.031357 | 0.031357 | 0.031357 | 0.0 | 3.38 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.06 Other | | 0.09677 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51604 ave 51604 max 51604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51604 Ave neighs/atom = 444.862 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 : 347979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347979 -127.29291 -127.29291 -70.191328 18.993321 -7.3921858 -222.17512 -127.29291 0 348000 -127.29392 -127.29392 -45.776 -52.587178 2.0713044 -86.812128 -127.29392 0 348100 -127.29407 -127.29407 0.14901808 -0.57040436 0.95719204 0.060266551 -127.29407 0 348200 -127.29407 -127.29407 0.86698801 0.12530606 0.9228837 1.5527743 -127.29407 0 348300 -127.29407 -127.29407 -0.14970028 -0.14743008 -0.094266373 -0.2074044 -127.29407 0 348400 -127.29407 -127.29407 -0.035572888 0.011208913 -0.061604323 -0.056323253 -127.29407 0 348500 -127.29407 -127.29407 -0.00056861229 -0.00099419013 0.00018477143 -0.00089641819 -127.29407 0 348600 -127.29407 -127.29407 -0.00094244804 -0.001929021 0.00070867573 -0.0016069988 -127.29407 0 348700 -127.29407 -127.29407 2.1324738e-05 -1.4902827e-05 6.2052666e-05 1.6824376e-05 -127.29407 0 348800 -127.29407 -127.29407 2.3201442e-08 3.5244855e-08 3.5162044e-08 -8.0257216e-10 -127.29407 0 348900 -127.29407 -127.29407 -1.9244935e-09 -1.5144946e-09 -4.5710412e-10 -3.8018818e-09 -127.29407 0 348908 -127.29407 -127.29407 3.8389049e-10 -6.3645565e-10 -2.8494833e-09 4.6376104e-09 -127.29407 0 Loop time of 1.8954 on 1 procs for 929 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 = -127.292913112 -127.294072783 -127.294072783 Force two-norm initial, final = 0.471299 1.55551e-11 Force max component initial, final = 0.458629 9.57324e-12 Final line search alpha, max atom move = 1 9.57324e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5196 | 1.5196 | 1.5196 | 0.0 | 80.17 Neigh | 0.10812 | 0.10812 | 0.10812 | 0.0 | 5.70 Comm | 0.058283 | 0.058283 | 0.058283 | 0.0 | 3.07 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.05 Other | | 0.2082 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51604 ave 51604 max 51604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51604 Ave neighs/atom = 444.862 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 : 348908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348908 -127.32912 -127.32912 -93.353701 25.035545 -10.653841 -294.44281 -127.32912 0 349000 -127.33118 -127.33118 -2.1957945 16.340234 -12.037397 -10.890221 -127.33118 0 349100 -127.3312 -127.3312 0.076283226 0.15432739 0.020906031 0.053616252 -127.3312 0 349200 -127.3312 -127.3312 -0.12574037 0.021721702 -0.13897147 -0.25997136 -127.3312 0 349300 -127.3312 -127.3312 0.03424417 0.037851439 0.0056558657 0.059225204 -127.3312 0 349400 -127.3312 -127.3312 0.0083038487 0.0059934951 0.015989922 0.0029281293 -127.3312 0 349500 -127.3312 -127.3312 0.0013675275 0.0014104049 0.0035233504 -0.0008311728 -127.3312 0 349600 -127.3312 -127.3312 2.1517482e-05 -0.00063597284 2.5980161e-05 0.00067454513 -127.3312 0 349681 -127.3312 -127.3312 -2.2794893e-08 1.5798613e-07 -2.6318037e-07 3.6809567e-08 -127.3312 0 Loop time of 1.49674 on 1 procs for 773 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 = -127.329124083 -127.331204274 -127.331204274 Force two-norm initial, final = 0.624656 2.12876e-09 Force max component initial, final = 0.607683 5.43027e-10 Final line search alpha, max atom move = 1 5.43027e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2005 | 1.2005 | 1.2005 | 0.0 | 80.21 Neigh | 0.09836 | 0.09836 | 0.09836 | 0.0 | 6.57 Comm | 0.046144 | 0.046144 | 0.046144 | 0.0 | 3.08 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.05 Other | | 0.1508 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51660 ave 51660 max 51660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51660 Ave neighs/atom = 445.345 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 : 349681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349681 -127.37517 -127.37517 -115.70431 28.88872 -11.625965 -364.37568 -127.37517 0 349700 -127.37798 -127.37798 -11.921785 -6.4094005 -20.09084 -9.2651137 -127.37798 0 349800 -127.3784 -127.3784 -0.082660569 2.3946702 -2.0059527 -0.63669917 -127.3784 0 349900 -127.37842 -127.37842 -1.4168123 -1.6323424 0.041931212 -2.6600258 -127.37842 0 350000 -127.37843 -127.37843 -0.88401618 -0.63063144 -1.3511837 -0.67023342 -127.37843 0 350100 -127.37843 -127.37843 0.01679907 0.066092961 0.076522755 -0.092218507 -127.37843 0 350197 -127.37843 -127.37843 -3.4735863e-05 0.0022624445 0.00070625656 -0.0030729086 -127.37843 0 Loop time of 1.52825 on 1 procs for 516 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 = -127.375170052 -127.378425675 -127.378425675 Force two-norm initial, final = 0.772596 1.05403e-05 Force max component initial, final = 0.751805 6.34025e-06 Final line search alpha, max atom move = 1 6.34025e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 68.67 Neigh | 0.28771 | 0.28771 | 0.28771 | 0.0 | 18.83 Comm | 0.038414 | 0.038414 | 0.038414 | 0.0 | 2.51 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.04 Other | | 0.152 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51668 ave 51668 max 51668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51668 Ave neighs/atom = 445.414 Neighbor list builds = 146 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350197 -127.43132 -127.43132 -138.97601 29.672639 -14.981617 -431.61907 -127.43132 0 350200 -127.43172 -127.43172 44.188889 -144.5667 -49.522604 326.65597 -127.43172 0 350300 -127.43593 -127.43593 -1.6787386 -0.8803589 -1.5861503 -2.5697065 -127.43593 0 350400 -127.43598 -127.43598 -0.77502545 -1.2935324 -0.85677688 -0.17476708 -127.43598 0 350500 -127.43598 -127.43598 -0.28489197 -0.087887272 0.27710818 -1.0438968 -127.43598 0 350600 -127.43598 -127.43598 -0.059566997 -0.023091979 -0.11112831 -0.044480706 -127.43598 0 350666 -127.43598 -127.43598 -0.0010415335 -0.00067209999 0.00057039035 -0.003022891 -127.43598 0 Loop time of 1.15299 on 1 procs for 469 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 = -127.431316599 -127.435981249 -127.435981249 Force two-norm initial, final = 0.914583 1.00799e-05 Force max component initial, final = 0.890241 6.23494e-06 Final line search alpha, max atom move = 1 6.23494e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75534 | 0.75534 | 0.75534 | 0.0 | 65.51 Neigh | 0.25406 | 0.25406 | 0.25406 | 0.0 | 22.03 Comm | 0.048875 | 0.048875 | 0.048875 | 0.0 | 4.24 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.04 Other | | 0.0941 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51739 ave 51739 max 51739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51739 Ave neighs/atom = 446.026 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350666 -127.49764 -127.49764 -160.537 28.270334 -17.390628 -492.49069 -127.49764 0 350700 -127.50327 -127.50327 10.232857 9.0675474 34.230218 -12.599194 -127.50327 0 350800 -127.50385 -127.50385 3.5369846 3.8505517 4.8067569 1.9536451 -127.50385 0 350900 -127.50385 -127.50385 0.31638007 0.18879621 -0.064147195 0.82449121 -127.50385 0 351000 -127.50385 -127.50385 -0.14560212 0.45798156 -0.41804156 -0.47674637 -127.50385 0 351100 -127.50386 -127.50386 0.024337792 0.043573522 0.028080562 0.0013592926 -127.50386 0 351200 -127.50386 -127.50386 0.0025091734 0.0083957472 -0.0045810997 0.0037128726 -127.50386 0 351300 -127.50386 -127.50386 0.001523901 0.0039616248 0.00099492096 -0.00038484291 -127.50386 0 351400 -127.50386 -127.50386 3.0570731e-07 4.2714973e-07 5.1280125e-07 -2.2829049e-08 -127.50386 0 351500 -127.50386 -127.50386 4.5867993e-10 -9.6835766e-10 1.7665526e-09 5.7784485e-10 -127.50386 0 351522 -127.50386 -127.50386 5.8238417e-10 6.0917264e-10 6.4272483e-10 4.9525505e-10 -127.50386 0 Loop time of 2.27793 on 1 procs for 856 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 = -127.497642229 -127.503855509 -127.503855509 Force two-norm initial, final = 1.04296 2.90637e-12 Force max component initial, final = 1.01538 1.32458e-12 Final line search alpha, max atom move = 1 1.32458e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7695 | 1.7695 | 1.7695 | 0.0 | 77.68 Neigh | 0.22993 | 0.22993 | 0.22993 | 0.0 | 10.09 Comm | 0.078172 | 0.078172 | 0.078172 | 0.0 | 3.43 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.013384 | 0.013384 | 0.013384 | 0.0 | 0.59 Other | | 0.1867 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51771 ave 51771 max 51771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51771 Ave neighs/atom = 446.302 Neighbor list builds = 125 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351522 -127.57347 -127.57347 -181.3821 23.615809 -15.434044 -552.32807 -127.57347 0 351600 -127.58105 -127.58105 1.2288011 8.7265386 8.9623433 -14.002479 -127.58105 0 351700 -127.58125 -127.58125 3.3081503 -5.9222158 4.4170767 11.42959 -127.58125 0 351800 -127.58126 -127.58126 1.1111646 3.235107 0.16339829 -0.065011631 -127.58126 0 351900 -127.58126 -127.58126 0.16674552 0.16157839 0.049916382 0.28874178 -127.58126 0 352000 -127.58126 -127.58126 0.027247835 0.010463057 0.052744296 0.018536152 -127.58126 0 352100 -127.58126 -127.58126 -0.0068289473 -0.0026280098 -0.013006427 -0.0048524053 -127.58126 0 352200 -127.58126 -127.58126 0.00075888244 0.00017298782 0.0012439725 0.000859687 -127.58126 0 352300 -127.58126 -127.58126 1.836352e-07 1.9084129e-07 1.9198743e-07 1.6807689e-07 -127.58126 0 352340 -127.58126 -127.58126 -6.399135e-08 -7.7048771e-09 -1.290053e-07 -5.5263873e-08 -127.58126 0 Loop time of 2.07922 on 1 procs for 818 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 = -127.573473056 -127.581262919 -127.581262919 Force two-norm initial, final = 1.16782 2.91529e-10 Force max component initial, final = 1.13822 2.65729e-10 Final line search alpha, max atom move = 1 2.65729e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5017 | 1.5017 | 1.5017 | 0.0 | 72.22 Neigh | 0.22865 | 0.22865 | 0.22865 | 0.0 | 11.00 Comm | 0.075251 | 0.075251 | 0.075251 | 0.0 | 3.62 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.04 Other | | 0.2725 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51797 ave 51797 max 51797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51797 Ave neighs/atom = 446.526 Neighbor list builds = 150 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352340 -127.65699 -127.65699 -190.55386 16.053696 -12.593082 -575.12221 -127.65699 0 352400 -127.66555 -127.66555 0.58901137 9.2093883 -9.3538141 1.9114599 -127.66555 0 352500 -127.66584 -127.66584 -0.42408364 -0.38618394 -0.91171972 0.025652729 -127.66584 0 352600 -127.66585 -127.66585 -0.022266171 -0.047748247 -0.048883336 0.02983307 -127.66585 0 352700 -127.66585 -127.66585 0.0090374231 -0.028638177 -0.0032715204 0.059021966 -127.66585 0 352800 -127.66585 -127.66585 -0.023018044 -0.035049231 -0.011039205 -0.022965698 -127.66585 0 352900 -127.66585 -127.66585 0.00010172439 0.00030593627 0.0023875014 -0.0023882645 -127.66585 0 352920 -127.66585 -127.66585 -3.3586661e-05 -9.5735174e-05 -0.00039098463 0.00038595982 -127.66585 0 Loop time of 1.30122 on 1 procs for 580 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 = -127.65699213 -127.665852063 -127.665852063 Force two-norm initial, final = 1.21644 1.19783e-06 Force max component initial, final = 1.18459 8.04941e-07 Final line search alpha, max atom move = 1 8.04941e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92047 | 0.92047 | 0.92047 | 0.0 | 70.74 Neigh | 0.22128 | 0.22128 | 0.22128 | 0.0 | 17.01 Comm | 0.038284 | 0.038284 | 0.038284 | 0.0 | 2.94 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.1204 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51838 ave 51838 max 51838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51838 Ave neighs/atom = 446.879 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 : 352920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352920 -127.74398 -127.74398 -193.23337 4.1133328 -6.5320995 -577.28136 -127.74398 0 353000 -127.75288 -127.75288 -4.8652818 -10.198252 6.8482232 -11.245816 -127.75288 0 353100 -127.75309 -127.75309 1.7579407 0.44842116 2.2651986 2.5602023 -127.75309 0 353200 -127.75309 -127.75309 -0.38454179 0.34218335 -0.94696374 -0.54884499 -127.75309 0 353300 -127.75309 -127.75309 0.097462281 0.16901164 0.053761176 0.069614028 -127.75309 0 353400 -127.75309 -127.75309 -0.099820801 -0.14430108 -0.0083597211 -0.1468016 -127.75309 0 353500 -127.75309 -127.75309 -0.0077871285 -0.036982617 0.021904276 -0.0082830447 -127.75309 0 353600 -127.75309 -127.75309 -0.010051992 0.00067715844 0.0069248255 -0.03775796 -127.75309 0 353700 -127.75309 -127.75309 0.00017137535 0.0022320834 -0.0024600317 0.0007420744 -127.75309 0 353800 -127.75309 -127.75309 5.7495709e-05 -0.0006202343 0.0012688868 -0.00047616536 -127.75309 0 353900 -127.75309 -127.75309 0.00011846701 0.00015410671 -6.2880556e-05 0.00026417488 -127.75309 0 354000 -127.75309 -127.75309 8.2677443e-08 -1.260187e-05 2.0126774e-05 -7.2768714e-06 -127.75309 0 354100 -127.75309 -127.75309 2.208874e-09 4.9110406e-09 2.0413347e-09 -3.2575345e-10 -127.75309 0 354106 -127.75309 -127.75309 3.2189815e-09 8.6625799e-10 5.3228221e-09 3.4678645e-09 -127.75309 0 Loop time of 2.86768 on 1 procs for 1186 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 = -127.743975163 -127.753093045 -127.753093045 Force two-norm initial, final = 1.22071 1.42101e-11 Force max component initial, final = 1.18841 1.09526e-11 Final line search alpha, max atom move = 1 1.09526e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3572 | 2.3572 | 2.3572 | 0.0 | 82.20 Neigh | 0.13554 | 0.13554 | 0.13554 | 0.0 | 4.73 Comm | 0.083557 | 0.083557 | 0.083557 | 0.0 | 2.91 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.05 Other | | 0.2897 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354106 -127.8275 -127.8275 -182.39104 -14.306207 2.5814991 -535.44842 -127.8275 0 354200 -127.83529 -127.83529 -5.6260563 -2.9078885 0.57847718 -14.548758 -127.83529 0 354300 -127.8354 -127.8354 0.88309374 0.52725795 2.3198188 -0.19779548 -127.8354 0 354400 -127.8354 -127.8354 -0.90347048 0.19457937 -0.74986253 -2.1551283 -127.8354 0 354500 -127.83541 -127.83541 -0.084575459 -0.1311587 0.0037464026 -0.12631408 -127.83541 0 354600 -127.83541 -127.83541 -0.1793984 0.088313271 -0.35177825 -0.2747302 -127.83541 0 354700 -127.83541 -127.83541 -0.024635589 -0.038871747 -0.028451014 -0.0065840071 -127.83541 0 354800 -127.83541 -127.83541 -0.029439025 -0.032466323 0.0081835801 -0.064034332 -127.83541 0 354900 -127.83541 -127.83541 0.0086435119 -0.00096703432 0.00034330174 0.026554268 -127.83541 0 355000 -127.83541 -127.83541 0.0040556678 0.029964742 0.0042502856 -0.022048024 -127.83541 0 355100 -127.83541 -127.83541 0.0070767538 0.0082687905 0.007127586 0.0058338851 -127.83541 0 355200 -127.83541 -127.83541 -0.0011168774 -0.00080764889 -0.0012267875 -0.0013161959 -127.83541 0 355300 -127.83541 -127.83541 -0.00014476023 -0.00021003086 3.5487376e-05 -0.00025973721 -127.83541 0 355400 -127.83541 -127.83541 -1.4449022e-07 -2.593559e-07 1.234765e-07 -2.9759124e-07 -127.83541 0 355500 -127.83541 -127.83541 2.2144217e-09 9.7469604e-09 -1.3846747e-08 1.0743052e-08 -127.83541 0 355552 -127.83541 -127.83541 -4.633259e-09 -6.5391516e-09 -7.7852905e-09 4.2466519e-10 -127.83541 0 Loop time of 3.73738 on 1 procs for 1446 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 = -127.82749717 -127.835405823 -127.835405823 Force two-norm initial, final = 1.13281 2.62595e-11 Force max component initial, final = 1.10172 1.60117e-11 Final line search alpha, max atom move = 1 1.60117e-11 Iterations, force evaluations = 1446 2892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9774 | 2.9774 | 2.9774 | 0.0 | 79.67 Neigh | 0.16603 | 0.16603 | 0.16603 | 0.0 | 4.44 Comm | 0.24566 | 0.24566 | 0.24566 | 0.0 | 6.57 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.05 Other | | 0.3462 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 Neighbor list builds = 142 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355552 -127.89689 -127.89689 -148.39746 -37.447398 22.0477 -429.79269 -127.89689 0 355600 -127.90175 -127.90175 -5.2546976 -16.134626 11.248772 -10.878238 -127.90175 0 355700 -127.90198 -127.90198 8.2047909 -1.3948187 0.99781942 25.011372 -127.90198 0 355800 -127.90199 -127.90199 0.18406781 0.18744905 0.78047252 -0.41571814 -127.90199 0 355900 -127.90199 -127.90199 -0.40723046 -0.45008701 -0.22811165 -0.54349272 -127.90199 0 356000 -127.90199 -127.90199 0.075954047 0.0030070156 0.087966515 0.13688861 -127.90199 0 356100 -127.90199 -127.90199 0.0038029275 0.0063139421 0.011071176 -0.0059763355 -127.90199 0 356200 -127.90199 -127.90199 -0.021292521 -0.029021744 -0.019203395 -0.015652423 -127.90199 0 356300 -127.90199 -127.90199 0.00077911617 0.0033277182 0.003012475 -0.0040028447 -127.90199 0 356400 -127.90199 -127.90199 -4.3165335e-05 0.00014049722 -0.00033981304 6.9819808e-05 -127.90199 0 356500 -127.90199 -127.90199 -3.766199e-07 -1.1347522e-06 1.3599458e-06 -1.3550532e-06 -127.90199 0 356600 -127.90199 -127.90199 -1.8092423e-08 1.1033008e-08 -6.0885594e-08 -4.4246835e-09 -127.90199 0 356700 -127.90199 -127.90199 -3.202057e-10 -2.1626494e-09 -6.3711671e-09 7.5731994e-09 -127.90199 0 356747 -127.90199 -127.90199 -4.1333469e-10 -4.062938e-10 -9.8026209e-10 1.4655182e-10 -127.90199 0 Loop time of 3.30042 on 1 procs for 1195 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 = -127.896892244 -127.901989437 -127.901989437 Force two-norm initial, final = 0.913746 3.13934e-12 Force max component initial, final = 0.883909 2.01525e-12 Final line search alpha, max atom move = 1 2.01525e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5547 | 2.5547 | 2.5547 | 0.0 | 77.40 Neigh | 0.26356 | 0.26356 | 0.26356 | 0.0 | 7.99 Comm | 0.15168 | 0.15168 | 0.15168 | 0.0 | 4.60 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.04 Other | | 0.3287 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356747 -127.93978 -127.93978 -90.614878 -59.994178 44.304846 -256.1553 -127.93978 0 356800 -127.94149 -127.94149 -6.0916105 -4.2646277 -9.7804804 -4.2297235 -127.94149 0 356900 -127.94156 -127.94156 -0.73700886 -1.2806468 -1.3157849 0.38540516 -127.94156 0 357000 -127.94156 -127.94156 0.43129377 0.62152084 0.7270565 -0.054696033 -127.94156 0 357100 -127.94156 -127.94156 0.16896102 0.24467898 0.57460052 -0.31239644 -127.94156 0 357200 -127.94156 -127.94156 0.091712639 0.22261614 -0.090615406 0.14313719 -127.94156 0 357300 -127.94156 -127.94156 0.0077365029 0.0084037375 -0.018883918 0.033689689 -127.94156 0 357400 -127.94156 -127.94156 0.0070857976 0.0022512393 0.0056170704 0.013389083 -127.94156 0 357500 -127.94156 -127.94156 0.00026289665 0.00024321718 0.0002393469 0.00030612587 -127.94156 0 357600 -127.94156 -127.94156 1.7554144e-08 8.0958884e-07 -6.3266748e-07 -1.2425892e-07 -127.94156 0 357696 -127.94156 -127.94156 5.414843e-08 -1.2625778e-09 1.0982811e-07 5.3879763e-08 -127.94156 0 Loop time of 2.21803 on 1 procs for 949 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 = -127.939780881 -127.941562883 -127.941562883 Force two-norm initial, final = 0.563535 2.52477e-10 Force max component initial, final = 0.526617 2.25729e-10 Final line search alpha, max atom move = 1 2.25729e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7649 | 1.7649 | 1.7649 | 0.0 | 79.57 Neigh | 0.14665 | 0.14665 | 0.14665 | 0.0 | 6.61 Comm | 0.08443 | 0.08443 | 0.08443 | 0.0 | 3.81 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.05 Other | | 0.2206 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51857 ave 51857 max 51857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51857 Ave neighs/atom = 447.043 Neighbor list builds = 128 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357696 -127.94766 -127.94766 -18.823783 -83.224304 67.516321 -40.763364 -127.94766 0 357700 -127.94769 -127.94769 33.754647 22.475423 35.376579 43.411938 -127.94769 0 357800 -127.94772 -127.94772 1.1362779 0.83364793 0.28592256 2.2892632 -127.94772 0 357900 -127.94772 -127.94772 0.21681611 0.19817437 0.13043419 0.32183977 -127.94772 0 358000 -127.94772 -127.94772 0.16853289 0.1995505 -0.040962754 0.34701093 -127.94772 0 358100 -127.94772 -127.94772 -0.0027406078 -0.0028128524 -0.0094266151 0.0040176441 -127.94772 0 358200 -127.94772 -127.94772 -0.00060259164 0.0060582593 -0.0045947447 -0.0032712895 -127.94772 0 358300 -127.94772 -127.94772 -0.00016731772 -4.3400745e-05 -0.00010264052 -0.0003559119 -127.94772 0 358400 -127.94772 -127.94772 -1.1375166e-07 5.342827e-07 4.533065e-06 -5.4086027e-06 -127.94772 0 358490 -127.94772 -127.94772 -5.8860375e-10 -1.9241891e-09 -1.6220247e-10 3.2058029e-10 -127.94772 0 Loop time of 1.95071 on 1 procs for 794 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 = -127.947663698 -127.947720151 -127.947720151 Force two-norm initial, final = 0.236479 7.46812e-12 Force max component initial, final = 0.171061 3.95532e-12 Final line search alpha, max atom move = 1 3.95532e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6241 | 1.6241 | 1.6241 | 0.0 | 83.26 Neigh | 0.041274 | 0.041274 | 0.041274 | 0.0 | 2.12 Comm | 0.079159 | 0.079159 | 0.079159 | 0.0 | 4.06 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.04 Other | | 0.2052 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51875 ave 51875 max 51875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51875 Ave neighs/atom = 447.198 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 : 358490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358490 -127.92204 -127.92204 59.55514 -89.112962 88.660342 179.11804 -127.92204 0 358500 -127.92262 -127.92262 -50.476765 -96.076822 -44.574902 -10.77857 -127.92262 0 358600 -127.92285 -127.92285 2.027615 0.81613523 2.8931844 2.3735254 -127.92285 0 358700 -127.92286 -127.92286 0.03194496 0.38924579 -0.52623003 0.23281912 -127.92286 0 358800 -127.92286 -127.92286 -0.15680709 -0.2502492 -0.013030667 -0.2071414 -127.92286 0 358900 -127.92286 -127.92286 -0.013581256 0.012880444 -0.025744306 -0.027879906 -127.92286 0 359000 -127.92286 -127.92286 -0.015110998 -0.0202405 -0.030438675 0.0053461796 -127.92286 0 359100 -127.92286 -127.92286 -0.013955839 0.0092776082 -0.026988561 -0.024156565 -127.92286 0 359200 -127.92286 -127.92286 -0.0019055129 -0.0062145091 -0.0073326245 0.0078305951 -127.92286 0 359300 -127.92286 -127.92286 1.0171401e-07 4.4130005e-06 2.8446425e-06 -6.952501e-06 -127.92286 0 359400 -127.92286 -127.92286 3.5445025e-07 5.5313254e-07 1.1158987e-07 3.9862834e-07 -127.92286 0 359411 -127.92286 -127.92286 2.271444e-07 1.8951954e-07 2.490003e-07 2.4291337e-07 -127.92286 0 Loop time of 1.75557 on 1 procs for 921 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 = -127.92204357 -127.922858756 -127.922858756 Force two-norm initial, final = 0.458731 8.15133e-10 Force max component initial, final = 0.368149 5.11781e-10 Final line search alpha, max atom move = 1 5.11781e-10 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3129 | 1.3129 | 1.3129 | 0.0 | 74.78 Neigh | 0.20838 | 0.20838 | 0.20838 | 0.0 | 11.87 Comm | 0.050601 | 0.050601 | 0.050601 | 0.0 | 2.88 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.05 Other | | 0.1826 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359411 -127.8736 -127.8736 114.5622 -95.343062 99.668788 339.36088 -127.8736 0 359500 -127.87633 -127.87633 -1.0733043 -0.60652382 -6.0527838 3.4393947 -127.87633 0 359600 -127.87636 -127.87636 -0.18474442 -0.079247454 -0.51137544 0.036389641 -127.87636 0 359700 -127.87636 -127.87636 0.067796364 -0.033609049 -0.11918647 0.35618461 -127.87636 0 359800 -127.87636 -127.87636 -0.0026063421 0.0097173087 -0.0065607086 -0.010975626 -127.87636 0 359900 -127.87636 -127.87636 0.00017235054 -0.00019607892 0.0003981436 0.00031498694 -127.87636 0 360000 -127.87636 -127.87636 8.9140778e-05 0.00027505727 -0.00020551506 0.00019788012 -127.87636 0 360096 -127.87636 -127.87636 2.7495345e-06 2.834241e-06 2.7711078e-06 2.6432547e-06 -127.87636 0 Loop time of 1.24922 on 1 procs for 685 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 = -127.873595546 -127.876358203 -127.876358203 Force two-norm initial, final = 0.772309 1.37429e-08 Force max component initial, final = 0.697591 5.82861e-09 Final line search alpha, max atom move = 1 5.82861e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94605 | 0.94605 | 0.94605 | 0.0 | 75.73 Neigh | 0.13659 | 0.13659 | 0.13659 | 0.0 | 10.93 Comm | 0.040797 | 0.040797 | 0.040797 | 0.0 | 3.27 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.06 Other | | 0.1249 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51803 ave 51803 max 51803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51803 Ave neighs/atom = 446.578 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 : 360096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360096 -127.82746 -127.82746 119.10706 25.250407 -6.5370668 338.60784 -127.82746 0 360100 -127.82792 -127.82792 -188.30046 -339.38908 -333.52014 108.00785 -127.82792 0 360200 -127.83012 -127.83012 -8.5634117 -27.812367 7.7519274 -5.6297956 -127.83012 0 360300 -127.83013 -127.83013 0.14893912 0.0024942792 -0.14590936 0.59023244 -127.83013 0 360400 -127.83013 -127.83013 -0.71096403 -1.2735973 -0.65688467 -0.20241012 -127.83013 0 360500 -127.83013 -127.83013 -0.038769263 -0.073843519 -0.049083732 0.0066194624 -127.83013 0 360600 -127.83013 -127.83013 -0.01186642 -0.039848963 0.034080754 -0.029831052 -127.83013 0 360700 -127.83013 -127.83013 -0.01657063 0.017059421 -0.061414186 -0.0053571249 -127.83013 0 360800 -127.83013 -127.83013 -0.00034503481 0.02960187 -0.048996703 0.018359728 -127.83013 0 360900 -127.83013 -127.83013 3.285236e-05 0.0001676406 0.0001846166 -0.00025370011 -127.83013 0 361000 -127.83013 -127.83013 2.920434e-07 -4.140755e-06 5.890888e-06 -8.7400284e-07 -127.83013 0 361100 -127.83013 -127.83013 -2.2868176e-08 3.6135895e-08 2.5986918e-08 -1.3072734e-07 -127.83013 0 361200 -127.83013 -127.83013 -1.5460677e-08 -5.4820893e-09 -2.3710464e-08 -1.7189478e-08 -127.83013 0 361218 -127.83013 -127.83013 6.3459551e-11 -1.139147e-10 4.0439207e-10 -1.0009872e-10 -127.83013 0 Loop time of 1.84375 on 1 procs for 1122 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 = -127.827462599 -127.830127035 -127.830127035 Force two-norm initial, final = 0.718434 3.59652e-12 Force max component initial, final = 0.696214 9.36079e-13 Final line search alpha, max atom move = 1 9.36079e-13 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5209 | 1.5209 | 1.5209 | 0.0 | 82.49 Neigh | 0.071608 | 0.071608 | 0.071608 | 0.0 | 3.88 Comm | 0.074799 | 0.074799 | 0.074799 | 0.0 | 4.06 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.06 Other | | 0.175 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 361218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361218 -127.76388 -127.76388 159.62663 -77.643321 86.086804 470.4364 -127.76388 0 361300 -127.76869 -127.76869 -4.0129163 48.813387 -120.15956 59.30742 -127.76869 0 361400 -127.76882 -127.76882 -0.45559398 -1.0258328 0.6588349 -0.99978403 -127.76882 0 361500 -127.76882 -127.76882 -0.61983394 0.13253338 -0.60740001 -1.3846352 -127.76882 0 361600 -127.76882 -127.76882 0.083183719 0.14834479 0.09782183 0.0033845321 -127.76882 0 361695 -127.76882 -127.76882 0.0022411319 0.0020322173 -0.0027155648 0.0074067431 -127.76882 0 Loop time of 0.809656 on 1 procs for 477 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 = -127.763877732 -127.768817111 -127.768817111 Force two-norm initial, final = 1.02331 1.67812e-05 Force max component initial, final = 0.967518 1.5232e-05 Final line search alpha, max atom move = 1 1.5232e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62561 | 0.62561 | 0.62561 | 0.0 | 77.27 Neigh | 0.084457 | 0.084457 | 0.084457 | 0.0 | 10.43 Comm | 0.028543 | 0.028543 | 0.028543 | 0.0 | 3.53 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.06 Other | | 0.07044 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51785 ave 51785 max 51785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51785 Ave neighs/atom = 446.422 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 : 361695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361695 -127.70329 -127.70329 160.67464 -70.311223 77.966501 474.36864 -127.70329 0 361700 -127.70611 -127.70611 -494.0039 -593.02749 -465.79976 -423.18444 -127.70611 0 361800 -127.70818 -127.70818 -33.091414 -21.754362 -52.130944 -25.388935 -127.70818 0 361900 -127.70822 -127.70822 1.3989375 0.62543647 1.4443444 2.1270317 -127.70822 0 362000 -127.70822 -127.70822 -0.1004405 -0.58428052 1.1620908 -0.87913178 -127.70822 0 362100 -127.70822 -127.70822 0.0062593689 -0.014896785 0.016728565 0.016946326 -127.70822 0 362200 -127.70822 -127.70822 0.0024489729 -0.0006086673 -0.0048084416 0.012764028 -127.70822 0 362300 -127.70822 -127.70822 0.003308736 0.01328715 0.0035441193 -0.0069050618 -127.70822 0 362400 -127.70822 -127.70822 -9.1821614e-05 -7.0884443e-05 -9.9487391e-05 -0.00010509301 -127.70822 0 362500 -127.70822 -127.70822 -1.3943993e-07 -1.3341195e-07 -1.3443621e-07 -1.5047164e-07 -127.70822 0 362542 -127.70822 -127.70822 -6.204396e-08 -1.8830049e-07 -1.3558024e-07 1.3774885e-07 -127.70822 0 Loop time of 1.81786 on 1 procs for 847 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 = -127.703289697 -127.70821814 -127.70821814 Force two-norm initial, final = 1.02602 5.76058e-10 Force max component initial, final = 0.975941 3.87583e-10 Final line search alpha, max atom move = 1 3.87583e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4242 | 1.4242 | 1.4242 | 0.0 | 78.34 Neigh | 0.13388 | 0.13388 | 0.13388 | 0.0 | 7.36 Comm | 0.061036 | 0.061036 | 0.061036 | 0.0 | 3.36 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.05 Other | | 0.1976 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51793 ave 51793 max 51793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51793 Ave neighs/atom = 446.491 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 : 362542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362542 -127.64924 -127.64924 144.95043 -64.103157 66.721308 432.23315 -127.64924 0 362600 -127.6532 -127.6532 -8.1955791 -2.0010256 -14.053479 -8.5322325 -127.6532 0 362700 -127.6533 -127.6533 -1.7368372 -1.1648064 -0.45296414 -3.592741 -127.6533 0 362800 -127.65331 -127.65331 0.31418154 0.78807093 -0.076709551 0.23118324 -127.65331 0 362900 -127.65331 -127.65331 0.0001322906 0.010800561 -0.0025557707 -0.0078479187 -127.65331 0 363000 -127.65331 -127.65331 0.06583583 0.15258449 -0.037243966 0.082166965 -127.65331 0 363100 -127.65331 -127.65331 4.8740058e-05 0.0010196474 -0.0010261043 0.00015267703 -127.65331 0 363200 -127.65331 -127.65331 -7.7413208e-05 -0.00016129717 -9.488515e-06 -6.1453943e-05 -127.65331 0 363300 -127.65331 -127.65331 1.0338693e-07 -1.7557286e-07 4.2111902e-07 6.4614631e-08 -127.65331 0 363400 -127.65331 -127.65331 -2.0371273e-10 3.4816722e-10 -1.6128996e-09 6.5359423e-10 -127.65331 0 363411 -127.65331 -127.65331 -9.7877915e-12 -1.2160763e-09 -1.1200692e-10 1.2987198e-09 -127.65331 0 Loop time of 1.62801 on 1 procs for 869 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 = -127.649238091 -127.653309692 -127.653309692 Force two-norm initial, final = 0.933607 5.31516e-12 Force max component initial, final = 0.889575 2.67279e-12 Final line search alpha, max atom move = 1 2.67279e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3189 | 1.3189 | 1.3189 | 0.0 | 81.01 Neigh | 0.0925 | 0.0925 | 0.0925 | 0.0 | 5.68 Comm | 0.053563 | 0.053563 | 0.053563 | 0.0 | 3.29 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.08 Other | | 0.1616 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51785 ave 51785 max 51785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51785 Ave neighs/atom = 446.422 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 : 363411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363411 -127.60374 -127.60374 125.04441 -49.654119 55.246444 369.54091 -127.60374 0 363500 -127.60667 -127.60667 0.41735083 0.9464464 1.8562653 -1.5506592 -127.60667 0 363600 -127.60671 -127.60671 0.1879579 0.0027868832 0.4068642 0.15422263 -127.60671 0 363700 -127.60671 -127.60671 -0.19157774 -0.19845701 -0.2841989 -0.092077296 -127.60671 0 363800 -127.60671 -127.60671 -0.00031754274 0.00064173506 -0.0023111395 0.00071677618 -127.60671 0 363900 -127.60671 -127.60671 -9.5969418e-06 0.0001092812 -0.00022339906 8.5327036e-05 -127.60671 0 364000 -127.60671 -127.60671 -1.233857e-07 -1.0350234e-06 -4.3804317e-07 1.1029095e-06 -127.60671 0 364100 -127.60671 -127.60671 1.0644098e-08 -2.721337e-08 8.5191579e-09 5.0626507e-08 -127.60671 0 364147 -127.60671 -127.60671 -1.055015e-10 -1.3611214e-10 4.467635e-11 -2.2506871e-10 -127.60671 0 Loop time of 1.40641 on 1 procs for 736 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 = -127.60374022 -127.6067137 -127.6067137 Force two-norm initial, final = 0.796066 4.67121e-12 Force max component initial, final = 0.760801 1.26956e-12 Final line search alpha, max atom move = 1 1.26956e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0997 | 1.0997 | 1.0997 | 0.0 | 78.19 Neigh | 0.094837 | 0.094837 | 0.094837 | 0.0 | 6.74 Comm | 0.063845 | 0.063845 | 0.063845 | 0.0 | 4.54 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.05 Other | | 0.1471 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51761 ave 51761 max 51761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51761 Ave neighs/atom = 446.216 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 : 364147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364147 -127.56789 -127.56789 97.688886 -41.689637 41.990422 292.76587 -127.56789 0 364200 -127.56972 -127.56972 3.2787646 -1.3036899 7.0116562 4.1283276 -127.56972 0 364300 -127.56977 -127.56977 1.1721322 1.216019 -0.19678419 2.4971619 -127.56977 0 364400 -127.56977 -127.56977 0.41897649 1.1479643 -0.35472537 0.46369049 -127.56977 0 364500 -127.56977 -127.56977 -0.021318136 0.082516368 0.45944358 -0.60591435 -127.56977 0 364600 -127.56977 -127.56977 0.011888628 -0.0063790873 0.040253393 0.0017915788 -127.56977 0 364700 -127.56977 -127.56977 0.022089095 0.030644388 -0.0049246253 0.040547522 -127.56977 0 364800 -127.56977 -127.56977 0.012575686 0.0078807681 0.016959241 0.012887049 -127.56977 0 364835 -127.56977 -127.56977 -0.00023915786 -0.0042144714 -0.00012505417 0.003622052 -127.56977 0 Loop time of 1.17462 on 1 procs for 688 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 = -127.567888708 -127.569770732 -127.569770732 Force two-norm initial, final = 0.630784 1.1912e-05 Force max component initial, final = 0.602916 8.68159e-06 Final line search alpha, max atom move = 1 8.68159e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9103 | 0.9103 | 0.9103 | 0.0 | 77.50 Neigh | 0.1006 | 0.1006 | 0.1006 | 0.0 | 8.56 Comm | 0.044288 | 0.044288 | 0.044288 | 0.0 | 3.77 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.06 Other | | 0.1185 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51745 ave 51745 max 51745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51745 Ave neighs/atom = 446.078 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 : 364835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364835 -127.54203 -127.54203 70.32613 -32.025721 30.297562 212.70655 -127.54203 0 364900 -127.54301 -127.54301 -4.5887279 1.512994 -18.041263 2.7620855 -127.54301 0 365000 -127.54302 -127.54302 0.81935672 0.35616742 1.0642926 1.0376101 -127.54302 0 365100 -127.54302 -127.54302 -0.015011182 0.037818124 0.0053270435 -0.088178713 -127.54302 0 365200 -127.54302 -127.54302 -0.080065613 0.0029684752 -0.14635503 -0.096810289 -127.54302 0 365300 -127.54302 -127.54302 0.0025129655 -0.0017169014 -0.00060719901 0.0098629969 -127.54302 0 365321 -127.54302 -127.54302 -0.00042259724 0.0022571861 -0.0015523651 -0.0019726127 -127.54302 0 Loop time of 1.20952 on 1 procs for 486 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 = -127.542028306 -127.543024924 -127.543024924 Force two-norm initial, final = 0.458554 7.16151e-06 Force max component initial, final = 0.438147 4.65044e-06 Final line search alpha, max atom move = 1 4.65044e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96941 | 0.96941 | 0.96941 | 0.0 | 80.15 Neigh | 0.077446 | 0.077446 | 0.077446 | 0.0 | 6.40 Comm | 0.033756 | 0.033756 | 0.033756 | 0.0 | 2.79 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.04 Other | | 0.1282 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 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 : 365321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365321 -127.52638 -127.52638 42.046114 -17.497521 16.995537 126.64033 -127.52638 0 365400 -127.52674 -127.52674 0.34806201 1.0967781 -0.072364142 0.019772131 -127.52674 0 365500 -127.52675 -127.52675 -0.016995241 -0.18919835 0.14727916 -0.0090665264 -127.52675 0 365600 -127.52675 -127.52675 -0.64228942 -0.46181711 -0.7148216 -0.75022956 -127.52675 0 365700 -127.52675 -127.52675 -0.00032194724 -0.0013970031 -0.0018123559 0.0022435173 -127.52675 0 365800 -127.52675 -127.52675 -6.0740095e-05 -0.00010161352 -0.00019957492 0.00011896815 -127.52675 0 365843 -127.52675 -127.52675 3.0767559e-06 1.287761e-05 2.0928819e-05 -2.4576162e-05 -127.52675 0 Loop time of 0.982974 on 1 procs for 522 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 = -127.526379943 -127.526747062 -127.526747062 Force two-norm initial, final = 0.272514 1.12999e-07 Force max component initial, final = 0.260908 5.06323e-08 Final line search alpha, max atom move = 1 5.06323e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80419 | 0.80419 | 0.80419 | 0.0 | 81.81 Neigh | 0.047745 | 0.047745 | 0.047745 | 0.0 | 4.86 Comm | 0.030677 | 0.030677 | 0.030677 | 0.0 | 3.12 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.05 Other | | 0.09971 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51746 ave 51746 max 51746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51746 Ave neighs/atom = 446.086 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 : 365843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365843 -127.52093 -127.52093 13.583669 -8.0251809 5.823698 42.952489 -127.52093 0 365900 -127.52097 -127.52097 0.44617295 0.040558056 0.82551146 0.47244934 -127.52097 0 366000 -127.52097 -127.52097 -0.14107969 -0.14964339 -0.20212711 -0.071468564 -127.52097 0 366100 -127.52097 -127.52097 0.0041300615 0.11536463 -0.021803302 -0.081171141 -127.52097 0 366200 -127.52097 -127.52097 -0.00023817842 -0.014581928 0.00028424703 0.013583146 -127.52097 0 366300 -127.52097 -127.52097 -0.0016578686 -0.0012189402 -0.0027725817 -0.00098208395 -127.52097 0 366400 -127.52097 -127.52097 -0.0011140254 -0.00029164526 -0.0023743491 -0.00067608195 -127.52097 0 366500 -127.52097 -127.52097 -6.4627929e-05 0.00053138086 -0.00037512361 -0.00035014103 -127.52097 0 366600 -127.52097 -127.52097 -5.9262741e-09 -3.8661119e-10 -1.5496588e-08 -1.8956233e-09 -127.52097 0 366700 -127.52097 -127.52097 -8.4395161e-09 1.0876328e-08 -9.4116328e-09 -2.6783243e-08 -127.52097 0 366730 -127.52097 -127.52097 -7.5725816e-10 -1.4474935e-09 1.8024981e-09 -2.6267791e-09 -127.52097 0 Loop time of 1.82936 on 1 procs for 887 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 = -127.520927604 -127.520973654 -127.520973654 Force two-norm initial, final = 0.0933042 8.8111e-12 Force max component initial, final = 0.0885013 5.41233e-12 Final line search alpha, max atom move = 1 5.41233e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4858 | 1.4858 | 1.4858 | 0.0 | 81.22 Neigh | 0.037787 | 0.037787 | 0.037787 | 0.0 | 2.07 Comm | 0.06395 | 0.06395 | 0.06395 | 0.0 | 3.50 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.05 Other | | 0.2404 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 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 : 366730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366730 -127.52566 -127.52566 -11.761333 4.7401175 -5.0206064 -35.003511 -127.52566 0 366800 -127.52568 -127.52568 0.28676675 0.46121739 1.7975779 -1.398495 -127.52568 0 366900 -127.52569 -127.52569 -0.08888128 -0.15145682 -0.15757082 0.042383792 -127.52569 0 367000 -127.52569 -127.52569 -0.041307556 -0.038366447 -0.039423612 -0.046132607 -127.52569 0 367100 -127.52569 -127.52569 0.00061342342 -0.0014594506 0.0091544858 -0.005854765 -127.52569 0 367200 -127.52569 -127.52569 -0.00075986606 -0.00038234581 -0.0010556882 -0.0008415642 -127.52569 0 367268 -127.52569 -127.52569 -3.9345851e-06 2.3167455e-05 4.4212057e-06 -3.9392416e-05 -127.52569 0 Loop time of 0.987806 on 1 procs for 538 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 = -127.525656337 -127.525685177 -127.525685177 Force two-norm initial, final = 0.0753335 9.47135e-08 Force max component initial, final = 0.0721254 8.11689e-08 Final line search alpha, max atom move = 1 8.11689e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79704 | 0.79704 | 0.79704 | 0.0 | 80.69 Neigh | 0.035628 | 0.035628 | 0.035628 | 0.0 | 3.61 Comm | 0.040389 | 0.040389 | 0.040389 | 0.0 | 4.09 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.05 Other | | 0.1141 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51773 ave 51773 max 51773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51773 Ave neighs/atom = 446.319 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 : 367268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367268 -127.54056 -127.54056 -36.838453 18.282753 -15.505264 -113.29285 -127.54056 0 367300 -127.54084 -127.54084 4.6090928 -9.5035742 17.676877 5.6539758 -127.54084 0 367400 -127.54087 -127.54087 -0.016421737 0.14774691 0.34414564 -0.54115776 -127.54087 0 367500 -127.54087 -127.54087 0.019777482 -0.011283294 0.09444689 -0.023831151 -127.54087 0 367600 -127.54087 -127.54087 0.0078130956 -0.0012144694 0.021728651 0.0029251049 -127.54087 0 367700 -127.54087 -127.54087 0.024067418 0.029649267 0.023264587 0.0192884 -127.54087 0 367800 -127.54087 -127.54087 0.001316239 0.001631584 0.00086621882 0.0014509143 -127.54087 0 367900 -127.54087 -127.54087 9.2156148e-06 8.7549066e-05 -7.9552973e-05 1.9650751e-05 -127.54087 0 367939 -127.54087 -127.54087 -6.0769907e-05 0.00035819388 -0.00030367443 -0.00023682917 -127.54087 0 Loop time of 1.12673 on 1 procs for 671 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 = -127.540562044 -127.540866039 -127.540866039 Force two-norm initial, final = 0.24451 1.1152e-06 Force max component initial, final = 0.233435 7.3796e-07 Final line search alpha, max atom move = 1 7.3796e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89737 | 0.89737 | 0.89737 | 0.0 | 79.64 Neigh | 0.072349 | 0.072349 | 0.072349 | 0.0 | 6.42 Comm | 0.057507 | 0.057507 | 0.057507 | 0.0 | 5.10 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.05 Other | | 0.09873 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51773 ave 51773 max 51773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51773 Ave neighs/atom = 446.319 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 : 367939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367939 -127.5656 -127.5656 -62.422981 27.763855 -26.023775 -189.00902 -127.5656 0 368000 -127.56645 -127.56645 -0.96270003 -1.3318501 -1.6193148 0.063064893 -127.56645 0 368100 -127.56646 -127.56646 0.28047062 0.22594429 0.49138616 0.1240814 -127.56646 0 368200 -127.56646 -127.56646 0.68992976 1.0185763 0.57585666 0.47535634 -127.56646 0 368300 -127.56646 -127.56646 -1.8554137 0.84000059 -4.8623336 -1.5439079 -127.56646 0 368400 -127.56646 -127.56646 0.038503039 0.034010278 0.059288295 0.022210545 -127.56646 0 368500 -127.56646 -127.56646 0.043550914 0.065956691 0.0314133 0.033282751 -127.56646 0 368600 -127.56646 -127.56646 -0.0066353516 -0.0086553589 -0.0017172475 -0.0095334484 -127.56646 0 368700 -127.56646 -127.56646 -6.2950971e-05 0.00015485199 -0.0002764616 -6.7243307e-05 -127.56646 0 368800 -127.56646 -127.56646 -1.2633294e-08 -1.5205418e-07 -1.0308199e-07 2.1723629e-07 -127.56646 0 368853 -127.56646 -127.56646 3.7748673e-09 3.8625043e-09 8.6599416e-10 6.5961036e-09 -127.56646 0 Loop time of 1.5439 on 1 procs for 914 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 = -127.565603901 -127.566463747 -127.566463747 Force two-norm initial, final = 0.407087 1.69635e-11 Force max component initial, final = 0.389407 1.35898e-11 Final line search alpha, max atom move = 1 1.35898e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.258 | 1.258 | 1.258 | 0.0 | 81.48 Neigh | 0.082873 | 0.082873 | 0.082873 | 0.0 | 5.37 Comm | 0.049536 | 0.049536 | 0.049536 | 0.0 | 3.21 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.06 Other | | 0.1524 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 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 : 368853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368853 -127.60064 -127.60064 -86.115092 35.067421 -35.320766 -258.09193 -127.60064 0 368900 -127.60219 -127.60219 0.87005036 1.9219516 18.465632 -17.777432 -127.60219 0 369000 -127.60229 -127.60229 0.1988232 0.2270885 0.4114744 -0.042093317 -127.60229 0 369100 -127.6023 -127.6023 -0.13435583 -0.18620952 -0.15394788 -0.062910093 -127.6023 0 369200 -127.6023 -127.6023 -0.070333064 -0.040385896 -0.11900749 -0.051605808 -127.6023 0 369300 -127.6023 -127.6023 0.00043646516 -0.0024627176 0.0014081787 0.0023639344 -127.6023 0 369400 -127.6023 -127.6023 3.3680015e-06 -5.7163694e-05 4.8778794e-05 1.8488904e-05 -127.6023 0 369500 -127.6023 -127.6023 -1.141209e-07 -6.7779177e-08 -1.6598175e-07 -1.0860176e-07 -127.6023 0 369598 -127.6023 -127.6023 -6.9722732e-09 9.32224e-09 -1.208011e-08 -1.815895e-08 -127.6023 0 Loop time of 1.46258 on 1 procs for 745 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 = -127.600644185 -127.602296405 -127.602296405 Force two-norm initial, final = 0.555217 4.91957e-11 Force max component initial, final = 0.531648 3.74064e-11 Final line search alpha, max atom move = 1 3.74064e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 77.90 Neigh | 0.13013 | 0.13013 | 0.13013 | 0.0 | 8.90 Comm | 0.057568 | 0.057568 | 0.057568 | 0.0 | 3.94 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.1346 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369598 -127.64528 -127.64528 -106.66265 45.079594 -44.061448 -321.0061 -127.64528 0 369600 -127.64542 -127.64542 -37.69768 -55.578155 -50.354511 -7.1603737 -127.64542 0 369700 -127.64786 -127.64786 14.929502 9.9792336 23.524784 11.284488 -127.64786 0 369800 -127.64789 -127.64789 -0.098406006 -0.25274099 -0.17945849 0.13698145 -127.64789 0 369900 -127.64789 -127.64789 0.061186044 0.29976394 0.080854298 -0.19706011 -127.64789 0 370000 -127.64789 -127.64789 -1.1021911e-05 0.0014378871 -0.0041924881 0.0027215352 -127.64789 0 370100 -127.64789 -127.64789 3.7485077e-05 3.8698943e-05 3.687327e-05 3.6883017e-05 -127.64789 0 370200 -127.64789 -127.64789 2.3280395e-07 3.7838151e-07 1.0944917e-07 2.1058116e-07 -127.64789 0 370257 -127.64789 -127.64789 -5.0133573e-08 -2.5219735e-08 -1.2521507e-07 3.4087507e-11 -127.64789 0 Loop time of 1.29159 on 1 procs for 659 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 = -127.645279029 -127.647888566 -127.647888566 Force two-norm initial, final = 0.691043 2.6351e-10 Force max component initial, final = 0.661094 2.57809e-10 Final line search alpha, max atom move = 1 2.57809e-10 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94881 | 0.94881 | 0.94881 | 0.0 | 73.46 Neigh | 0.16747 | 0.16747 | 0.16747 | 0.0 | 12.97 Comm | 0.059887 | 0.059887 | 0.059887 | 0.0 | 4.64 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.06 Other | | 0.1145 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 120 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 : 370257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370257 -127.69841 -127.69841 -125.53727 54.40061 -56.262466 -374.74995 -127.69841 0 370300 -127.70177 -127.70177 -29.733741 20.382287 11.578894 -121.1624 -127.70177 0 370400 -127.70201 -127.70201 3.8926146 -2.6654716 15.117349 -0.77403336 -127.70201 0 370500 -127.70202 -127.70202 -0.23836426 -0.19050765 -0.24997114 -0.274614 -127.70202 0 370600 -127.70202 -127.70202 0.2527605 0.41843409 0.33870363 0.001143798 -127.70202 0 370700 -127.70202 -127.70202 -0.20843989 -0.35873735 0.060753223 -0.32733555 -127.70202 0 370800 -127.70202 -127.70202 -0.053978184 0.0014278574 -0.11112147 -0.052240938 -127.70202 0 370900 -127.70202 -127.70202 -0.011434473 -0.020433931 -0.024016507 0.010147018 -127.70202 0 371000 -127.70202 -127.70202 0.0060388796 -0.053832916 -0.017425961 0.089375516 -127.70202 0 371100 -127.70202 -127.70202 -0.00084001452 -0.00086332317 -0.00050516254 -0.0011515579 -127.70202 0 371200 -127.70202 -127.70202 -0.00029947064 -0.00036333745 -0.00023567296 -0.0002994015 -127.70202 0 371300 -127.70202 -127.70202 -1.9124097e-06 -2.9749045e-06 -2.0774348e-06 -6.8488983e-07 -127.70202 0 371400 -127.70202 -127.70202 -4.4580721e-09 3.7497735e-08 -5.5579144e-08 4.7071925e-09 -127.70202 0 371500 -127.70202 -127.70202 5.0101185e-09 4.1032735e-09 1.5572843e-08 -4.6457605e-09 -127.70202 0 371600 -127.70202 -127.70202 -1.6956528e-10 1.6683425e-10 3.7660911e-09 -4.4416211e-09 -127.70202 0 371609 -127.70202 -127.70202 -7.0919504e-10 -2.5653839e-10 -8.9274267e-10 -9.7830406e-10 -127.70202 0 Loop time of 3.72155 on 1 procs for 1352 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.69840767 -127.702018248 -127.702018248 Force two-norm initial, final = 0.808488 5.10294e-12 Force max component initial, final = 0.771559 2.01426e-12 Final line search alpha, max atom move = 1 2.01426e-12 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0195 | 3.0195 | 3.0195 | 0.0 | 81.13 Neigh | 0.18398 | 0.18398 | 0.18398 | 0.0 | 4.94 Comm | 0.11232 | 0.11232 | 0.11232 | 0.0 | 3.02 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Modify | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 0.04 Other | | 0.4038 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51871 ave 51871 max 51871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51871 Ave neighs/atom = 447.164 Neighbor list builds = 164 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371609 -127.75784 -127.75784 -140.82191 58.954365 -66.274172 -415.14594 -127.75784 0 371700 -127.76219 -127.76219 -2.9783191 -2.4985549 -1.938702 -4.4977005 -127.76219 0 371800 -127.76225 -127.76225 0.17837111 -0.45096175 1.4544481 -0.46837303 -127.76225 0 371900 -127.76225 -127.76225 -0.007132686 -0.30807198 0.24521255 0.041461373 -127.76225 0 372000 -127.76225 -127.76225 -0.12081818 -0.13114371 -0.019929199 -0.21138164 -127.76225 0 372100 -127.76225 -127.76225 0.0026962978 -0.00088368633 -0.0091099888 0.018082568 -127.76225 0 372200 -127.76225 -127.76225 0.0095007047 -0.062059449 0.070989709 0.019571855 -127.76225 0 372300 -127.76225 -127.76225 -0.004664469 0.015704261 -0.013544505 -0.016153162 -127.76225 0 372400 -127.76225 -127.76225 9.210605e-05 0.0015782504 -0.0013014029 -5.2938969e-07 -127.76225 0 372500 -127.76225 -127.76225 -7.8095048e-07 1.2713141e-05 -1.1037621e-05 -4.0183713e-06 -127.76225 0 372600 -127.76225 -127.76225 -1.189728e-05 -8.6969835e-06 -1.5477462e-05 -1.1517394e-05 -127.76225 0 372700 -127.76225 -127.76225 2.3868609e-07 1.7789598e-07 1.7536428e-07 3.62798e-07 -127.76225 0 372734 -127.76225 -127.76225 2.2293508e-08 2.1087236e-08 2.126003e-08 2.4533258e-08 -127.76225 0 Loop time of 2.78541 on 1 procs for 1125 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 = -127.757838253 -127.762251158 -127.762251158 Force two-norm initial, final = 0.895887 1.12549e-10 Force max component initial, final = 0.854448 5.04965e-11 Final line search alpha, max atom move = 1 5.04965e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0486 | 2.0486 | 2.0486 | 0.0 | 73.55 Neigh | 0.20266 | 0.20266 | 0.20266 | 0.0 | 7.28 Comm | 0.18451 | 0.18451 | 0.18451 | 0.0 | 6.62 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.04 Other | | 0.3482 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51936 ave 51936 max 51936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51936 Ave neighs/atom = 447.724 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372734 -127.81945 -127.81945 -139.50153 66.055712 -72.842884 -411.71741 -127.81945 0 372800 -127.82385 -127.82385 12.517355 7.7801198 44.267661 -14.495715 -127.82385 0 372900 -127.82397 -127.82397 0.10573505 -1.6032191 0.85922892 1.0611954 -127.82397 0 373000 -127.82397 -127.82397 0.28303983 0.28297697 0.28803584 0.27810668 -127.82397 0 373100 -127.82398 -127.82398 0.0061072856 0.013822428 0.016603482 -0.012104053 -127.82398 0 373200 -127.82398 -127.82398 2.8225145e-06 -0.00033042137 -4.7046242e-05 0.00038593516 -127.82398 0 373300 -127.82398 -127.82398 -1.3972265e-06 -2.792621e-05 -7.4427676e-06 3.1177298e-05 -127.82398 0 373400 -127.82398 -127.82398 -1.1033699e-06 6.9424001e-07 -3.9408504e-06 -6.3499406e-08 -127.82398 0 373419 -127.82398 -127.82398 3.6720487e-07 4.2894642e-07 1.5087357e-07 5.2179463e-07 -127.82398 0 Loop time of 2.24441 on 1 procs for 685 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 = -127.819452939 -127.823975249 -127.823975249 Force two-norm initial, final = 0.893909 1.58424e-09 Force max component initial, final = 0.847087 1.07363e-09 Final line search alpha, max atom move = 1 1.07363e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6749 | 1.6749 | 1.6749 | 0.0 | 74.63 Neigh | 0.28042 | 0.28042 | 0.28042 | 0.0 | 12.49 Comm | 0.060164 | 0.060164 | 0.060164 | 0.0 | 2.68 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.03 Other | | 0.228 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 134 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 : 373419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373419 -127.87591 -127.87591 -125.11983 69.436183 -75.931695 -368.86398 -127.87591 0 373500 -127.87954 -127.87954 9.7454024 1.782092 14.945261 12.508854 -127.87954 0 373600 -127.8796 -127.8796 -0.55643203 -0.43337187 -0.63473331 -0.60119091 -127.8796 0 373700 -127.8796 -127.8796 0.098609716 -0.28998261 0.34642342 0.23938834 -127.8796 0 373800 -127.8796 -127.8796 -0.011216233 -0.6297943 2.0887929 -1.4926473 -127.8796 0 373900 -127.8796 -127.8796 -0.0044209373 0.0035594128 -0.0022745206 -0.014547704 -127.8796 0 374000 -127.8796 -127.8796 0.00053205117 0.00042533445 0.00049827519 0.00067254388 -127.8796 0 374100 -127.8796 -127.8796 1.8815547e-06 -5.5119091e-05 2.2767055e-05 3.7996701e-05 -127.8796 0 374196 -127.8796 -127.8796 -3.0027641e-11 -3.7149103e-10 2.6843137e-10 1.2976737e-11 -127.8796 0 Loop time of 2.55131 on 1 procs for 777 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 = -127.875910091 -127.879603688 -127.879603688 Force two-norm initial, final = 0.808456 9.44873e-12 Force max component initial, final = 0.758654 2.04242e-12 Final line search alpha, max atom move = 1 2.04242e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0337 | 2.0337 | 2.0337 | 0.0 | 79.71 Neigh | 0.23777 | 0.23777 | 0.23777 | 0.0 | 9.32 Comm | 0.07328 | 0.07328 | 0.07328 | 0.0 | 2.87 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.03 Other | | 0.2055 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374196 -127.91693 -127.91693 -90.113914 68.639524 -74.711825 -264.26944 -127.91693 0 374200 -127.9176 -127.9176 -52.470946 73.417964 151.62936 -382.46016 -127.9176 0 374300 -127.91878 -127.91878 -1.6082454 1.2552139 -4.9780333 -1.1019168 -127.91878 0 374400 -127.9188 -127.9188 0.043945356 0.11416326 -0.39959891 0.41727173 -127.9188 0 374500 -127.9188 -127.9188 0.035579859 0.047441404 0.011732513 0.047565659 -127.9188 0 374600 -127.9188 -127.9188 -0.00015763578 -0.0068509962 0.0025983006 0.0037797882 -127.9188 0 374700 -127.9188 -127.9188 0.00011551725 -0.00026235011 0.00028402073 0.00032488112 -127.9188 0 374800 -127.9188 -127.9188 1.1683164e-06 -4.4915444e-07 1.3241555e-07 3.8216881e-06 -127.9188 0 374900 -127.9188 -127.9188 -7.1848029e-08 2.1718391e-07 1.1291782e-06 -1.5619062e-06 -127.9188 0 375000 -127.9188 -127.9188 -2.6152717e-09 1.9768906e-09 -5.6455273e-09 -4.1771785e-09 -127.9188 0 375100 -127.9188 -127.9188 -2.1869666e-09 -7.0579817e-10 -4.0323255e-09 -1.8227761e-09 -127.9188 0 375165 -127.9188 -127.9188 3.6021283e-10 1.1253338e-10 9.5658085e-10 1.1524254e-11 -127.9188 0 Loop time of 3.10384 on 1 procs for 969 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 = -127.916930193 -127.918804848 -127.918804848 Force two-norm initial, final = 0.596657 2.28242e-12 Force max component initial, final = 0.543365 1.96663e-12 Final line search alpha, max atom move = 1 1.96663e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5249 | 2.5249 | 2.5249 | 0.0 | 81.35 Neigh | 0.14236 | 0.14236 | 0.14236 | 0.0 | 4.59 Comm | 0.15931 | 0.15931 | 0.15931 | 0.0 | 5.13 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.03 Other | | 0.276 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 375165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375165 -127.93054 -127.93054 -27.797907 64.891426 -63.029117 -85.256031 -127.93054 0 375200 -127.93073 -127.93073 1.3783573 1.5073614 1.1578524 1.4698581 -127.93073 0 375300 -127.93074 -127.93074 -0.18836738 -0.05039884 -0.10666759 -0.40803572 -127.93074 0 375400 -127.93074 -127.93074 -0.10534003 0.032281976 -0.2397444 -0.10855766 -127.93074 0 375500 -127.93074 -127.93074 -0.056187139 0.015327511 -0.16353361 -0.020355314 -127.93074 0 375600 -127.93074 -127.93074 0.00010923229 0.0015385067 -0.0008694495 -0.00034136034 -127.93074 0 375700 -127.93074 -127.93074 3.4459323e-05 0.00013491493 0.00027731883 -0.00030885579 -127.93074 0 375800 -127.93074 -127.93074 2.6656675e-05 -1.2074345e-05 -3.8299054e-05 0.00013034342 -127.93074 0 375900 -127.93074 -127.93074 -3.3466669e-07 -2.6153949e-06 -1.450583e-06 3.0619777e-06 -127.93074 0 375962 -127.93074 -127.93074 -2.3098216e-09 -6.8510147e-09 -8.9517074e-09 8.8732574e-09 -127.93074 0 Loop time of 2.43427 on 1 procs for 797 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 = -127.93053548 -127.930739418 -127.930739418 Force two-norm initial, final = 0.259071 3.4754e-11 Force max component initial, final = 0.175258 1.84024e-11 Final line search alpha, max atom move = 1 1.84024e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.006 | 2.006 | 2.006 | 0.0 | 82.41 Neigh | 0.086619 | 0.086619 | 0.086619 | 0.0 | 3.56 Comm | 0.060096 | 0.060096 | 0.060096 | 0.0 | 2.47 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.04 Other | | 0.2805 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 375962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375962 -127.90881 -127.90881 53.875096 56.090667 -43.472841 149.00746 -127.90881 0 376000 -127.90932 -127.90932 1.5278124 5.2586147 0.43324904 -1.1084267 -127.90932 0 376100 -127.90935 -127.90935 0.994621 0.72231723 1.8820603 0.37948548 -127.90935 0 376200 -127.90935 -127.90935 0.36830467 0.48303255 0.44725871 0.17462273 -127.90935 0 376300 -127.90935 -127.90935 0.017877239 0.042280873 0.093974909 -0.082624066 -127.90935 0 376400 -127.90935 -127.90935 -0.00013880224 -0.00061632396 0.0033135609 -0.0031136437 -127.90935 0 376500 -127.90935 -127.90935 3.5105517e-05 0.0001388733 -2.3032944e-05 -1.0523805e-05 -127.90935 0 376600 -127.90935 -127.90935 2.4365555e-05 1.5476418e-05 2.4852504e-05 3.2767744e-05 -127.90935 0 376700 -127.90935 -127.90935 1.0239985e-08 1.3027724e-08 3.7294472e-08 -1.9602242e-08 -127.90935 0 376800 -127.90935 -127.90935 -1.2011073e-08 -6.0672662e-09 -8.4427404e-09 -2.1523212e-08 -127.90935 0 376900 -127.90935 -127.90935 -4.1025249e-09 -3.1316773e-09 -6.2961365e-09 -2.879761e-09 -127.90935 0 376911 -127.90935 -127.90935 5.0401793e-10 4.3558632e-10 7.6004168e-10 3.1642579e-10 -127.90935 0 Loop time of 2.94385 on 1 procs for 949 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 = -127.908813821 -127.909354335 -127.909354335 Force two-norm initial, final = 0.347216 2.23238e-12 Force max component initial, final = 0.306291 1.56258e-12 Final line search alpha, max atom move = 1 1.56258e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4211 | 2.4211 | 2.4211 | 0.0 | 82.24 Neigh | 0.081609 | 0.081609 | 0.081609 | 0.0 | 2.77 Comm | 0.082377 | 0.082377 | 0.082377 | 0.0 | 2.80 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.03 Other | | 0.3575 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 376911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376911 -127.85388 -127.85388 133.21165 37.274419 -18.984021 381.34456 -127.85388 0 377000 -127.85723 -127.85723 3.6763814 2.2458614 4.6589717 4.1243112 -127.85723 0 377100 -127.85727 -127.85727 0.067900247 0.00026511582 0.32258411 -0.11914848 -127.85727 0 377200 -127.85727 -127.85727 0.050059849 0.054227126 0.17075699 -0.07480457 -127.85727 0 377300 -127.85727 -127.85727 -0.0088801467 0.0080879584 -0.15797321 0.12324482 -127.85727 0 377400 -127.85727 -127.85727 -0.0044331337 -0.0048105616 -0.00045335681 -0.0080354825 -127.85727 0 377500 -127.85727 -127.85727 1.1341005e-06 -3.9193135e-06 7.6970169e-06 -3.7540201e-07 -127.85727 0 377600 -127.85727 -127.85727 2.1206708e-09 6.5841558e-08 6.9392631e-08 -1.2887218e-07 -127.85727 0 377700 -127.85727 -127.85727 1.16657e-08 -5.9679962e-08 -3.2292217e-08 1.2696928e-07 -127.85727 0 377738 -127.85727 -127.85727 7.3504758e-10 5.1973972e-09 -9.0406047e-10 -2.088194e-09 -127.85727 0 Loop time of 2.66336 on 1 procs for 827 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 = -127.853878652 -127.85726664 -127.85726664 Force two-norm initial, final = 0.811482 1.75391e-11 Force max component initial, final = 0.783959 1.06882e-11 Final line search alpha, max atom move = 1 1.06882e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0816 | 2.0816 | 2.0816 | 0.0 | 78.16 Neigh | 0.19043 | 0.19043 | 0.19043 | 0.0 | 7.15 Comm | 0.10696 | 0.10696 | 0.10696 | 0.0 | 4.02 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.03 Other | | 0.2832 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 377738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377738 -127.77719 -127.77719 195.14443 17.478134 2.4095855 565.54557 -127.77719 0 377800 -127.78406 -127.78406 -4.295635 -1.4802259 -2.739049 -8.66763 -127.78406 0 377900 -127.7842 -127.7842 -2.1128469 -0.10244228 -3.6738766 -2.5622218 -127.7842 0 378000 -127.7842 -127.7842 0.30702923 -0.093404555 -1.1104412 2.1249334 -127.7842 0 378100 -127.78421 -127.78421 0.0023447086 -0.019374555 0.02896148 -0.0025527997 -127.78421 0 378200 -127.78421 -127.78421 0.00029831789 0.0012138457 0.00010630447 -0.00042519651 -127.78421 0 378300 -127.78421 -127.78421 5.3210722e-05 -0.00023855518 4.3838581e-05 0.00035434876 -127.78421 0 378400 -127.78421 -127.78421 1.7800125e-05 -1.5778888e-05 0.00013524208 -6.6062813e-05 -127.78421 0 378500 -127.78421 -127.78421 8.4014626e-07 1.2924121e-06 -5.8911672e-07 1.8171434e-06 -127.78421 0 378571 -127.78421 -127.78421 -2.9189258e-09 -4.7709061e-09 -2.1324769e-09 -1.8533945e-09 -127.78421 0 Loop time of 2.72277 on 1 procs for 833 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 = -127.777186754 -127.784205228 -127.784205228 Force two-norm initial, final = 1.19653 1.23023e-11 Force max component initial, final = 1.16296 9.81579e-12 Final line search alpha, max atom move = 1 9.81579e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1762 | 2.1762 | 2.1762 | 0.0 | 79.92 Neigh | 0.23618 | 0.23618 | 0.23618 | 0.0 | 8.67 Comm | 0.06609 | 0.06609 | 0.06609 | 0.0 | 2.43 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.03 Other | | 0.2432 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 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 : 378571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378571 -127.69243 -127.69243 220.01985 -10.741305 14.695159 656.10568 -127.69243 0 378600 -127.70079 -127.70079 1.8690817 19.653398 8.5445644 -22.590717 -127.70079 0 378700 -127.70164 -127.70164 20.47459 21.796874 16.435632 23.191266 -127.70164 0 378800 -127.70166 -127.70166 -0.3701326 -0.43739752 -0.15212353 -0.52087676 -127.70166 0 378900 -127.70166 -127.70166 -0.060230856 -0.14968946 0.001016731 -0.032019836 -127.70166 0 379000 -127.70166 -127.70166 -0.12985299 -0.079057421 -0.15178998 -0.15871156 -127.70166 0 379100 -127.70166 -127.70166 3.7216572e-05 0.0017204501 -0.0014114121 -0.00019738831 -127.70166 0 379194 -127.70166 -127.70166 -1.951498e-05 -2.0562662e-05 -2.1079659e-05 -1.6902619e-05 -127.70166 0 Loop time of 1.67124 on 1 procs for 623 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 = -127.692434663 -127.701657601 -127.701657601 Force two-norm initial, final = 1.38845 7.02109e-08 Force max component initial, final = 1.34974 4.33836e-08 Final line search alpha, max atom move = 1 4.33836e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 72.33 Neigh | 0.27198 | 0.27198 | 0.27198 | 0.0 | 16.27 Comm | 0.041556 | 0.041556 | 0.041556 | 0.0 | 2.49 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.04 Other | | 0.1481 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379194 -127.60902 -127.60902 227.0301 -22.851021 21.776616 682.16469 -127.60902 0 379200 -127.61545 -127.61545 -106.38059 -136.46628 -103.4074 -79.268099 -127.61545 0 379300 -127.61846 -127.61846 11.697102 17.129942 23.738916 -5.7775529 -127.61846 0 379400 -127.61867 -127.61867 -3.2601731 -3.0582742 -6.3121473 -0.41009781 -127.61867 0 379500 -127.61867 -127.61867 -0.87534897 -2.0960857 -0.48861176 -0.041349432 -127.61867 0 379600 -127.61867 -127.61867 0.39582233 -0.13633588 1.6441037 -0.32030081 -127.61867 0 379700 -127.61867 -127.61867 -0.0072651316 -0.0029403677 0.0036749742 -0.022530001 -127.61867 0 379800 -127.61867 -127.61867 -0.0011289519 -0.0017078868 -0.0023408081 0.00066183914 -127.61867 0 379900 -127.61867 -127.61867 -1.5618663e-05 -1.5770243e-05 -1.9884713e-05 -1.1201033e-05 -127.61867 0 380000 -127.61867 -127.61867 -1.0909949e-07 -1.2322572e-07 -2.3906672e-08 -1.8016607e-07 -127.61867 0 380035 -127.61867 -127.61867 5.416781e-09 -3.0293429e-09 -6.595806e-09 2.5875492e-08 -127.61867 0 Loop time of 1.66578 on 1 procs for 841 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 = -127.609017876 -127.618673611 -127.618673611 Force two-norm initial, final = 1.44388 5.54917e-11 Force max component initial, final = 1.40402 5.32536e-11 Final line search alpha, max atom move = 1 5.32536e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2244 | 1.2244 | 1.2244 | 0.0 | 73.50 Neigh | 0.22314 | 0.22314 | 0.22314 | 0.0 | 13.40 Comm | 0.052893 | 0.052893 | 0.052893 | 0.0 | 3.18 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.05 Other | | 0.1642 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 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 : 380035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380035 -127.53223 -127.53223 214.27967 -33.649417 23.98993 652.49851 -127.53223 0 380100 -127.54076 -127.54076 -2.9428482 1.0431776 -10.283854 0.41213147 -127.54076 0 380200 -127.54095 -127.54095 2.8351099 2.4421756 -0.84708036 6.9102344 -127.54095 0 380300 -127.54096 -127.54096 0.64945078 1.4764783 1.0268323 -0.55495826 -127.54096 0 380400 -127.54096 -127.54096 -0.40297253 -0.43554342 -0.3860876 -0.38728657 -127.54096 0 380500 -127.54096 -127.54096 -0.083341182 -0.35807551 0.5265215 -0.41846954 -127.54096 0 380573 -127.54096 -127.54096 0.0049119017 -0.0054731015 0.0060635804 0.014145226 -127.54096 0 Loop time of 1.69825 on 1 procs for 538 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 = -127.532234087 -127.540958038 -127.540958038 Force two-norm initial, final = 1.38199 5.40571e-05 Force max component initial, final = 1.34364 2.91271e-05 Final line search alpha, max atom move = 1 2.91271e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1959 | 1.1959 | 1.1959 | 0.0 | 70.42 Neigh | 0.21974 | 0.21974 | 0.21974 | 0.0 | 12.94 Comm | 0.046276 | 0.046276 | 0.046276 | 0.0 | 2.72 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.04 Other | | 0.2356 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51749 ave 51749 max 51749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51749 Ave neighs/atom = 446.112 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 : 380573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380573 -127.46465 -127.46465 192.13806 -39.31978 21.810837 593.92313 -127.46465 0 380600 -127.47109 -127.47109 -20.24507 47.707382 -5.6681359 -102.77445 -127.47109 0 380700 -127.47178 -127.47178 -0.076726306 1.7289961 -1.7288039 -0.23037115 -127.47178 0 380800 -127.4718 -127.4718 -2.3722075 -1.7551143 -0.26399763 -5.0975106 -127.4718 0 380900 -127.4718 -127.4718 -0.16940226 -0.059527748 -0.28286761 -0.16581143 -127.4718 0 381000 -127.4718 -127.4718 -0.51961358 -0.87960056 -0.61920354 -0.060036636 -127.4718 0 381100 -127.4718 -127.4718 0.0074421414 -0.003574311 -0.023621343 0.049522078 -127.4718 0 381200 -127.4718 -127.4718 0.0097585456 0.0067614203 0.00064968471 0.021864532 -127.4718 0 381300 -127.4718 -127.4718 5.1147997e-06 2.6214121e-05 -1.2705981e-05 1.8362592e-06 -127.4718 0 381400 -127.4718 -127.4718 7.5960908e-08 9.0847716e-08 1.2019454e-07 1.6840468e-08 -127.4718 0 381500 -127.4718 -127.4718 -2.2645968e-09 -1.2834554e-10 -1.8014541e-09 -4.8639907e-09 -127.4718 0 381600 -127.4718 -127.4718 -2.7235442e-09 -3.7945888e-09 -9.0344549e-10 -3.4725981e-09 -127.4718 0 381626 -127.4718 -127.4718 1.7645412e-10 -4.626963e-10 -3.0895762e-10 1.3010163e-09 -127.4718 0 Loop time of 2.22726 on 1 procs for 1053 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 = -127.464645821 -127.47180417 -127.47180417 Force two-norm initial, final = 1.25842 4.47606e-12 Force max component initial, final = 1.22363 2.68036e-12 Final line search alpha, max atom move = 1 2.68036e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7219 | 1.7219 | 1.7219 | 0.0 | 77.31 Neigh | 0.2049 | 0.2049 | 0.2049 | 0.0 | 9.20 Comm | 0.085819 | 0.085819 | 0.085819 | 0.0 | 3.85 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.05 Other | | 0.2133 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 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 : 381626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381626 -127.40722 -127.40722 164.31281 -38.541146 19.812129 511.66746 -127.40722 0 381700 -127.4125 -127.4125 9.3562493 -9.3931161 20.52551 16.936354 -127.4125 0 381800 -127.41259 -127.41259 -0.19291594 -0.0065905046 -0.17001456 -0.40214274 -127.41259 0 381900 -127.4126 -127.4126 0.73252437 0.5737956 1.5169414 0.10683609 -127.4126 0 382000 -127.4126 -127.4126 0.025939237 0.056377015 0.0056858113 0.015754886 -127.4126 0 382080 -127.4126 -127.4126 0.0019321097 -0.018411268 0.014606751 0.0096008453 -127.4126 0 Loop time of 0.828353 on 1 procs for 454 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 = -127.407224657 -127.412595759 -127.412595759 Force two-norm initial, final = 1.08503 7.20468e-05 Force max component initial, final = 1.05466 3.79672e-05 Final line search alpha, max atom move = 1 3.79672e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57423 | 0.57423 | 0.57423 | 0.0 | 69.32 Neigh | 0.13937 | 0.13937 | 0.13937 | 0.0 | 16.83 Comm | 0.030517 | 0.030517 | 0.030517 | 0.0 | 3.68 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.06 Other | | 0.08364 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 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 : 382080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382080 -127.35987 -127.35987 134.7025 -38.274501 18.350927 424.03108 -127.35987 0 382100 -127.36311 -127.36311 -37.26234 -77.447187 -75.848294 41.508462 -127.36311 0 382200 -127.36358 -127.36358 -0.46381022 2.2901685 -0.49909441 -3.1825048 -127.36358 0 382300 -127.36361 -127.36361 -0.11586447 0.5521005 -0.93456568 0.034871777 -127.36361 0 382400 -127.36361 -127.36361 0.072045786 0.10888079 -0.19762769 0.30488426 -127.36361 0 382500 -127.36361 -127.36361 0.098157046 0.24143319 0.095603276 -0.042565324 -127.36361 0 382600 -127.36361 -127.36361 0.0017107034 -0.02028825 0.00030759262 0.025112767 -127.36361 0 382700 -127.36361 -127.36361 0.0059274654 -0.0092801724 0.022992774 0.0040697952 -127.36361 0 382746 -127.36361 -127.36361 -0.0032705018 -0.0011515906 -0.0054983699 -0.003161545 -127.36361 0 Loop time of 1.25443 on 1 procs for 666 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 = -127.359867136 -127.363609573 -127.363609573 Force two-norm initial, final = 0.900512 1.7515e-05 Force max component initial, final = 0.874375 1.13414e-05 Final line search alpha, max atom move = 1 1.13414e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95865 | 0.95865 | 0.95865 | 0.0 | 76.42 Neigh | 0.12406 | 0.12406 | 0.12406 | 0.0 | 9.89 Comm | 0.042097 | 0.042097 | 0.042097 | 0.0 | 3.36 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.1288 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 382746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382746 -127.32238 -127.32238 107.1635 -31.134359 13.909219 338.71565 -127.32238 0 382800 -127.32466 -127.32466 -3.1545108 -8.0422228 8.4655703 -9.8868799 -127.32466 0 382900 -127.32478 -127.32478 -1.3020622 -1.537308 -0.17815507 -2.1907235 -127.32478 0 383000 -127.32478 -127.32478 0.16390963 -0.12135096 0.55418561 0.058894232 -127.32478 0 383100 -127.32478 -127.32478 -0.18795588 -0.045926986 -0.080847949 -0.4370927 -127.32478 0 383200 -127.32478 -127.32478 0.11216613 -0.00019209737 0.15819198 0.17849851 -127.32478 0 383300 -127.32478 -127.32478 0.001281305 0.00069577083 0.0014640837 0.0016840603 -127.32478 0 383400 -127.32478 -127.32478 8.1373699e-05 8.6091574e-05 9.6630476e-05 6.1399047e-05 -127.32478 0 383500 -127.32478 -127.32478 -2.8276586e-09 -6.803513e-09 -5.9505299e-10 -1.0844099e-09 -127.32478 0 383590 -127.32478 -127.32478 -6.0702159e-10 7.9935483e-11 -6.9962465e-10 -1.2013756e-09 -127.32478 0 Loop time of 1.48876 on 1 procs for 844 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 = -127.322380633 -127.324779666 -127.324779666 Force two-norm initial, final = 0.71917 7.17499e-12 Force max component initial, final = 0.698692 2.47816e-12 Final line search alpha, max atom move = 1 2.47816e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1828 | 1.1828 | 1.1828 | 0.0 | 79.45 Neigh | 0.094983 | 0.094983 | 0.094983 | 0.0 | 6.38 Comm | 0.047029 | 0.047029 | 0.047029 | 0.0 | 3.16 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.05 Other | | 0.163 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51701 ave 51701 max 51701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51701 Ave neighs/atom = 445.698 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 : 383590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383590 -127.29453 -127.29453 79.817277 -25.062009 12.475141 252.0387 -127.29453 0 383600 -127.2956 -127.2956 39.38484 36.312116 17.544108 64.298298 -127.2956 0 383700 -127.29585 -127.29585 -7.2708997 -10.993321 -14.745411 3.9260325 -127.29585 0 383800 -127.29587 -127.29587 -0.49018038 -1.7178422 0.8167216 -0.56942053 -127.29587 0 383900 -127.29587 -127.29587 0.033284039 0.0095937537 -0.060582828 0.15084119 -127.29587 0 384000 -127.29587 -127.29587 0.072460221 0.028201235 0.20412837 -0.014948944 -127.29587 0 384100 -127.29587 -127.29587 0.0004308256 0.0010037237 0.00034561527 -5.686217e-05 -127.29587 0 384200 -127.29587 -127.29587 -0.00021067664 -0.00012643951 -0.00032241615 -0.00018317425 -127.29587 0 384300 -127.29587 -127.29587 -1.1805047e-08 -7.8370217e-07 9.4317655e-07 -1.9488952e-07 -127.29587 0 384400 -127.29587 -127.29587 3.7311836e-09 4.9162904e-09 3.7422938e-09 2.5349667e-09 -127.29587 0 384500 -127.29587 -127.29587 1.6650521e-09 -7.5029196e-11 -1.205155e-09 6.2753406e-09 -127.29587 0 384523 -127.29587 -127.29587 1.3324919e-09 5.741068e-09 1.4049841e-08 -1.5793433e-08 -127.29587 0 Loop time of 2.05043 on 1 procs for 933 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 = -127.2945264 -127.295872621 -127.295872621 Force two-norm initial, final = 0.535669 4.93295e-11 Force max component initial, final = 0.520045 3.25875e-11 Final line search alpha, max atom move = 1 3.25875e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6369 | 1.6369 | 1.6369 | 0.0 | 79.83 Neigh | 0.12148 | 0.12148 | 0.12148 | 0.0 | 5.92 Comm | 0.079389 | 0.079389 | 0.079389 | 0.0 | 3.87 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.05 Other | | 0.2115 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51685 ave 51685 max 51685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51685 Ave neighs/atom = 445.56 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 : 384523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384523 -127.27602 -127.27602 51.422585 -18.902481 6.2531876 166.91705 -127.27602 0 384600 -127.2766 -127.2766 -7.4757892 1.5454184 -10.014802 -13.957984 -127.2766 0 384700 -127.27662 -127.27662 -0.023612746 0.017299853 -0.026175195 -0.061962895 -127.27662 0 384800 -127.27662 -127.27662 -0.0016261163 -0.0033667298 -0.0010180797 -0.00049353956 -127.27662 0 384900 -127.27662 -127.27662 0.0004522643 0.00053241471 0.0010778888 -0.00025351066 -127.27662 0 385000 -127.27662 -127.27662 6.1842218e-08 -2.5842418e-07 4.1209858e-07 3.1852258e-08 -127.27662 0 385100 -127.27662 -127.27662 -3.9634548e-10 -3.0428889e-10 -2.2455338e-10 -6.6019416e-10 -127.27662 0 385187 -127.27662 -127.27662 -1.0272314e-09 1.0319097e-10 -3.0240416e-10 -2.882481e-09 -127.27662 0 Loop time of 1.65769 on 1 procs for 664 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.276017587 -127.276616946 -127.276616946 Force two-norm initial, final = 0.355064 6.33159e-12 Force max component initial, final = 0.344483 5.94885e-12 Final line search alpha, max atom move = 1 5.94885e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4035 | 1.4035 | 1.4035 | 0.0 | 84.67 Neigh | 0.06254 | 0.06254 | 0.06254 | 0.0 | 3.77 Comm | 0.054054 | 0.054054 | 0.054054 | 0.0 | 3.26 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.04 Other | | 0.1367 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51644 ave 51644 max 51644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51644 Ave neighs/atom = 445.207 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 : 385187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385187 -127.26663 -127.26663 29.018719 -5.0723632 4.5382289 87.590292 -127.26663 0 385200 -127.26676 -127.26676 -2.2344624 -2.3608586 -1.0259409 -3.3165877 -127.26676 0 385300 -127.26679 -127.26679 1.5245759 1.6851109 1.5682773 1.3203394 -127.26679 0 385400 -127.2668 -127.2668 -0.13413969 -0.10216895 -0.15403977 -0.14621036 -127.2668 0 385500 -127.2668 -127.2668 -0.11171163 -0.092421346 -0.060342741 -0.18237079 -127.2668 0 385600 -127.2668 -127.2668 0.0037705955 0.023475256 -0.0087909979 -0.0033724721 -127.2668 0 385700 -127.2668 -127.2668 -1.3908362e-05 9.0332061e-06 -3.0847495e-05 -1.9910797e-05 -127.2668 0 385714 -127.2668 -127.2668 5.5525855e-05 6.3550915e-05 4.0631002e-05 6.2395647e-05 -127.2668 0 Loop time of 1.33594 on 1 procs for 527 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 = -127.266633997 -127.2667953 -127.2667953 Force two-norm initial, final = 0.185366 2.02402e-07 Force max component initial, final = 0.180794 1.31186e-07 Final line search alpha, max atom move = 1 1.31186e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0168 | 1.0168 | 1.0168 | 0.0 | 76.11 Neigh | 0.054702 | 0.054702 | 0.054702 | 0.0 | 4.09 Comm | 0.046046 | 0.046046 | 0.046046 | 0.0 | 3.45 Output | 0.012381 | 0.012381 | 0.012381 | 0.0 | 0.93 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.04 Other | | 0.2055 | | | 15.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51612 ave 51612 max 51612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51612 Ave neighs/atom = 444.931 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385714 -127.26631 -127.26631 0.38205061 -0.98233662 -0.19356451 2.3220529 -127.26631 0 385800 -127.26631 -127.26631 -0.098250128 0.049023615 -0.13913178 -0.20464222 -127.26631 0 385900 -127.26631 -127.26631 0.0016714395 0.044849827 -0.047553684 0.0077181755 -127.26631 0 386000 -127.26631 -127.26631 0.00011172146 -0.0058571717 -0.0054257962 0.011618132 -127.26631 0 386100 -127.26631 -127.26631 -0.00010103336 -0.00016279664 2.9450462e-05 -0.00016975391 -127.26631 0 386173 -127.26631 -127.26631 7.8295352e-08 -2.5077533e-07 2.9532578e-07 1.9033561e-07 -127.26631 0 Loop time of 1.06574 on 1 procs for 459 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 = -127.266312993 -127.266313332 -127.266313332 Force two-norm initial, final = 0.00558699 1.42862e-08 Force max component initial, final = 0.00479332 3.63496e-09 Final line search alpha, max atom move = 1 3.63496e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83836 | 0.83836 | 0.83836 | 0.0 | 78.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056058 | 0.056058 | 0.056058 | 0.0 | 5.26 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.05 Other | | 0.1707 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51612 ave 51612 max 51612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51612 Ave neighs/atom = 444.931 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386173 -127.27503 -127.27503 -21.555867 9.4814457 -1.9445724 -72.204473 -127.27503 0 386200 -127.27514 -127.27514 1.3075543 8.863181 0.4201138 -5.3606319 -127.27514 0 386300 -127.27515 -127.27515 0.92748596 2.2980091 1.0978699 -0.61342118 -127.27515 0 386400 -127.27515 -127.27515 0.41407671 0.15787765 -0.12319 1.2075425 -127.27515 0 386500 -127.27515 -127.27515 0.19000415 -1.5485482 2.6829664 -0.56440575 -127.27515 0 386600 -127.27515 -127.27515 0.0060609501 -0.01988134 0.028425541 0.0096386493 -127.27515 0 386700 -127.27515 -127.27515 0.00017060977 0.00016004672 0.00013839152 0.00021339107 -127.27515 0 386800 -127.27515 -127.27515 3.2878097e-06 2.2208868e-05 -2.3863671e-05 1.1518231e-05 -127.27515 0 386900 -127.27515 -127.27515 -2.5335886e-08 7.0312755e-09 9.7360755e-08 -1.8039969e-07 -127.27515 0 387000 -127.27515 -127.27515 7.7838774e-10 2.4045846e-09 -2.969269e-09 2.8998476e-09 -127.27515 0 387054 -127.27515 -127.27515 -2.8944252e-11 4.8840119e-10 2.8813669e-10 -8.6337064e-10 -127.27515 0 Loop time of 1.40689 on 1 procs for 881 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 = -127.275033383 -127.275153344 -127.275153344 Force two-norm initial, final = 0.153944 2.50211e-12 Force max component initial, final = 0.149049 1.78223e-12 Final line search alpha, max atom move = 1 1.78223e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1615 | 1.1615 | 1.1615 | 0.0 | 82.56 Neigh | 0.042928 | 0.042928 | 0.042928 | 0.0 | 3.05 Comm | 0.045626 | 0.045626 | 0.045626 | 0.0 | 3.24 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.06 Other | | 0.1558 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51588 ave 51588 max 51588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51588 Ave neighs/atom = 444.724 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 : 387054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387054 -127.29287 -127.29287 -45.966036 16.820396 -5.4655386 -149.25296 -127.29287 0 387100 -127.29336 -127.29336 8.8844327 2.3387271 17.851571 6.4629997 -127.29336 0 387200 -127.29338 -127.29338 0.5041111 0.50639362 -1.0786923 2.084632 -127.29338 0 387300 -127.29338 -127.29338 0.12144906 1.2884795 -0.090818352 -0.83331394 -127.29338 0 387400 -127.29338 -127.29338 0.1773451 -0.30992792 0.97011415 -0.12815092 -127.29338 0 387500 -127.29338 -127.29338 -0.079306006 -0.065305833 -0.16482387 -0.0077883206 -127.29338 0 387600 -127.29338 -127.29338 0.0032831972 -0.0066944568 0.0017769748 0.014767073 -127.29338 0 387700 -127.29338 -127.29338 0.018604856 0.024152841 0.020498076 0.01116365 -127.29338 0 387800 -127.29338 -127.29338 -0.0037095788 -0.002163931 -0.0056961846 -0.0032686207 -127.29338 0 387900 -127.29338 -127.29338 -1.3242966e-05 -4.9061983e-05 -1.0466927e-06 1.0379777e-05 -127.29338 0 387942 -127.29338 -127.29338 -4.3091581e-06 -2.6648438e-05 -2.4390726e-05 3.8111689e-05 -127.29338 0 Loop time of 1.60804 on 1 procs for 888 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 = -127.292867955 -127.293382149 -127.293382149 Force two-norm initial, final = 0.317446 1.08749e-07 Force max component initial, final = 0.308078 7.86676e-08 Final line search alpha, max atom move = 1 7.86676e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3231 | 1.3231 | 1.3231 | 0.0 | 82.28 Neigh | 0.04347 | 0.04347 | 0.04347 | 0.0 | 2.70 Comm | 0.07901 | 0.07901 | 0.07901 | 0.0 | 4.91 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.05 Other | | 0.1614 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51604 ave 51604 max 51604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51604 Ave neighs/atom = 444.862 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 : 387942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387942 -127.32002 -127.32002 -70.500735 21.122447 -9.0795979 -223.54505 -127.32002 0 388000 -127.32113 -127.32113 10.958235 25.499314 6.7195767 0.65581402 -127.32113 0 388100 -127.32119 -127.32119 0.17586331 -0.92428293 0.078382727 1.3734901 -127.32119 0 388200 -127.32119 -127.32119 0.11867996 0.90526109 -0.21410195 -0.33511927 -127.32119 0 388300 -127.32119 -127.32119 -0.023846762 0.04490917 -0.11760654 0.0011570837 -127.32119 0 388400 -127.32119 -127.32119 -0.057593967 -0.078346571 -0.038866182 -0.055569147 -127.32119 0 388500 -127.32119 -127.32119 -0.029178817 -0.045244473 -0.028868657 -0.013423319 -127.32119 0 388600 -127.32119 -127.32119 -0.00030700365 -0.00073454873 0.00054366261 -0.00073012485 -127.32119 0 388700 -127.32119 -127.32119 -1.0547216e-05 0.00015909911 4.519481e-05 -0.00023593557 -127.32119 0 388800 -127.32119 -127.32119 2.8458141e-09 -2.5637046e-08 4.5834569e-08 -1.1660082e-08 -127.32119 0 388900 -127.32119 -127.32119 -1.3523183e-08 -1.1667574e-08 -1.3577551e-08 -1.5324423e-08 -127.32119 0 388904 -127.32119 -127.32119 1.0843427e-09 3.75832e-09 1.659572e-08 -1.7101012e-08 -127.32119 0 Loop time of 3.09465 on 1 procs for 962 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 = -127.32001709 -127.321194571 -127.321194571 Force two-norm initial, final = 0.474699 5.0664e-11 Force max component initial, final = 0.461364 3.52939e-11 Final line search alpha, max atom move = 1 3.52939e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4601 | 2.4601 | 2.4601 | 0.0 | 79.49 Neigh | 0.18945 | 0.18945 | 0.18945 | 0.0 | 6.12 Comm | 0.091385 | 0.091385 | 0.091385 | 0.0 | 2.95 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.03 Other | | 0.3524 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51636 ave 51636 max 51636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51636 Ave neighs/atom = 445.138 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388904 -127.35676 -127.35676 -94.205518 25.238492 -12.125049 -295.73 -127.35676 0 389000 -127.35885 -127.35885 4.4052011 11.056102 5.2544342 -3.0949326 -127.35885 0 389100 -127.35886 -127.35886 0.27294716 0.29672833 0.30578416 0.21632898 -127.35886 0 389200 -127.35886 -127.35886 -0.010277168 -0.060331893 -0.019556159 0.049056547 -127.35886 0 389300 -127.35886 -127.35886 0.086486109 -0.019658985 0.093316916 0.1858004 -127.35886 0 389400 -127.35886 -127.35886 0.064654342 -0.043596359 0.18921016 0.048349221 -127.35886 0 389500 -127.35886 -127.35886 0.016745356 0.038814094 -0.0028743459 0.014296321 -127.35886 0 389600 -127.35886 -127.35886 0.039364168 0.084805514 -0.0038014818 0.037088472 -127.35886 0 389700 -127.35886 -127.35886 -0.00012710932 0.0004806497 0.0018273774 -0.002689355 -127.35886 0 389800 -127.35886 -127.35886 -0.00027865049 -0.00039319051 -0.00010844662 -0.00033431433 -127.35886 0 389900 -127.35886 -127.35886 2.5595937e-06 1.7842261e-06 3.5437335e-06 2.3508216e-06 -127.35886 0 390000 -127.35886 -127.35886 -2.2635416e-09 5.6115407e-09 -6.8279504e-09 -5.574215e-09 -127.35886 0 390100 -127.35886 -127.35886 -1.2064535e-09 -3.6273032e-09 -7.3639273e-10 7.4433532e-10 -127.35886 0 390126 -127.35886 -127.35886 5.0098954e-09 8.2683584e-09 2.1012166e-09 4.6601111e-09 -127.35886 0 Loop time of 2.62608 on 1 procs for 1222 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 = -127.356756826 -127.35886146 -127.35886146 Force two-norm initial, final = 0.627527 2.61523e-11 Force max component initial, final = 0.610217 1.7056e-11 Final line search alpha, max atom move = 1 1.7056e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1171 | 2.1171 | 2.1171 | 0.0 | 80.62 Neigh | 0.10478 | 0.10478 | 0.10478 | 0.0 | 3.99 Comm | 0.094647 | 0.094647 | 0.094647 | 0.0 | 3.60 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0020859 | 0.0020859 | 0.0020859 | 0.0 | 0.08 Other | | 0.3072 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51668 ave 51668 max 51668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51668 Ave neighs/atom = 445.414 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 : 390126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390126 -127.40335 -127.40335 -116.94286 30.107941 -15.8262 -365.11032 -127.40335 0 390200 -127.40653 -127.40653 -1.0300079 -0.8454611 3.8807688 -6.1253314 -127.40653 0 390300 -127.40663 -127.40663 0.30124916 0.53006289 -0.22342348 0.59710807 -127.40663 0 390400 -127.40663 -127.40663 0.65253518 1.0644653 0.3473941 0.5457461 -127.40663 0 390500 -127.40663 -127.40663 -0.010874362 0.069571035 -0.14479209 0.042597967 -127.40663 0 390600 -127.40663 -127.40663 -0.00098836794 0.00108834 -0.0024970119 -0.001556432 -127.40663 0 390700 -127.40663 -127.40663 -2.5213915e-05 -3.3105057e-05 -1.8087968e-05 -2.4448721e-05 -127.40663 0 390800 -127.40663 -127.40663 3.1388391e-09 6.1304674e-10 4.9548622e-09 3.8486082e-09 -127.40663 0 390880 -127.40663 -127.40663 -2.0364236e-10 2.4047899e-10 -3.6624412e-10 -4.8516194e-10 -127.40663 0 Loop time of 1.62199 on 1 procs for 754 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 = -127.403351982 -127.406630813 -127.406630813 Force two-norm initial, final = 0.774681 2.25281e-12 Force max component initial, final = 0.75317 1.00082e-12 Final line search alpha, max atom move = 1 1.00082e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2415 | 1.2415 | 1.2415 | 0.0 | 76.54 Neigh | 0.13707 | 0.13707 | 0.13707 | 0.0 | 8.45 Comm | 0.053706 | 0.053706 | 0.053706 | 0.0 | 3.31 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.06 Other | | 0.1886 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51683 ave 51683 max 51683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51683 Ave neighs/atom = 445.543 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 : 390880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390880 -127.45996 -127.45996 -140.83106 30.172617 -19.632795 -433.03302 -127.45996 0 390900 -127.46393 -127.46393 -14.258606 2.9754381 27.694045 -73.445301 -127.46393 0 391000 -127.46461 -127.46461 1.7270523 3.266432 6.1366453 -4.2219203 -127.46461 0 391100 -127.46464 -127.46464 -0.31293984 0.26894851 0.055464691 -1.2632327 -127.46464 0 391200 -127.46464 -127.46464 -0.09231986 -0.10850756 0.29068934 -0.45914136 -127.46464 0 391300 -127.46464 -127.46464 0.10751803 0.63763368 0.086951801 -0.40203138 -127.46464 0 391400 -127.46464 -127.46464 -0.0037586493 0.0068280374 -0.0065751103 -0.011528875 -127.46464 0 391500 -127.46464 -127.46464 6.1527265e-06 -8.7858595e-05 -0.00014584905 0.00025216582 -127.46464 0 391600 -127.46464 -127.46464 -0.00011000668 -0.00016730301 -5.2827537e-05 -0.0001098895 -127.46464 0 391700 -127.46464 -127.46464 2.7500138e-08 3.5986697e-08 3.3680285e-08 1.2833433e-08 -127.46464 0 391774 -127.46464 -127.46464 8.4672572e-10 -1.7318912e-10 7.9106349e-10 1.9223028e-09 -127.46464 0 Loop time of 2.18549 on 1 procs for 894 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 = -127.459958939 -127.464641786 -127.464641786 Force two-norm initial, final = 0.917842 8.28216e-12 Force max component initial, final = 0.892979 3.9641e-12 Final line search alpha, max atom move = 1 3.9641e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7074 | 1.7074 | 1.7074 | 0.0 | 78.12 Neigh | 0.19659 | 0.19659 | 0.19659 | 0.0 | 9.00 Comm | 0.074997 | 0.074997 | 0.074997 | 0.0 | 3.43 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.05 Other | | 0.2053 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51755 ave 51755 max 51755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51755 Ave neighs/atom = 446.164 Neighbor list builds = 166 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 : 391774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391774 -127.52646 -127.52646 -158.04745 33.241307 -18.72554 -488.65813 -127.52646 0 391800 -127.53193 -127.53193 -80.00472 -93.109799 -104.86504 -42.039322 -127.53193 0 391900 -127.53259 -127.53259 -0.038484752 -13.047043 9.1876863 3.743902 -127.53259 0 392000 -127.53262 -127.53262 0.028235896 -0.47569276 0.032674545 0.5277259 -127.53262 0 392100 -127.53262 -127.53262 0.046224562 0.088288172 -0.30795224 0.35833775 -127.53262 0 392200 -127.53262 -127.53262 0.0020803528 -0.014241993 -0.031998044 0.052481095 -127.53262 0 392300 -127.53262 -127.53262 2.8428841e-06 -1.297062e-05 -2.0389215e-05 4.1888487e-05 -127.53262 0 392400 -127.53262 -127.53262 3.4136136e-07 8.7292887e-08 1.5721626e-07 7.7957493e-07 -127.53262 0 392500 -127.53262 -127.53262 6.6490067e-09 8.5568191e-09 6.7360619e-09 4.654139e-09 -127.53262 0 392505 -127.53262 -127.53262 -5.5577729e-09 -1.3719697e-08 1.2364979e-08 -1.5318601e-08 -127.53262 0 Loop time of 1.54019 on 1 procs for 731 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 = -127.526464276 -127.532622205 -127.532622205 Force two-norm initial, final = 1.03568 5.57286e-11 Force max component initial, final = 1.00727 3.15771e-11 Final line search alpha, max atom move = 1 3.15771e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1732 | 1.1732 | 1.1732 | 0.0 | 76.17 Neigh | 0.13574 | 0.13574 | 0.13574 | 0.0 | 8.81 Comm | 0.084453 | 0.084453 | 0.084453 | 0.0 | 5.48 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.05 Other | | 0.1458 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51779 ave 51779 max 51779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51779 Ave neighs/atom = 446.371 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 : 392505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392505 -127.60183 -127.60183 -176.31257 27.819591 -19.714511 -537.0428 -127.60183 0 392600 -127.60926 -127.60926 0.54005422 -12.108066 6.6576635 7.0705655 -127.60926 0 392700 -127.60934 -127.60934 -0.26508741 -1.1800268 0.99971193 -0.61494732 -127.60934 0 392800 -127.60934 -127.60934 -0.15430451 1.5565979 -1.6442411 -0.37527027 -127.60934 0 392900 -127.60935 -127.60935 -0.66849701 -0.72331364 -0.80635377 -0.47582361 -127.60935 0 393000 -127.60935 -127.60935 0.00069543835 0.10340434 -0.084640005 -0.016678016 -127.60935 0 393100 -127.60935 -127.60935 -0.015261794 -0.017073359 -0.064871501 0.036159477 -127.60935 0 393200 -127.60935 -127.60935 0.011102791 -0.011431361 0.035965189 0.0087745456 -127.60935 0 393300 -127.60935 -127.60935 -1.7392689e-05 0.0001434027 0.00055955691 -0.00075513767 -127.60935 0 393400 -127.60935 -127.60935 2.2475859e-06 -6.9653362e-06 -2.1271973e-05 3.4980066e-05 -127.60935 0 393500 -127.60935 -127.60935 -3.7150695e-08 2.8385187e-07 -3.1416127e-07 -8.1142688e-08 -127.60935 0 393600 -127.60935 -127.60935 2.841831e-08 1.3182891e-08 4.8895122e-08 2.3176917e-08 -127.60935 0 393606 -127.60935 -127.60935 1.0981184e-09 -4.7798912e-09 3.9245169e-09 4.1497295e-09 -127.60935 0 Loop time of 2.56124 on 1 procs for 1101 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 = -127.601832009 -127.609346014 -127.609346014 Force two-norm initial, final = 1.13698 1.7812e-11 Force max component initial, final = 1.1065 9.84252e-12 Final line search alpha, max atom move = 1 9.84252e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9914 | 1.9914 | 1.9914 | 0.0 | 77.75 Neigh | 0.15152 | 0.15152 | 0.15152 | 0.0 | 5.92 Comm | 0.13362 | 0.13362 | 0.13362 | 0.0 | 5.22 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.05 Other | | 0.2832 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51797 ave 51797 max 51797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51797 Ave neighs/atom = 446.526 Neighbor list builds = 135 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393606 -127.68347 -127.68347 -185.49754 19.623166 -17.851041 -558.26476 -127.68347 0 393700 -127.69169 -127.69169 -4.7998666 4.1737593 -12.884748 -5.6886108 -127.69169 0 393800 -127.69182 -127.69182 -2.9376109 -7.8743346 -3.4857281 2.5472301 -127.69182 0 393900 -127.69183 -127.69183 0.036118055 0.18290142 0.15499965 -0.2295469 -127.69183 0 394000 -127.69183 -127.69183 -0.3334733 -0.44830382 -0.31702492 -0.23509115 -127.69183 0 394100 -127.69183 -127.69183 0.00024780165 0.0019991946 -0.0010077834 -0.00024800618 -127.69183 0 394200 -127.69183 -127.69183 1.1650199e-05 2.8097101e-06 2.007009e-05 1.2070797e-05 -127.69183 0 394300 -127.69183 -127.69183 4.2630541e-08 -4.3506699e-08 1.2404628e-07 4.7352038e-08 -127.69183 0 394400 -127.69183 -127.69183 -4.962163e-08 -1.0704757e-08 -5.3887817e-08 -8.4272314e-08 -127.69183 0 394422 -127.69183 -127.69183 -2.0316454e-09 -3.1641069e-09 -3.0869811e-09 1.5615181e-10 -127.69183 0 Loop time of 2.58296 on 1 procs for 816 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 = -127.68347268 -127.691831278 -127.691831278 Force two-norm initial, final = 1.18143 1.35265e-11 Force max component initial, final = 1.14966 6.51196e-12 Final line search alpha, max atom move = 1 6.51196e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1008 | 2.1008 | 2.1008 | 0.0 | 81.33 Neigh | 0.17898 | 0.17898 | 0.17898 | 0.0 | 6.93 Comm | 0.080838 | 0.080838 | 0.080838 | 0.0 | 3.13 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.04 Other | | 0.2212 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51838 ave 51838 max 51838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51838 Ave neighs/atom = 446.879 Neighbor list builds = 153 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 : 394422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394422 -127.76644 -127.76644 -186.04106 5.7769739 -13.838338 -550.06183 -127.76644 0 394500 -127.77452 -127.77452 11.157163 -7.6806438 11.906903 29.245229 -127.77452 0 394600 -127.77463 -127.77463 1.8871261 2.2872437 4.46 -1.0858655 -127.77463 0 394700 -127.77464 -127.77464 -0.033441839 -0.84720382 -1.0328634 1.7797417 -127.77464 0 394800 -127.77464 -127.77464 -0.10075741 -0.088269463 -0.093642796 -0.12035998 -127.77464 0 394900 -127.77464 -127.77464 -0.11268372 -0.1107559 -0.13048807 -0.096807187 -127.77464 0 395000 -127.77464 -127.77464 -0.044104949 -0.042102076 -0.090904279 0.00069150941 -127.77464 0 395100 -127.77464 -127.77464 -0.039123112 -0.030455248 -0.04828511 -0.038628978 -127.77464 0 395200 -127.77464 -127.77464 -0.00015356549 0.00059955466 0.00037064977 -0.0014309009 -127.77464 0 395300 -127.77464 -127.77464 3.8019151e-07 1.1236725e-05 -1.0032377e-05 -6.3774433e-08 -127.77464 0 395400 -127.77464 -127.77464 -7.3434324e-09 -9.4366301e-09 7.4488048e-08 -8.7081715e-08 -127.77464 0 395500 -127.77464 -127.77464 2.1271947e-09 -9.1439688e-09 1.0918718e-08 4.6068348e-09 -127.77464 0 395520 -127.77464 -127.77464 -5.6667685e-10 1.7394703e-09 -2.1230412e-09 -1.3164596e-09 -127.77464 0 Loop time of 2.20703 on 1 procs for 1098 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 = -127.76643707 -127.774639837 -127.774639837 Force two-norm initial, final = 1.16329 7.03599e-12 Force max component initial, final = 1.1322 4.36798e-12 Final line search alpha, max atom move = 1 4.36798e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5838 | 1.5838 | 1.5838 | 0.0 | 71.76 Neigh | 0.34901 | 0.34901 | 0.34901 | 0.0 | 15.81 Comm | 0.076264 | 0.076264 | 0.076264 | 0.0 | 3.46 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.05 Other | | 0.1967 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395520 -127.84257 -127.84257 -163.27989 -7.7900103 1.152027 -483.20168 -127.84257 0 395600 -127.84881 -127.84881 -10.947693 -35.95258 7.9898814 -4.8803793 -127.84881 0 395700 -127.84906 -127.84906 -0.89816828 -1.6648574 0.24203753 -1.2716849 -127.84906 0 395800 -127.84907 -127.84907 1.1778935 1.0878087 1.6227222 0.82314956 -127.84907 0 395900 -127.84907 -127.84907 0.0081662905 0.054859049 0.058589168 -0.088949346 -127.84907 0 396000 -127.84907 -127.84907 0.097202233 0.19328133 -0.0086771034 0.10700247 -127.84907 0 396100 -127.84907 -127.84907 0.04571922 0.099143953 0.090584127 -0.052570419 -127.84907 0 396200 -127.84907 -127.84907 0.12921031 0.18682515 0.059857646 0.14094813 -127.84907 0 396300 -127.84907 -127.84907 0.0018200629 0.0093838488 0.014396798 -0.018320458 -127.84907 0 396400 -127.84907 -127.84907 -0.0039643633 -0.0042242249 -0.0033026316 -0.0043662334 -127.84907 0 396500 -127.84907 -127.84907 -1.3770313e-05 6.3714065e-05 -0.00014657249 4.1547488e-05 -127.84907 0 396600 -127.84907 -127.84907 0.00019828488 0.00020045239 0.00019202952 0.00020237273 -127.84907 0 396700 -127.84907 -127.84907 -9.8048329e-10 1.4536753e-10 -4.7007476e-09 1.6139302e-09 -127.84907 0 396739 -127.84907 -127.84907 6.9824623e-10 -3.5353591e-10 2.4524788e-09 -4.204213e-12 -127.84907 0 Loop time of 2.44427 on 1 procs for 1219 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 = -127.842573186 -127.849071202 -127.849071202 Force two-norm initial, final = 1.02245 5.75938e-12 Force max component initial, final = 0.994093 5.04354e-12 Final line search alpha, max atom move = 1 5.04354e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.931 | 1.931 | 1.931 | 0.0 | 79.00 Neigh | 0.16199 | 0.16199 | 0.16199 | 0.0 | 6.63 Comm | 0.092905 | 0.092905 | 0.092905 | 0.0 | 3.80 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.05 Other | | 0.2569 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396739 -127.90043 -127.90043 -122.34335 -28.374176 17.533439 -356.18931 -127.90043 0 396800 -127.90381 -127.90381 -1.0565869 -1.4895988 -2.411084 0.73092212 -127.90381 0 396900 -127.9039 -127.9039 -3.7542489 -4.7690447 -8.4234627 1.9297606 -127.9039 0 397000 -127.9039 -127.9039 -0.078057996 -0.072040278 -0.12138893 -0.040744783 -127.9039 0 397100 -127.90391 -127.90391 0.015105694 -0.090534082 0.21160054 -0.075749375 -127.90391 0 397200 -127.90391 -127.90391 0.0020232649 -0.0031334597 -0.0018278401 0.011031095 -127.90391 0 397300 -127.90391 -127.90391 -0.0023342358 -0.003227357 -0.0027909174 -0.00098443297 -127.90391 0 397400 -127.90391 -127.90391 -1.0191271e-06 9.8418657e-05 -5.7100933e-05 -4.4375105e-05 -127.90391 0 397500 -127.90391 -127.90391 -2.2417246e-08 6.5726775e-07 7.2175971e-07 -1.4462792e-06 -127.90391 0 397522 -127.90391 -127.90391 -1.3020359e-08 -9.2259452e-09 -1.2659329e-08 -1.7175804e-08 -127.90391 0 Loop time of 1.88315 on 1 procs for 783 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 = -127.900430156 -127.903905093 -127.903905093 Force two-norm initial, final = 0.756948 4.99695e-11 Force max component initial, final = 0.732483 3.53235e-11 Final line search alpha, max atom move = 1 3.53235e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.402 | 1.402 | 1.402 | 0.0 | 74.45 Neigh | 0.23772 | 0.23772 | 0.23772 | 0.0 | 12.62 Comm | 0.063943 | 0.063943 | 0.063943 | 0.0 | 3.40 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.04 Other | | 0.1785 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 397522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397522 -127.92819 -127.92819 -59.497783 -50.411936 37.821099 -165.90251 -127.92819 0 397600 -127.92889 -127.92889 -1.1282929 -2.0545139 -2.4543936 1.1240287 -127.92889 0 397700 -127.92891 -127.92891 -0.40725564 -0.52337281 0.19912626 -0.89752038 -127.92891 0 397800 -127.92891 -127.92891 0.90477554 0.29419208 1.1392222 1.2809123 -127.92891 0 397900 -127.92891 -127.92891 -0.45699069 -1.2453223 -1.6240073 1.4983576 -127.92891 0 398000 -127.92891 -127.92891 0.30616494 0.19176686 0.15194647 0.57478148 -127.92891 0 398100 -127.92892 -127.92892 -0.089359847 -0.24261729 -0.17603975 0.1505775 -127.92892 0 398200 -127.92892 -127.92892 -0.020213293 -0.15201682 0.052118272 0.039258667 -127.92892 0 398300 -127.92892 -127.92892 -7.3991209e-05 -2.1259342e-06 0.00037603869 -0.00059588638 -127.92892 0 398400 -127.92892 -127.92892 -9.8152894e-06 1.2597914e-05 0.00030983182 -0.0003518756 -127.92892 0 398475 -127.92892 -127.92892 -8.749129e-07 5.3934029e-07 -7.9153122e-07 -2.3725478e-06 -127.92892 0 Loop time of 1.51905 on 1 procs for 953 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 = -127.928190698 -127.928915115 -127.928915115 Force two-norm initial, final = 0.374178 5.31568e-09 Force max component initial, final = 0.341069 4.87773e-09 Final line search alpha, max atom move = 1 4.87773e-09 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2216 | 1.2216 | 1.2216 | 0.0 | 80.42 Neigh | 0.10473 | 0.10473 | 0.10473 | 0.0 | 6.89 Comm | 0.053372 | 0.053372 | 0.053372 | 0.0 | 3.51 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.06 Other | | 0.1382 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398475 -127.92039 -127.92039 16.268502 -70.715551 60.449053 59.072005 -127.92039 0 398500 -127.92049 -127.92049 -5.4890851 -4.9451675 -8.1132768 -3.4088109 -127.92049 0 398600 -127.9205 -127.9205 -0.36491171 -0.86232677 -0.46903244 0.23662407 -127.9205 0 398700 -127.9205 -127.9205 -0.12132525 -0.42163693 0.097397005 -0.039735833 -127.9205 0 398800 -127.9205 -127.9205 -0.031390958 -0.060622731 0.074447088 -0.10799723 -127.9205 0 398804 -127.9205 -127.9205 -0.0061727569 -0.01678266 0.013937555 -0.015673166 -127.9205 0 Loop time of 0.48131 on 1 procs for 329 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.920389456 -127.920497278 -127.920497278 Force two-norm initial, final = 0.228601 6.47057e-05 Force max component initial, final = 0.145361 3.45033e-05 Final line search alpha, max atom move = 1 3.45033e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39421 | 0.39421 | 0.39421 | 0.0 | 81.90 Neigh | 0.018958 | 0.018958 | 0.018958 | 0.0 | 3.94 Comm | 0.019125 | 0.019125 | 0.019125 | 0.0 | 3.97 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.07 Other | | 0.04859 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 398804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398804 -127.88212 -127.88212 90.68785 -74.785542 79.13346 267.71563 -127.88212 0 398900 -127.88384 -127.88384 -7.0106228 -8.2120563 -4.9494023 -7.8704099 -127.88384 0 399000 -127.88385 -127.88385 -0.020222226 -0.12038917 0.034604284 0.025118207 -127.88385 0 399100 -127.88385 -127.88385 0.0039010159 -0.063893642 0.075372483 0.0002242061 -127.88385 0 399200 -127.88385 -127.88385 6.9996131e-07 0.00037899573 -0.00041481863 3.7922784e-05 -127.88385 0 399300 -127.88385 -127.88385 2.8794056e-07 2.8115235e-06 -3.5044436e-07 -1.5972574e-06 -127.88385 0 399400 -127.88385 -127.88385 -1.6600742e-08 -2.2642629e-08 -1.1587257e-08 -1.5572341e-08 -127.88385 0 399500 -127.88385 -127.88385 -1.7141634e-11 -2.2829041e-10 3.1909713e-09 -3.0141058e-09 -127.88385 0 399511 -127.88385 -127.88385 1.3950878e-09 5.5437779e-09 5.1831733e-09 -6.5416878e-09 -127.88385 0 Loop time of 1.21801 on 1 procs for 707 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 = -127.88212068 -127.883854078 -127.883854078 Force two-norm initial, final = 0.609106 2.10279e-11 Force max component initial, final = 0.550327 1.34466e-11 Final line search alpha, max atom move = 1 1.34466e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 82.12 Neigh | 0.076582 | 0.076582 | 0.076582 | 0.0 | 6.29 Comm | 0.038288 | 0.038288 | 0.038288 | 0.0 | 3.14 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.06 Other | | 0.102 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 399511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399511 -127.82569 -127.82569 137.97008 -83.06585 87.145907 409.83017 -127.82569 0 399600 -127.82948 -127.82948 3.4795941 15.511913 -3.1727265 -1.9004043 -127.82948 0 399700 -127.82952 -127.82952 4.5235864 7.2250065 3.8941504 2.4516022 -127.82952 0 399800 -127.82953 -127.82953 -0.11641764 -0.89962285 0.19239018 0.35797975 -127.82953 0 399900 -127.82953 -127.82953 0.17227543 0.06439307 0.32544532 0.12698791 -127.82953 0 400000 -127.82953 -127.82953 0.16634167 0.29246977 0.0064236158 0.20013163 -127.82953 0 400100 -127.82953 -127.82953 0.0066025171 0.0048621446 0.0064849079 0.0084604987 -127.82953 0 400200 -127.82953 -127.82953 0.025426735 -0.018538529 0.056974809 0.037843925 -127.82953 0 400300 -127.82953 -127.82953 -6.0555076e-05 -0.00053301978 -0.00022885487 0.00058020942 -127.82953 0 400400 -127.82953 -127.82953 -1.4250322e-06 -1.0700488e-06 -1.8425295e-06 -1.3625184e-06 -127.82953 0 400431 -127.82953 -127.82953 3.207531e-09 6.0305507e-08 7.9325479e-08 -1.3000839e-07 -127.82953 0 Loop time of 2.30838 on 1 procs for 920 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 = -127.825687013 -127.829525507 -127.829525507 Force two-norm initial, final = 0.901478 3.89212e-10 Force max component initial, final = 0.842626 2.67283e-10 Final line search alpha, max atom move = 1 2.67283e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.793 | 1.793 | 1.793 | 0.0 | 77.67 Neigh | 0.15884 | 0.15884 | 0.15884 | 0.0 | 6.88 Comm | 0.090738 | 0.090738 | 0.090738 | 0.0 | 3.93 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.04 Other | | 0.2646 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 400431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400431 -127.78171 -127.78171 118.45468 27.494566 -10.383487 338.25297 -127.78171 0 400500 -127.78424 -127.78424 -2.8002184 -8.1545347 -2.1464696 1.9003492 -127.78424 0 400600 -127.78431 -127.78431 -0.14361248 -0.022649502 -0.25475582 -0.15343213 -127.78431 0 400700 -127.78431 -127.78431 0.020838949 0.0047817958 -0.012478061 0.070213112 -127.78431 0 400800 -127.78431 -127.78431 0.0088396184 0.042895574 0.026774062 -0.043150781 -127.78431 0 400900 -127.78431 -127.78431 -7.0896478e-05 -5.3051691e-05 2.6844257e-05 -0.000186482 -127.78431 0 401000 -127.78431 -127.78431 -3.3760208e-08 1.4865549e-06 4.5819791e-06 -6.1698147e-06 -127.78431 0 401100 -127.78431 -127.78431 5.0036265e-08 5.7942768e-08 4.3762799e-08 4.8403227e-08 -127.78431 0 401177 -127.78431 -127.78431 -8.6963645e-10 -2.2279645e-09 -1.4758503e-09 1.0949055e-09 -127.78431 0 Loop time of 1.82453 on 1 procs for 746 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 = -127.781710591 -127.78431061 -127.78431061 Force two-norm initial, final = 0.717889 8.28157e-12 Force max component initial, final = 0.695666 4.58332e-12 Final line search alpha, max atom move = 1 4.58332e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.476 | 1.476 | 1.476 | 0.0 | 80.90 Neigh | 0.090102 | 0.090102 | 0.090102 | 0.0 | 4.94 Comm | 0.076328 | 0.076328 | 0.076328 | 0.0 | 4.18 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.05 Other | | 0.1811 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 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 : 401177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401177 -127.71384 -127.71384 169.21591 -70.554878 73.290698 504.9119 -127.71384 0 401200 -127.7189 -127.7189 10.500565 -4.3574586 19.420545 16.438609 -127.7189 0 401300 -127.71944 -127.71944 -2.1312266 -2.9255216 3.5531432 -7.0213013 -127.71944 0 401400 -127.71945 -127.71945 0.0091043651 0.16771691 -0.53796516 0.39756135 -127.71945 0 401500 -127.71945 -127.71945 -0.029072494 0.56099414 -1.1047242 0.45651261 -127.71945 0 401600 -127.71945 -127.71945 0.0070313097 -0.00092737255 0.0086801417 0.01334116 -127.71945 0 401700 -127.71945 -127.71945 0.13680924 0.082540813 0.091922055 0.23596485 -127.71945 0 401800 -127.71945 -127.71945 0.00091601923 9.3783018e-05 0.001938522 0.00071575266 -127.71945 0 401900 -127.71945 -127.71945 0.0021200234 0.0021306107 0.0022475049 0.0019819545 -127.71945 0 402000 -127.71945 -127.71945 -3.0498335e-07 -8.7202315e-07 5.9709412e-08 -1.0263631e-07 -127.71945 0 402094 -127.71945 -127.71945 -1.8385924e-09 3.0441629e-09 -9.7033665e-10 -7.5896036e-09 -127.71945 0 Loop time of 1.88021 on 1 procs for 917 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 = -127.713840115 -127.719449568 -127.719449568 Force two-norm initial, final = 1.08842 2.27371e-11 Force max component initial, final = 1.03869 1.56122e-11 Final line search alpha, max atom move = 1 1.56122e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 77.41 Neigh | 0.15331 | 0.15331 | 0.15331 | 0.0 | 8.15 Comm | 0.095991 | 0.095991 | 0.095991 | 0.0 | 5.11 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.05 Other | | 0.1743 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51809 ave 51809 max 51809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51809 Ave neighs/atom = 446.629 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 : 402094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402094 -127.65216 -127.65216 168.45248 -60.950805 66.591733 499.71653 -127.65216 0 402100 -127.65564 -127.65564 -93.346774 -149.55038 -63.044291 -67.445646 -127.65564 0 402200 -127.65743 -127.65743 -3.9048499 2.6879671 -8.7003041 -5.7022127 -127.65743 0 402300 -127.65744 -127.65744 -0.31192667 -0.51230206 -0.51914468 0.095666728 -127.65744 0 402400 -127.65744 -127.65744 0.19988768 -0.31481039 0.76277422 0.1516992 -127.65744 0 402500 -127.65744 -127.65744 -0.41638838 -0.39267511 -0.1768211 -0.67966893 -127.65744 0 402600 -127.65744 -127.65744 0.027569266 0.084258574 -0.061107829 0.059557052 -127.65744 0 402700 -127.65744 -127.65744 0.01273487 -0.05446541 0.013864986 0.078805034 -127.65744 0 402800 -127.65744 -127.65744 -0.12313142 -0.11205072 -0.14626926 -0.11107427 -127.65744 0 402900 -127.65744 -127.65744 0.0038743231 0.0033485363 0.0026847226 0.0055897103 -127.65744 0 403000 -127.65744 -127.65744 7.3877277e-05 0.00021609137 0.00014103682 -0.00013549636 -127.65744 0 403100 -127.65744 -127.65744 2.717776e-07 -1.8882718e-06 -5.8530147e-07 3.288906e-06 -127.65744 0 403196 -127.65744 -127.65744 6.6270373e-09 3.9792416e-09 5.6969111e-09 1.0204959e-08 -127.65744 0 Loop time of 3.18709 on 1 procs for 1102 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.652155801 -127.657437495 -127.657437495 Force two-norm initial, final = 1.07219 3.60367e-11 Force max component initial, final = 1.02839 2.10003e-11 Final line search alpha, max atom move = 1 2.10003e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5979 | 2.5979 | 2.5979 | 0.0 | 81.51 Neigh | 0.093207 | 0.093207 | 0.093207 | 0.0 | 2.92 Comm | 0.087 | 0.087 | 0.087 | 0.0 | 2.73 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.04 Other | | 0.4075 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51777 ave 51777 max 51777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51777 Ave neighs/atom = 446.353 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 : 403196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403196 -127.59805 -127.59805 146.76349 -58.273203 56.250005 442.31367 -127.59805 0 403200 -127.59881 -127.59881 -266.27958 -431.4621 -456.11044 88.733793 -127.59881 0 403300 -127.6022 -127.6022 -2.0734089 -4.4094796 -3.3301819 1.5194346 -127.6022 0 403400 -127.60226 -127.60226 0.10807923 0.38463005 0.44860716 -0.50899952 -127.60226 0 403500 -127.60226 -127.60226 -0.4004954 -0.79055725 -0.59225069 0.18132175 -127.60226 0 403600 -127.60226 -127.60226 -0.37220224 -0.63693619 -0.14012284 -0.33954769 -127.60226 0 403700 -127.60226 -127.60226 -0.050418349 -0.048118659 -0.079750962 -0.023385426 -127.60226 0 403800 -127.60226 -127.60226 -0.0090172207 -6.9195394e-05 0.020472453 -0.047454919 -127.60226 0 403900 -127.60226 -127.60226 -0.061205095 -0.24690128 0.27330512 -0.21001913 -127.60226 0 404000 -127.60226 -127.60226 -0.00013345508 -0.00073247541 0.00072400744 -0.00039189728 -127.60226 0 404100 -127.60226 -127.60226 -5.1661562e-06 8.061974e-06 -3.6030773e-05 1.2470331e-05 -127.60226 0 404200 -127.60226 -127.60226 1.724637e-09 -1.7778007e-08 -2.0401138e-08 4.3353056e-08 -127.60226 0 404300 -127.60226 -127.60226 -1.2653353e-08 -1.7186291e-08 -1.2432135e-08 -8.3416325e-09 -127.60226 0 404330 -127.60226 -127.60226 -2.4110294e-08 -3.6488503e-08 -5.777164e-09 -3.0065215e-08 -127.60226 0 Loop time of 2.11595 on 1 procs for 1134 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 = -127.598053129 -127.602261435 -127.602261435 Force two-norm initial, final = 0.949909 9.83176e-11 Force max component initial, final = 0.910602 7.51512e-11 Final line search alpha, max atom move = 1 7.51512e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6758 | 1.6758 | 1.6758 | 0.0 | 79.20 Neigh | 0.15318 | 0.15318 | 0.15318 | 0.0 | 7.24 Comm | 0.079104 | 0.079104 | 0.079104 | 0.0 | 3.74 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.06 Other | | 0.2062 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51769 ave 51769 max 51769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51769 Ave neighs/atom = 446.284 Neighbor list builds = 138 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 : 404330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404330 -127.55299 -127.55299 125.02117 -45.297755 46.60734 373.75393 -127.55299 0 404400 -127.55594 -127.55594 -5.9384205 -5.0367937 6.5542182 -19.332686 -127.55594 0 404500 -127.556 -127.556 0.26589797 -0.076446001 0.51667746 0.35746246 -127.556 0 404600 -127.556 -127.556 0.13143367 0.70338096 0.21927745 -0.52835739 -127.556 0 404700 -127.556 -127.556 -0.045879111 0.25261634 -0.4714073 0.081153626 -127.556 0 404791 -127.556 -127.556 0.00036826009 0.003364215 -0.002224824 -3.461069e-05 -127.556 0 Loop time of 0.850924 on 1 procs for 461 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 = -127.552989871 -127.55599804 -127.55599804 Force two-norm initial, final = 0.801302 8.5968e-06 Force max component initial, final = 0.76972 6.93078e-06 Final line search alpha, max atom move = 1 6.93078e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66278 | 0.66278 | 0.66278 | 0.0 | 77.89 Neigh | 0.0773 | 0.0773 | 0.0773 | 0.0 | 9.08 Comm | 0.030611 | 0.030611 | 0.030611 | 0.0 | 3.60 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.06 Other | | 0.07961 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 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 : 404791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404791 -127.5177 -127.5177 96.909766 -38.485389 35.30481 293.90988 -127.5177 0 404800 -127.51899 -127.51899 101.15566 168.33559 19.882806 115.24859 -127.51899 0 404900 -127.51957 -127.51957 -0.63890825 -0.47955153 -0.50628206 -0.93089116 -127.51957 0 405000 -127.51958 -127.51958 -0.69993274 -1.4733365 -0.17864876 -0.44781292 -127.51958 0 405100 -127.51958 -127.51958 0.0019656473 -0.0072533518 0.010196745 0.0029535485 -127.51958 0 405200 -127.51958 -127.51958 8.217766e-05 6.9118529e-05 0.00020846482 -3.1050365e-05 -127.51958 0 405300 -127.51958 -127.51958 1.6914974e-07 1.5155653e-07 2.0182217e-07 1.5407052e-07 -127.51958 0 405325 -127.51958 -127.51958 -2.3545906e-08 -1.729039e-08 -3.9376603e-08 -1.3970724e-08 -127.51958 0 Loop time of 0.971807 on 1 procs for 534 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.517699126 -127.519577332 -127.519577332 Force two-norm initial, final = 0.630493 9.36543e-11 Force max component initial, final = 0.605468 8.1135e-11 Final line search alpha, max atom move = 1 8.1135e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76452 | 0.76452 | 0.76452 | 0.0 | 78.67 Neigh | 0.079514 | 0.079514 | 0.079514 | 0.0 | 8.18 Comm | 0.03347 | 0.03347 | 0.03347 | 0.0 | 3.44 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.06 Other | | 0.09357 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 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 : 405325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405325 -127.49236 -127.49236 69.384711 -29.832652 25.546636 212.44015 -127.49236 0 405400 -127.49332 -127.49332 -5.4171058 -10.29975 -7.4387446 1.487177 -127.49332 0 405500 -127.49334 -127.49334 0.13651889 0.32952035 -0.04308307 0.1231194 -127.49334 0 405600 -127.49334 -127.49334 -0.084664264 -0.23859379 -0.015135854 -0.00026314908 -127.49334 0 405700 -127.49334 -127.49334 0.028426674 -0.021388709 0.07105329 0.035615441 -127.49334 0 405800 -127.49334 -127.49334 3.0823745e-05 4.857033e-05 2.8868521e-05 1.5032384e-05 -127.49334 0 405900 -127.49334 -127.49334 7.8928005e-08 1.0060315e-07 9.3457484e-08 4.2723379e-08 -127.49334 0 405968 -127.49334 -127.49334 1.7842216e-07 1.4662426e-07 2.392337e-07 1.4940852e-07 -127.49334 0 Loop time of 1.20899 on 1 procs for 643 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 = -127.49235538 -127.493338009 -127.493338009 Force two-norm initial, final = 0.456097 6.63413e-10 Force max component initial, final = 0.437741 4.93028e-10 Final line search alpha, max atom move = 1 4.93028e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94833 | 0.94833 | 0.94833 | 0.0 | 78.44 Neigh | 0.086815 | 0.086815 | 0.086815 | 0.0 | 7.18 Comm | 0.039953 | 0.039953 | 0.039953 | 0.0 | 3.30 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.133 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 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 : 405968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405968 -127.47707 -127.47707 44.799623 -14.316921 15.587063 133.12873 -127.47707 0 406000 -127.47741 -127.47741 -39.152994 -54.126844 -24.276098 -39.05604 -127.47741 0 406100 -127.47745 -127.47745 -0.53838949 -0.7896955 -0.065368846 -0.76010413 -127.47745 0 406200 -127.47745 -127.47745 -0.20077301 -0.16289975 -0.075343299 -0.36407598 -127.47745 0 406300 -127.47745 -127.47745 -0.04284121 0.17102949 0.067815633 -0.36736876 -127.47745 0 406400 -127.47745 -127.47745 0.047581828 -0.047701747 -0.020485029 0.21093226 -127.47745 0 406500 -127.47745 -127.47745 0.013633849 0.027091664 -0.0039676234 0.017777506 -127.47745 0 406600 -127.47745 -127.47745 0.0011689772 0.0046041023 0.001750524 -0.0028476946 -127.47745 0 406647 -127.47745 -127.47745 -0.00088173968 -0.0008647563 -0.0017080095 -7.2453211e-05 -127.47745 0 Loop time of 1.10603 on 1 procs for 679 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.477073806 -127.477446136 -127.477446136 Force two-norm initial, final = 0.284206 5.27474e-06 Force max component initial, final = 0.274365 3.52041e-06 Final line search alpha, max atom move = 1 3.52041e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89736 | 0.89736 | 0.89736 | 0.0 | 81.13 Neigh | 0.054305 | 0.054305 | 0.054305 | 0.0 | 4.91 Comm | 0.039669 | 0.039669 | 0.039669 | 0.0 | 3.59 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.07 Other | | 0.1138 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 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 : 406647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406647 -127.47182 -127.47182 15.137075 -6.1441362 6.2743539 45.281008 -127.47182 0 406700 -127.47187 -127.47187 -2.8934062 -3.4112944 -2.7885259 -2.4803982 -127.47187 0 406800 -127.47187 -127.47187 -0.020622734 -0.020409211 -0.02037047 -0.021088523 -127.47187 0 406900 -127.47187 -127.47187 -0.00022969557 -0.0003187285 -0.00014654039 -0.00022381781 -127.47187 0 407000 -127.47187 -127.47187 -3.3995838e-07 -1.3590506e-06 -3.0478444e-06 3.3870199e-06 -127.47187 0 407100 -127.47187 -127.47187 -1.1086158e-09 -6.6335914e-10 3.7662041e-10 -3.0391086e-09 -127.47187 0 407173 -127.47187 -127.47187 9.5638082e-10 -1.1245848e-10 2.3203937e-09 6.6120722e-10 -127.47187 0 Loop time of 0.8401 on 1 procs for 526 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 = -127.471823891 -127.471869947 -127.471869947 Force two-norm initial, final = 0.0973615 5.19184e-12 Force max component initial, final = 0.0933303 4.78281e-12 Final line search alpha, max atom move = 1 4.78281e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70405 | 0.70405 | 0.70405 | 0.0 | 83.81 Neigh | 0.01807 | 0.01807 | 0.01807 | 0.0 | 2.15 Comm | 0.02929 | 0.02929 | 0.02929 | 0.0 | 3.49 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.07 Other | | 0.08802 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51717 ave 51717 max 51717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51717 Ave neighs/atom = 445.836 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407173 -127.47654 -127.47654 -14.344356 3.5925478 -6.2836931 -40.341922 -127.47654 0 407200 -127.47657 -127.47657 -0.51003981 -0.33466719 -0.65329177 -0.54216048 -127.47657 0 407300 -127.47657 -127.47657 0.010388558 -0.040523077 0.073524116 -0.0018353646 -127.47657 0 407400 -127.47657 -127.47657 0.0096906792 0.017542393 -0.009725758 0.021255403 -127.47657 0 407500 -127.47657 -127.47657 0.0031136139 0.0041897767 -0.0013246419 0.0064757068 -127.47657 0 407600 -127.47657 -127.47657 -2.3129458e-05 0.00062453267 0.001305005 -0.0019989261 -127.47657 0 407700 -127.47657 -127.47657 4.9626086e-07 9.9374531e-07 -8.1719175e-07 1.312229e-06 -127.47657 0 407800 -127.47657 -127.47657 -2.340134e-08 -3.353671e-07 3.2887559e-07 -6.3712514e-08 -127.47657 0 407859 -127.47657 -127.47657 1.5104402e-08 2.1829621e-08 1.466179e-08 8.8217952e-09 -127.47657 0 Loop time of 1.12156 on 1 procs for 686 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.476538817 -127.476571174 -127.476571174 Force two-norm initial, final = 0.0861599 6.30247e-11 Force max component initial, final = 0.0831534 4.49938e-11 Final line search alpha, max atom move = 1 4.49938e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94148 | 0.94148 | 0.94148 | 0.0 | 83.94 Neigh | 0.021086 | 0.021086 | 0.021086 | 0.0 | 1.88 Comm | 0.039032 | 0.039032 | 0.039032 | 0.0 | 3.48 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.07 Other | | 0.1189 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 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 : 407859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407859 -127.49125 -127.49125 -38.59524 16.95762 -13.800418 -118.94292 -127.49125 0 407900 -127.49155 -127.49155 -3.1574137 12.469937 -12.433578 -9.5086 -127.49155 0 408000 -127.49157 -127.49157 -1.1844505 -0.94415999 -6.8979434 4.2887518 -127.49157 0 408100 -127.49157 -127.49157 0.14280645 0.46759299 -0.026151262 -0.013022391 -127.49157 0 408200 -127.49157 -127.49157 -0.30974946 -0.81476233 0.068365848 -0.1828519 -127.49157 0 408300 -127.49157 -127.49157 -0.080733421 -0.055170932 -0.013133342 -0.17389599 -127.49157 0 408400 -127.49157 -127.49157 -0.0017115904 -0.0050913522 0.002534554 -0.0025779731 -127.49157 0 408500 -127.49157 -127.49157 -0.0015206229 -7.7339343e-05 0.0013945693 -0.0058790988 -127.49157 0 408600 -127.49157 -127.49157 0.00047716633 0.00072889768 0.00084204625 -0.00013944495 -127.49157 0 408639 -127.49157 -127.49157 -5.6165922e-08 -7.9702532e-07 8.7868718e-07 -2.5015963e-07 -127.49157 0 Loop time of 1.45392 on 1 procs for 780 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 = -127.49125447 -127.491567232 -127.491567232 Force two-norm initial, final = 0.254929 3.04596e-09 Force max component initial, final = 0.245158 1.81093e-09 Final line search alpha, max atom move = 1 1.81093e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1666 | 1.1666 | 1.1666 | 0.0 | 80.24 Neigh | 0.082801 | 0.082801 | 0.082801 | 0.0 | 5.70 Comm | 0.04635 | 0.04635 | 0.04635 | 0.0 | 3.19 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.06 Other | | 0.1571 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51741 ave 51741 max 51741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51741 Ave neighs/atom = 446.043 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 : 408639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408639 -127.51599 -127.51599 -61.998328 25.977392 -22.017964 -189.95441 -127.51599 0 408700 -127.51683 -127.51683 -1.3915212 2.5095352 -19.148315 12.464216 -127.51683 0 408800 -127.51685 -127.51685 -0.41092711 -0.44508253 -0.67281342 -0.11488537 -127.51685 0 408900 -127.51685 -127.51685 -0.42747619 -0.089717348 -0.65215639 -0.54055483 -127.51685 0 409000 -127.51685 -127.51685 -0.0025259247 0.0021878445 -0.034283092 0.024517473 -127.51685 0 409100 -127.51685 -127.51685 -0.00053688971 -0.0012523958 -0.0026144085 0.0022561351 -127.51685 0 409200 -127.51685 -127.51685 -4.5860546e-05 1.1527132e-05 0.00033256584 -0.00048167461 -127.51685 0 409300 -127.51685 -127.51685 -1.6489252e-06 4.4135087e-06 -3.9043058e-06 -5.4559785e-06 -127.51685 0 409400 -127.51685 -127.51685 -3.9153193e-08 -1.39552e-08 7.3869472e-09 -1.1089133e-07 -127.51685 0 409434 -127.51685 -127.51685 1.3296455e-08 1.8176254e-09 -3.751747e-08 7.5589209e-08 -127.51685 0 Loop time of 1.57633 on 1 procs for 795 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 = -127.51599202 -127.516854025 -127.516854025 Force two-norm initial, final = 0.407517 1.74645e-10 Force max component initial, final = 0.391482 1.55785e-10 Final line search alpha, max atom move = 1 1.55785e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3018 | 1.3018 | 1.3018 | 0.0 | 82.58 Neigh | 0.073734 | 0.073734 | 0.073734 | 0.0 | 4.68 Comm | 0.049018 | 0.049018 | 0.049018 | 0.0 | 3.11 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.06 Other | | 0.1507 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 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 : 409434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409434 -127.55065 -127.55065 -87.217998 31.872535 -31.448991 -262.07754 -127.55065 0 409500 -127.55225 -127.55225 -8.2626953 -16.829133 -15.722333 7.7633798 -127.55225 0 409600 -127.55232 -127.55232 0.051125829 0.081662397 -0.13614419 0.20785928 -127.55232 0 409700 -127.55232 -127.55232 -0.0015079325 0.0088549898 -0.011580264 -0.001798523 -127.55232 0 409800 -127.55232 -127.55232 0.00773522 0.0065735397 0.010020893 0.0066112273 -127.55232 0 409900 -127.55232 -127.55232 3.3368097e-07 1.9465011e-07 5.1914507e-07 2.8724774e-07 -127.55232 0 410000 -127.55232 -127.55232 5.5132139e-09 7.6939533e-09 7.343127e-09 1.5025614e-09 -127.55232 0 410100 -127.55232 -127.55232 -5.7068745e-09 -1.7449111e-08 -1.0239997e-08 1.0568484e-08 -127.55232 0 410145 -127.55232 -127.55232 1.9045931e-09 1.8585394e-09 2.2417232e-09 1.6135166e-09 -127.55232 0 Loop time of 1.74409 on 1 procs for 711 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 = -127.550648859 -127.552321278 -127.552321278 Force two-norm initial, final = 0.561471 8.15224e-12 Force max component initial, final = 0.540033 4.61828e-12 Final line search alpha, max atom move = 1 4.61828e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3053 | 1.3053 | 1.3053 | 0.0 | 74.84 Neigh | 0.24606 | 0.24606 | 0.24606 | 0.0 | 14.11 Comm | 0.044638 | 0.044638 | 0.044638 | 0.0 | 2.56 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.04 Other | | 0.1472 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410145 -127.59506 -127.59506 -107.25008 40.945656 -37.922816 -324.77309 -127.59506 0 410200 -127.59764 -127.59764 -13.843596 -21.887806 -24.954857 5.3118737 -127.59764 0 410300 -127.59771 -127.59771 -0.038021953 0.045258281 -0.048993666 -0.11033047 -127.59771 0 410400 -127.59771 -127.59771 -0.13870657 0.22018861 -0.27749438 -0.35881393 -127.59771 0 410500 -127.59771 -127.59771 0.0056500061 0.0075709019 0.05103338 -0.041654264 -127.59771 0 410600 -127.59771 -127.59771 -0.033304675 -0.036277387 -0.032145333 -0.031491305 -127.59771 0 410700 -127.59771 -127.59771 0.0019943097 0.0027462744 0.0033731113 -0.00013645645 -127.59771 0 410800 -127.59771 -127.59771 -0.00012090932 0.00060119922 0.0001243053 -0.0010882325 -127.59771 0 410835 -127.59771 -127.59771 -3.0039937e-05 6.9165838e-05 0.00021766642 -0.00037695206 -127.59771 0 Loop time of 1.54947 on 1 procs for 690 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 = -127.595057318 -127.597710917 -127.597710917 Force two-norm initial, final = 0.696211 1.24359e-06 Force max component initial, final = 0.669065 7.76573e-07 Final line search alpha, max atom move = 1 7.76573e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2129 | 1.2129 | 1.2129 | 0.0 | 78.28 Neigh | 0.188 | 0.188 | 0.188 | 0.0 | 12.13 Comm | 0.045012 | 0.045012 | 0.045012 | 0.0 | 2.91 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.05 Other | | 0.1027 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51815 ave 51815 max 51815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51815 Ave neighs/atom = 446.681 Neighbor list builds = 94 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 : 410835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410835 -127.64843 -127.64843 -124.82411 50.370989 -44.434196 -380.40912 -127.64843 0 410900 -127.65207 -127.65207 -2.7759102 -0.88116703 -3.7471297 -3.699434 -127.65207 0 411000 -127.65214 -127.65214 1.0480529 2.1201412 0.9586606 0.065357028 -127.65214 0 411100 -127.65214 -127.65214 -0.68122139 -0.69319901 -0.065546744 -1.2849184 -127.65214 0 411200 -127.65214 -127.65214 -0.15267743 -0.1806986 -0.058484937 -0.21884875 -127.65214 0 411300 -127.65214 -127.65214 -0.00073277528 -0.004012113 0.0057033197 -0.0038895326 -127.65214 0 411400 -127.65214 -127.65214 -4.1234271e-05 0.0021251464 -0.00071425563 -0.0015345936 -127.65214 0 411500 -127.65214 -127.65214 -7.7151284e-05 -8.3362664e-05 -0.0001515884 3.4972115e-06 -127.65214 0 411600 -127.65214 -127.65214 1.9331381e-07 1.8349472e-07 1.6139399e-07 2.3505271e-07 -127.65214 0 411698 -127.65214 -127.65214 -1.1814744e-09 1.4405404e-08 -2.0309585e-09 -1.5918869e-08 -127.65214 0 Loop time of 1.38793 on 1 procs for 863 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.648427211 -127.652141863 -127.652141863 Force two-norm initial, final = 0.816122 4.63833e-11 Force max component initial, final = 0.783453 3.2786e-11 Final line search alpha, max atom move = 1 3.2786e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 78.38 Neigh | 0.11268 | 0.11268 | 0.11268 | 0.0 | 8.12 Comm | 0.051156 | 0.051156 | 0.051156 | 0.0 | 3.69 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.06 Other | | 0.1351 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 110 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 : 411698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411698 -127.709 -127.709 -142.32631 53.445395 -55.536363 -424.88797 -127.709 0 411700 -127.70925 -127.70925 -50.653628 -73.501629 -67.697711 -10.761544 -127.70925 0 411800 -127.71365 -127.71365 -3.2207587 -3.3243822 -5.95195 -0.38594396 -127.71365 0 411900 -127.71368 -127.71368 -0.9203304 -2.1658602 -0.26859801 -0.32653301 -127.71368 0 412000 -127.71368 -127.71368 0.3309195 0.31530827 0.23206509 0.44538513 -127.71368 0 412100 -127.71368 -127.71368 -0.0059043094 0.066168835 0.003400499 -0.087282262 -127.71368 0 412200 -127.71368 -127.71368 0.00016168613 0.00028789619 0.00096541194 -0.00076824974 -127.71368 0 412300 -127.71368 -127.71368 3.2991584e-07 2.4212585e-07 8.5481964e-07 -1.0719796e-07 -127.71368 0 412400 -127.71368 -127.71368 4.7508247e-08 9.1028762e-08 -1.1627861e-07 1.6777459e-07 -127.71368 0 412432 -127.71368 -127.71368 2.4243742e-07 1.6615803e-07 2.3035229e-07 3.3080193e-07 -127.71368 0 Loop time of 1.15413 on 1 procs for 734 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.709002158 -127.713679872 -127.713679872 Force two-norm initial, final = 0.911968 9.03313e-10 Force max component initial, final = 0.874765 6.81089e-10 Final line search alpha, max atom move = 1 6.81089e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89634 | 0.89634 | 0.89634 | 0.0 | 77.66 Neigh | 0.10376 | 0.10376 | 0.10376 | 0.0 | 8.99 Comm | 0.042425 | 0.042425 | 0.042425 | 0.0 | 3.68 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.06 Other | | 0.1107 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412432 -127.77352 -127.77352 -148.45311 56.167343 -62.448024 -439.07865 -127.77352 0 412500 -127.77847 -127.77847 -6.1747477 -11.117708 -4.9724393 -2.4340955 -127.77847 0 412600 -127.7786 -127.7786 -0.28064135 -0.54715094 -0.35486037 0.060087273 -127.7786 0 412700 -127.7786 -127.7786 1.1272744 2.3968873 -0.035749243 1.0206851 -127.7786 0 412800 -127.7786 -127.7786 0.0070191925 0.013635491 0.014170069 -0.0067479831 -127.7786 0 412900 -127.7786 -127.7786 -0.003375819 -0.0075899296 -0.0023479213 -0.00018960619 -127.7786 0 413000 -127.7786 -127.7786 -0.0030836699 0.0012227357 6.0013865e-05 -0.010533759 -127.7786 0 413100 -127.7786 -127.7786 0.00070921196 0.002014107 0.0010172513 -0.00090372241 -127.7786 0 413200 -127.7786 -127.7786 1.0169906e-05 2.2805191e-05 -7.1746938e-07 8.4219967e-06 -127.7786 0 413300 -127.7786 -127.7786 4.0361318e-08 2.3960755e-08 3.4017064e-08 6.3106134e-08 -127.7786 0 413400 -127.7786 -127.7786 8.202201e-09 5.1603518e-09 1.6743649e-08 2.702602e-09 -127.7786 0 413423 -127.7786 -127.7786 1.1948665e-08 4.5900833e-09 1.4643456e-08 1.6612457e-08 -127.7786 0 Loop time of 1.49253 on 1 procs for 991 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 = -127.773519318 -127.778602954 -127.778602954 Force two-norm initial, final = 0.944193 4.66933e-11 Force max component initial, final = 0.903642 3.4191e-11 Final line search alpha, max atom move = 1 3.4191e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1955 | 1.1955 | 1.1955 | 0.0 | 80.10 Neigh | 0.10027 | 0.10027 | 0.10027 | 0.0 | 6.72 Comm | 0.053954 | 0.053954 | 0.053954 | 0.0 | 3.61 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.07 Other | | 0.1416 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 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 : 413423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413423 -127.83578 -127.83578 -138.75499 58.850788 -64.183422 -410.93233 -127.83578 0 413500 -127.84024 -127.84024 12.596896 32.088238 -6.9109039 12.613355 -127.84024 0 413600 -127.84032 -127.84032 -1.211666 -0.56580054 0.0032229485 -3.0724205 -127.84032 0 413700 -127.84032 -127.84032 -0.31349907 0.11248111 0.30572234 -1.3587007 -127.84032 0 413800 -127.84032 -127.84032 0.00049828477 0.0029501096 0.0068114459 -0.0082667012 -127.84032 0 413900 -127.84032 -127.84032 3.8214373e-05 0.00028748127 -0.00022001356 4.7175409e-05 -127.84032 0 414000 -127.84032 -127.84032 1.8239311e-05 6.5942227e-05 -2.593906e-05 1.4714767e-05 -127.84032 0 414100 -127.84032 -127.84032 5.5367122e-08 2.3585742e-07 2.6145862e-08 -9.5901915e-08 -127.84032 0 414200 -127.84032 -127.84032 1.7729861e-07 3.2099321e-07 4.455835e-08 1.6634428e-07 -127.84032 0 414220 -127.84032 -127.84032 -1.1424189e-09 -8.7405747e-09 7.8355352e-09 -2.5222172e-09 -127.84032 0 Loop time of 1.29775 on 1 procs for 797 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 = -127.835784064 -127.840323388 -127.840323388 Force two-norm initial, final = 0.887391 2.78123e-11 Force max component initial, final = 0.845395 1.79726e-11 Final line search alpha, max atom move = 1 1.79726e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99783 | 0.99783 | 0.99783 | 0.0 | 76.89 Neigh | 0.12771 | 0.12771 | 0.12771 | 0.0 | 9.84 Comm | 0.048283 | 0.048283 | 0.048283 | 0.0 | 3.72 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.1229 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 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 : 414220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414220 -127.88643 -127.88643 -114.01078 54.429314 -63.841396 -332.62027 -127.88643 0 414300 -127.88928 -127.88928 -0.17078638 10.194904 -1.0563214 -9.6509415 -127.88928 0 414400 -127.88934 -127.88934 -1.7705916 -1.4842093 -2.1364685 -1.6910971 -127.88934 0 414500 -127.88934 -127.88934 -0.32275927 -0.6144194 -0.64813976 0.29428136 -127.88934 0 414600 -127.88934 -127.88934 -0.00034180343 -0.00066994575 -2.2010552e-05 -0.00033345398 -127.88934 0 414700 -127.88934 -127.88934 -2.4271174e-06 -1.5807956e-06 1.1134465e-05 -1.6835021e-05 -127.88934 0 414800 -127.88934 -127.88934 -6.9476108e-09 -7.8266765e-09 1.2132458e-09 -1.4229402e-08 -127.88934 0 414883 -127.88934 -127.88934 -2.4640352e-10 -2.0278318e-10 -8.9893631e-10 3.6250892e-10 -127.88934 0 Loop time of 1.25232 on 1 procs for 663 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 = -127.886434845 -127.889344575 -127.889344575 Force two-norm initial, final = 0.723927 4.66911e-12 Force max component initial, final = 0.684051 1.84839e-12 Final line search alpha, max atom move = 1 1.84839e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95165 | 0.95165 | 0.95165 | 0.0 | 75.99 Neigh | 0.11955 | 0.11955 | 0.11955 | 0.0 | 9.55 Comm | 0.045324 | 0.045324 | 0.045324 | 0.0 | 3.62 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.05 Other | | 0.135 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 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 : 414883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414883 -127.91372 -127.91372 -58.477706 50.634769 -53.596245 -172.47164 -127.91372 0 414900 -127.9144 -127.9144 -30.144993 0.75425155 -79.904071 -11.28516 -127.9144 0 415000 -127.91451 -127.91451 -2.9079662 -4.0621311 -0.10235234 -4.5594151 -127.91451 0 415100 -127.91451 -127.91451 -0.13887892 -0.61451061 -0.80264414 1.000518 -127.91451 0 415200 -127.91451 -127.91451 -0.0011895797 0.016642927 -0.10501005 0.084798381 -127.91451 0 415300 -127.91451 -127.91451 0.0048161344 -0.064873444 0.035817067 0.04350478 -127.91451 0 415400 -127.91451 -127.91451 0.00024590492 0.0016168238 -0.0020579006 0.0011787916 -127.91451 0 415500 -127.91451 -127.91451 4.6218317e-05 4.0247325e-05 5.8152868e-05 4.0254758e-05 -127.91451 0 415600 -127.91451 -127.91451 -5.2133492e-08 -4.9214089e-07 -5.2142687e-07 8.5716728e-07 -127.91451 0 415700 -127.91451 -127.91451 4.9904782e-11 -4.6671887e-09 -3.3181605e-09 8.1350635e-09 -127.91451 0 415727 -127.91451 -127.91451 2.8344677e-09 -2.0865806e-09 1.5280939e-09 9.0618898e-09 -127.91451 0 Loop time of 1.9198 on 1 procs for 844 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 = -127.913719644 -127.914514602 -127.914514602 Force two-norm initial, final = 0.39518 3.494e-11 Force max component initial, final = 0.354601 1.86319e-11 Final line search alpha, max atom move = 1 1.86319e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5474 | 1.5474 | 1.5474 | 0.0 | 80.60 Neigh | 0.10197 | 0.10197 | 0.10197 | 0.0 | 5.31 Comm | 0.079877 | 0.079877 | 0.079877 | 0.0 | 4.16 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.04 Other | | 0.1895 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 415727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415727 -127.90761 -127.90761 18.849988 42.765105 -33.241549 47.026409 -127.90761 0 415800 -127.90767 -127.90767 1.8985664 1.7016449 0.60492827 3.3891259 -127.90767 0 415900 -127.90767 -127.90767 -0.59633324 -0.35648613 -0.46227469 -0.9702389 -127.90767 0 416000 -127.90767 -127.90767 -0.19641087 0.56154846 -0.4937132 -0.65706786 -127.90767 0 416100 -127.90767 -127.90767 0.043945209 0.055950253 0.070121071 0.0057643026 -127.90767 0 416200 -127.90767 -127.90767 9.5991012e-05 -0.00042539567 -0.0019170516 0.0026304203 -127.90767 0 416300 -127.90767 -127.90767 -1.7244956e-05 -0.00018765792 0.00019702013 -6.1097074e-05 -127.90767 0 416400 -127.90767 -127.90767 1.7560853e-07 1.3537007e-06 4.535552e-07 -1.2804303e-06 -127.90767 0 416500 -127.90767 -127.90767 2.7739403e-10 1.1471404e-09 5.1255098e-10 -8.2750932e-10 -127.90767 0 416593 -127.90767 -127.90767 -4.3366603e-09 -5.1828864e-09 -5.7050089e-09 -2.1220855e-09 -127.90767 0 Loop time of 1.84771 on 1 procs for 866 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 = -127.907613931 -127.907669564 -127.907669564 Force two-norm initial, final = 0.149177 1.66834e-11 Force max component initial, final = 0.0966732 1.1729e-11 Final line search alpha, max atom move = 1 1.1729e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4829 | 1.4829 | 1.4829 | 0.0 | 80.26 Neigh | 0.084092 | 0.084092 | 0.084092 | 0.0 | 4.55 Comm | 0.057731 | 0.057731 | 0.057731 | 0.0 | 3.12 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.05 Other | | 0.2219 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 416593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416593 -127.86652 -127.86652 98.722008 25.036076 -11.707159 282.83711 -127.86652 0 416600 -127.86778 -127.86778 2.6705389 4.0281415 -9.7670137 13.750489 -127.86778 0 416700 -127.86841 -127.86841 4.5131194 -9.6965177 18.259217 4.9766586 -127.86841 0 416800 -127.86842 -127.86842 -0.15479387 0.096518004 -0.01635386 -0.54454575 -127.86842 0 416900 -127.86842 -127.86842 -0.040766354 0.0021200423 -0.12102462 -0.003394482 -127.86842 0 417000 -127.86842 -127.86842 0.19524802 0.12377224 -0.20337165 0.66534347 -127.86842 0 417100 -127.86842 -127.86842 0.015966113 0.014716476 0.054332988 -0.021151125 -127.86842 0 417200 -127.86842 -127.86842 -0.0013653402 0.010398876 0.0021068836 -0.01660178 -127.86842 0 417300 -127.86842 -127.86842 -0.032129585 0.20008325 0.16782347 -0.46429548 -127.86842 0 417400 -127.86842 -127.86842 -0.0011341787 -0.0011895942 -0.00076508937 -0.0014478525 -127.86842 0 417500 -127.86842 -127.86842 -4.1654905e-06 -1.7123379e-06 -3.7271837e-06 -7.0569499e-06 -127.86842 0 417600 -127.86842 -127.86842 -2.1631864e-07 -3.0018959e-07 -1.8192791e-07 -1.6683843e-07 -127.86842 0 417700 -127.86842 -127.86842 -9.3402351e-09 2.0213767e-08 -3.5892424e-08 -1.2342049e-08 -127.86842 0 417800 -127.86842 -127.86842 4.1168079e-09 7.398884e-10 3.619709e-09 7.9908264e-09 -127.86842 0 417855 -127.86842 -127.86842 9.0088963e-09 5.6199943e-09 5.315987e-09 1.6090708e-08 -127.86842 0 Loop time of 2.85637 on 1 procs for 1262 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 = -127.866518608 -127.868421821 -127.868421821 Force two-norm initial, final = 0.601156 3.87949e-11 Force max component initial, final = 0.581458 3.30777e-11 Final line search alpha, max atom move = 1 3.30777e-11 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3597 | 2.3597 | 2.3597 | 0.0 | 82.61 Neigh | 0.064825 | 0.064825 | 0.064825 | 0.0 | 2.27 Comm | 0.094826 | 0.094826 | 0.094826 | 0.0 | 3.32 Output | 0.012565 | 0.012565 | 0.012565 | 0.0 | 0.44 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.04 Other | | 0.3232 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 417855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417855 -127.7994 -127.7994 165.55117 6.1866253 9.445988 481.02089 -127.7994 0 417900 -127.80448 -127.80448 -9.8158655 -6.8558677 -12.11153 -10.480199 -127.80448 0 418000 -127.80467 -127.80467 -0.6298096 1.381185 -1.8297072 -1.4409066 -127.80467 0 418100 -127.80468 -127.80468 0.2761283 0.067365308 0.033111659 0.72790793 -127.80468 0 418200 -127.80468 -127.80468 -0.295027 -0.34043374 -0.4335341 -0.11111315 -127.80468 0 418300 -127.80468 -127.80468 -0.018954874 0.0036129493 -0.024288019 -0.036189553 -127.80468 0 418400 -127.80468 -127.80468 -0.016946665 -0.017088513 -0.0093912956 -0.024360186 -127.80468 0 418480 -127.80468 -127.80468 0.0028503767 0.0025801986 0.0034029806 0.0025679509 -127.80468 0 Loop time of 1.8042 on 1 procs for 625 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.799404985 -127.804677741 -127.804677741 Force two-norm initial, final = 1.01809 1.36432e-05 Force max component initial, final = 0.989092 6.99962e-06 Final line search alpha, max atom move = 1 6.99962e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.369 | 1.369 | 1.369 | 0.0 | 75.88 Neigh | 0.1751 | 0.1751 | 0.1751 | 0.0 | 9.71 Comm | 0.052554 | 0.052554 | 0.052554 | 0.0 | 2.91 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.03 Other | | 0.2068 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 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 : 418480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418480 -127.71997 -127.71997 202.12883 -18.009022 22.329035 602.06647 -127.71997 0 418500 -127.72701 -127.72701 -29.14917 -42.794761 -13.076714 -31.576037 -127.72701 0 418600 -127.72782 -127.72782 -2.4966538 36.052577 -9.3259977 -34.216541 -127.72782 0 418700 -127.72786 -127.72786 0.035336854 -0.1478075 0.060466251 0.19335181 -127.72786 0 418800 -127.72786 -127.72786 -0.039100122 0.050328062 -0.59813707 0.43050864 -127.72786 0 418900 -127.72786 -127.72786 0.0014220487 -0.0053323196 0.019923218 -0.010324752 -127.72786 0 419000 -127.72786 -127.72786 0.0014745671 0.0029511685 0.0013741801 9.8352717e-05 -127.72786 0 419100 -127.72786 -127.72786 0.00011696636 -8.1637142e-05 0.00011954891 0.00031298733 -127.72786 0 419176 -127.72786 -127.72786 2.7761322e-07 -9.7928305e-07 5.5611719e-07 1.2560055e-06 -127.72786 0 Loop time of 1.20575 on 1 procs for 696 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 = -127.719970834 -127.727856073 -127.727856073 Force two-norm initial, final = 1.27511 5.30628e-09 Force max component initial, final = 1.23843 2.58336e-09 Final line search alpha, max atom move = 1 2.58336e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93436 | 0.93436 | 0.93436 | 0.0 | 77.49 Neigh | 0.11669 | 0.11669 | 0.11669 | 0.0 | 9.68 Comm | 0.041528 | 0.041528 | 0.041528 | 0.0 | 3.44 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.06 Other | | 0.1123 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 419176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419176 -127.63902 -127.63902 218.25752 -26.162617 29.584794 651.35038 -127.63902 0 419200 -127.647 -127.647 54.613784 164.31999 -15.246775 14.768133 -127.647 0 419300 -127.64783 -127.64783 13.475475 22.579436 0.78721076 17.059778 -127.64783 0 419400 -127.64789 -127.64789 0.12801696 0.20403425 0.56674554 -0.38672891 -127.64789 0 419500 -127.64789 -127.64789 -0.33141402 -0.26235306 -0.54234671 -0.1895423 -127.64789 0 419600 -127.64789 -127.64789 -0.49816704 -0.35510325 -0.6169668 -0.52243107 -127.64789 0 419700 -127.64789 -127.64789 0.0064741244 -6.3190222e-05 0.024759601 -0.0052740376 -127.64789 0 419800 -127.64789 -127.64789 1.6697011e-07 -1.6309162e-07 -7.6865543e-07 1.4326574e-06 -127.64789 0 419900 -127.64789 -127.64789 -6.1107925e-08 -6.1842835e-08 -5.8677323e-08 -6.2803618e-08 -127.64789 0 420000 -127.64789 -127.64789 -3.5769011e-09 -1.0509281e-09 -7.6631995e-09 -2.0165756e-09 -127.64789 0 420016 -127.64789 -127.64789 -6.8719328e-09 -5.4311584e-09 -5.1390893e-09 -1.0045551e-08 -127.64789 0 Loop time of 1.51451 on 1 procs for 840 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 = -127.639017242 -127.647894301 -127.647894301 Force two-norm initial, final = 1.37955 3.35025e-11 Force max component initial, final = 1.34039 2.06711e-11 Final line search alpha, max atom move = 1 2.06711e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1321 | 1.1321 | 1.1321 | 0.0 | 74.75 Neigh | 0.13805 | 0.13805 | 0.13805 | 0.0 | 9.12 Comm | 0.096619 | 0.096619 | 0.096619 | 0.0 | 6.38 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.06 Other | | 0.1467 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 144 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 : 420016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420016 -127.56318 -127.56318 208.50665 -38.485908 30.670322 633.33555 -127.56318 0 420100 -127.57137 -127.57137 1.1782569 -7.6377368 -4.6908892 15.863397 -127.57137 0 420200 -127.57148 -127.57148 -0.92505904 0.59421615 -1.9939711 -1.3754222 -127.57148 0 420300 -127.57149 -127.57149 -0.59587111 -2.2611129 -0.24914305 0.72264259 -127.57149 0 420400 -127.57149 -127.57149 0.48823137 0.26960218 0.54660954 0.6484824 -127.57149 0 420495 -127.57149 -127.57149 0.010857637 -0.00038925236 0.025706912 0.007255252 -127.57149 0 Loop time of 0.813296 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.563180765 -127.571487854 -127.571487854 Force two-norm initial, final = 1.34284 7.87629e-05 Force max component initial, final = 1.30395 5.29489e-05 Final line search alpha, max atom move = 1 5.29489e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5779 | 0.5779 | 0.5779 | 0.0 | 71.06 Neigh | 0.13198 | 0.13198 | 0.13198 | 0.0 | 16.23 Comm | 0.032162 | 0.032162 | 0.032162 | 0.0 | 3.95 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.06 Other | | 0.0707 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51749 ave 51749 max 51749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51749 Ave neighs/atom = 446.112 Neighbor list builds = 135 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 : 420495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420495 -127.49569 -127.49569 190.93534 -42.20962 28.090677 586.92497 -127.49569 0 420500 -127.49967 -127.49967 -591.61003 -659.71898 -605.12939 -509.98172 -127.49967 0 420600 -127.50261 -127.50261 1.9549047 -2.9411055 1.7719529 7.0338665 -127.50261 0 420700 -127.50267 -127.50267 0.42267947 -0.35652713 1.424367 0.20019858 -127.50267 0 420800 -127.50267 -127.50267 0.016373901 -0.090473829 -0.04548717 0.1850827 -127.50267 0 420900 -127.50267 -127.50267 0.055017395 -0.0087070406 0.072258122 0.1015011 -127.50267 0 421000 -127.50267 -127.50267 0.0014692762 0.0023170396 -0.005065816 0.0071566051 -127.50267 0 421100 -127.50267 -127.50267 4.1568696e-06 1.8066024e-05 -1.7000048e-06 -3.8954105e-06 -127.50267 0 421200 -127.50267 -127.50267 8.3429398e-09 1.7408824e-08 -3.719039e-09 1.1339035e-08 -127.50267 0 421300 -127.50267 -127.50267 1.7193468e-08 3.8909492e-08 -1.9604568e-10 1.2866959e-08 -127.50267 0 421335 -127.50267 -127.50267 1.5916552e-08 1.2987632e-08 2.1607174e-08 1.3154849e-08 -127.50267 0 Loop time of 2.20489 on 1 procs for 840 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 = -127.495685521 -127.502668738 -127.502668738 Force two-norm initial, final = 1.24441 6.58959e-11 Force max component initial, final = 1.20897 4.45252e-11 Final line search alpha, max atom move = 1 4.45252e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7933 | 1.7933 | 1.7933 | 0.0 | 81.33 Neigh | 0.12522 | 0.12522 | 0.12522 | 0.0 | 5.68 Comm | 0.076637 | 0.076637 | 0.076637 | 0.0 | 3.48 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.04 Other | | 0.2086 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 421335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421335 -127.43794 -127.43794 163.80612 -41.865724 27.254571 506.02951 -127.43794 0 421400 -127.44312 -127.44312 -19.618678 -16.555714 -26.618706 -15.681614 -127.44312 0 421500 -127.44327 -127.44327 -0.83322319 0.0098034745 -0.51967979 -1.9897933 -127.44327 0 421600 -127.44327 -127.44327 -0.078824844 0.057184203 -0.73188668 0.43822794 -127.44327 0 421700 -127.44327 -127.44327 -0.26094576 -0.39019092 -1.0906298 0.69798343 -127.44327 0 421800 -127.44327 -127.44327 0.11388639 -0.24878961 0.22169672 0.36875207 -127.44327 0 421900 -127.44327 -127.44327 -0.028773365 -0.037616916 -0.024159251 -0.024543928 -127.44327 0 422000 -127.44327 -127.44327 0.030942512 0.029212613 0.036853816 0.026761106 -127.44327 0 422100 -127.44327 -127.44327 -0.0030296522 -0.00267275 -0.0025592669 -0.0038569398 -127.44327 0 422200 -127.44327 -127.44327 -0.00026076994 -0.00022187693 -0.0002566179 -0.00030381498 -127.44327 0 422300 -127.44327 -127.44327 -1.2937564e-07 1.8951717e-07 -4.2131588e-07 -1.563282e-07 -127.44327 0 422400 -127.44327 -127.44327 -4.59273e-09 1.1140087e-07 -4.5520813e-08 -7.9658244e-08 -127.44327 0 422466 -127.44327 -127.44327 1.0543169e-08 1.2782836e-08 7.2484955e-09 1.1598176e-08 -127.44327 0 Loop time of 3.6578 on 1 procs for 1131 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 = -127.437937312 -127.443269144 -127.443269144 Force two-norm initial, final = 1.07457 3.97801e-11 Force max component initial, final = 1.04281 2.63548e-11 Final line search alpha, max atom move = 1 2.63548e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.905 | 2.905 | 2.905 | 0.0 | 79.42 Neigh | 0.2251 | 0.2251 | 0.2251 | 0.0 | 6.15 Comm | 0.13727 | 0.13727 | 0.13727 | 0.0 | 3.75 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.017033 | 0.017033 | 0.017033 | 0.0 | 0.47 Other | | 0.3731 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 Neighbor list builds = 111 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422466 -127.39023 -127.39023 136.3381 -39.091461 23.908136 424.19761 -127.39023 0 422500 -127.39374 -127.39374 -10.433928 32.599108 -30.178215 -33.722677 -127.39374 0 422600 -127.39397 -127.39397 -3.8458778 -3.5657108 -1.5594825 -6.4124401 -127.39397 0 422700 -127.39398 -127.39398 -0.12427477 1.1153076 -0.43087264 -1.0572593 -127.39398 0 422800 -127.39398 -127.39398 0.18180398 0.24733411 0.17285217 0.12522566 -127.39398 0 422900 -127.39398 -127.39398 1.010802e-05 -0.00028813627 0.00048962333 -0.000171163 -127.39398 0 423000 -127.39398 -127.39398 -3.2440446e-06 -8.0634964e-06 1.4046915e-06 -3.0733289e-06 -127.39398 0 423100 -127.39398 -127.39398 2.8327414e-09 9.8415726e-09 8.6088485e-09 -9.952197e-09 -127.39398 0 423176 -127.39398 -127.39398 -1.8865493e-09 -7.1026709e-10 -2.4083084e-09 -2.5410726e-09 -127.39398 0 Loop time of 2.27595 on 1 procs for 710 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 = -127.390232033 -127.393975404 -127.393975404 Force two-norm initial, final = 0.901441 8.68271e-12 Force max component initial, final = 0.874531 5.23867e-12 Final line search alpha, max atom move = 1 5.23867e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.789 | 1.789 | 1.789 | 0.0 | 78.60 Neigh | 0.21259 | 0.21259 | 0.21259 | 0.0 | 9.34 Comm | 0.085544 | 0.085544 | 0.085544 | 0.0 | 3.76 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.03 Other | | 0.1879 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 423176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423176 -127.35238 -127.35238 108.06244 -31.329379 17.392226 338.12448 -127.35238 0 423200 -127.3545 -127.3545 4.9846047 7.9519039 0.48329562 6.5186146 -127.3545 0 423300 -127.35478 -127.35478 -3.0448551 -0.24310778 -1.150957 -7.7405005 -127.35478 0 423400 -127.35478 -127.35478 0.047710052 -0.15484313 -0.1716439 0.46961718 -127.35478 0 423500 -127.35478 -127.35478 -0.072510167 -0.11377199 -0.040307613 -0.063450896 -127.35478 0 423600 -127.35478 -127.35478 0.0033664365 0.066365094 -0.010696365 -0.045569419 -127.35478 0 423700 -127.35478 -127.35478 0.0001206313 1.0183421e-05 -0.00018080784 0.00053251833 -127.35478 0 423800 -127.35478 -127.35478 2.7718848e-07 1.6401527e-06 -9.7989106e-08 -7.1059816e-07 -127.35478 0 423900 -127.35478 -127.35478 -3.1988876e-09 -4.1233842e-09 4.8229044e-09 -1.0296183e-08 -127.35478 0 424000 -127.35478 -127.35478 2.7000684e-09 -2.9685222e-09 2.2354542e-09 8.8332732e-09 -127.35478 0 424063 -127.35478 -127.35478 7.0150564e-10 9.9742534e-10 9.5883438e-10 1.4825719e-10 -127.35478 0 Loop time of 2.74355 on 1 procs for 887 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 = -127.35238135 -127.354782772 -127.354782772 Force two-norm initial, final = 0.718315 4.86416e-12 Force max component initial, final = 0.697323 2.05765e-12 Final line search alpha, max atom move = 1 2.05765e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1433 | 2.1433 | 2.1433 | 0.0 | 78.12 Neigh | 0.27185 | 0.27185 | 0.27185 | 0.0 | 9.91 Comm | 0.087194 | 0.087194 | 0.087194 | 0.0 | 3.18 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.03 Other | | 0.2398 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51685 ave 51685 max 51685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51685 Ave neighs/atom = 445.56 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 : 424063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424063 -127.32422 -127.32422 78.201005 -28.17319 11.854801 250.9214 -127.32422 0 424100 -127.32549 -127.32549 -4.6360137 -2.014583 -6.2439906 -5.6494677 -127.32549 0 424200 -127.32556 -127.32556 0.59575904 1.1346829 1.6954891 -1.0428948 -127.32556 0 424300 -127.32556 -127.32556 -0.30299133 -0.067271795 -0.28442515 -0.55727705 -127.32556 0 424400 -127.32556 -127.32556 -0.21569657 -0.21265754 -0.15650796 -0.27792421 -127.32556 0 424500 -127.32557 -127.32557 -0.022696727 -0.01715535 -0.018879104 -0.032055727 -127.32557 0 424600 -127.32557 -127.32557 -0.0023772584 -0.0049377302 -0.0033988326 0.0012047876 -127.32557 0 424700 -127.32557 -127.32557 -1.8041561e-05 -3.114874e-05 -1.5465755e-05 -7.5101896e-06 -127.32557 0 424800 -127.32557 -127.32557 3.8367288e-07 1.0139622e-06 1.1023577e-06 -9.6530124e-07 -127.32557 0 424900 -127.32557 -127.32557 1.9142073e-09 -1.7688555e-08 1.5178721e-08 8.2524563e-09 -127.32557 0 424926 -127.32557 -127.32557 -2.6381865e-09 -2.1316806e-09 -4.1648588e-09 -1.6180201e-09 -127.32557 0 Loop time of 2.42834 on 1 procs for 863 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 = -127.324221916 -127.325565033 -127.325565033 Force two-norm initial, final = 0.533991 1.1684e-11 Force max component initial, final = 0.517627 8.59335e-12 Final line search alpha, max atom move = 1 8.59335e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9453 | 1.9453 | 1.9453 | 0.0 | 80.11 Neigh | 0.094118 | 0.094118 | 0.094118 | 0.0 | 3.88 Comm | 0.1344 | 0.1344 | 0.1344 | 0.0 | 5.53 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.04 Other | | 0.2535 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 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 : 424926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424926 -127.30551 -127.30551 52.17693 -18.719139 8.4260622 166.82387 -127.30551 0 425000 -127.30611 -127.30611 -1.3916176 -1.2573476 -1.5124583 -1.4050468 -127.30611 0 425100 -127.30611 -127.30611 -0.21742047 -0.21198617 0.0097667758 -0.45004202 -127.30611 0 425200 -127.30611 -127.30611 -0.13993524 -0.16209683 -0.12423085 -0.13347804 -127.30611 0 425300 -127.30611 -127.30611 0.015543732 -0.084033738 0.042329427 0.088335508 -127.30611 0 425400 -127.30611 -127.30611 0.04125834 0.020855917 0.079221522 0.02369758 -127.30611 0 425500 -127.30611 -127.30611 0.0047256025 0.0089420267 0.0039055839 0.0013291968 -127.30611 0 425600 -127.30611 -127.30611 0.0001524568 -0.0011042788 0.0037561517 -0.0021945025 -127.30611 0 425700 -127.30611 -127.30611 -2.0622507e-08 1.7462816e-07 3.5251637e-07 -5.8901205e-07 -127.30611 0 425800 -127.30611 -127.30611 7.8231996e-09 -9.3560622e-09 1.334787e-08 1.9477791e-08 -127.30611 0 425879 -127.30611 -127.30611 -2.7424403e-09 -4.2271049e-09 -2.7551146e-09 -1.2451016e-09 -127.30611 0 Loop time of 2.37418 on 1 procs for 953 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 = -127.305511423 -127.306112343 -127.306112343 Force two-norm initial, final = 0.355028 1.75307e-11 Force max component initial, final = 0.344214 8.72333e-12 Final line search alpha, max atom move = 1 8.72333e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7994 | 1.7994 | 1.7994 | 0.0 | 75.79 Neigh | 0.12788 | 0.12788 | 0.12788 | 0.0 | 5.39 Comm | 0.10963 | 0.10963 | 0.10963 | 0.0 | 4.62 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.05 Other | | 0.336 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51625 ave 51625 max 51625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51625 Ave neighs/atom = 445.043 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 : 425879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425879 -127.29608 -127.29608 29.029203 -5.3550493 5.3316306 87.111028 -127.29608 0 425900 -127.29622 -127.29622 -21.650745 -11.051022 -22.825561 -31.075652 -127.29622 0 426000 -127.29624 -127.29624 -1.7223048 -1.650813 -1.0837873 -2.4323141 -127.29624 0 426100 -127.29624 -127.29624 -0.059048584 -0.12166365 0.020715733 -0.076197833 -127.29624 0 426200 -127.29624 -127.29624 -0.064853628 -0.093267591 -0.14072815 0.039434857 -127.29624 0 426300 -127.29624 -127.29624 -0.010542184 0.021816949 -0.059356095 0.0059125932 -127.29624 0 426400 -127.29624 -127.29624 -0.0047866315 -0.0093286289 0.0099024697 -0.014933735 -127.29624 0 426500 -127.29624 -127.29624 -0.00076540003 -0.00045941639 -0.0010689122 -0.0007678715 -127.29624 0 426600 -127.29624 -127.29624 -8.1836182e-06 -0.00010159489 0.00014587267 -6.8828641e-05 -127.29624 0 426700 -127.29624 -127.29624 2.7418126e-10 -8.7326101e-10 -2.7757578e-09 4.4715626e-09 -127.29624 0 426766 -127.29624 -127.29624 -2.1438831e-09 -1.2198851e-09 -2.9541658e-09 -2.2575984e-09 -127.29624 0 Loop time of 1.99118 on 1 procs for 887 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 = -127.29608376 -127.296243936 -127.296243936 Force two-norm initial, final = 0.184487 9.46316e-12 Force max component initial, final = 0.179765 6.09677e-12 Final line search alpha, max atom move = 1 6.09677e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6626 | 1.6626 | 1.6626 | 0.0 | 83.50 Neigh | 0.056765 | 0.056765 | 0.056765 | 0.0 | 2.85 Comm | 0.065607 | 0.065607 | 0.065607 | 0.0 | 3.29 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.05 Other | | 0.205 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51612 ave 51612 max 51612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51612 Ave neighs/atom = 444.931 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 : 426766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426766 -127.29584 -127.29584 -0.34276117 -2.2296875 -0.27137939 1.4727834 -127.29584 0 426800 -127.29584 -127.29584 -0.0016251047 -0.021018399 0.0050121756 0.011130909 -127.29584 0 426900 -127.29584 -127.29584 0.0039458354 0.0063928913 0.0034747709 0.0019698441 -127.29584 0 427000 -127.29584 -127.29584 5.9757475e-06 -1.2825747e-05 4.5200329e-06 2.6232957e-05 -127.29584 0 427100 -127.29584 -127.29584 -2.5384916e-07 2.3893168e-07 3.0485775e-07 -1.3053369e-06 -127.29584 0 427200 -127.29584 -127.29584 2.1829017e-09 1.2620334e-08 -1.8468771e-08 1.2397141e-08 -127.29584 0 427296 -127.29584 -127.29584 -4.1809153e-09 1.5485812e-09 -2.6976013e-09 -1.1393726e-08 -127.29584 0 Loop time of 0.889522 on 1 procs for 530 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 = -127.295838559 -127.295838774 -127.295838774 Force two-norm initial, final = 0.00577385 2.46019e-11 Force max component initial, final = 0.00460163 2.35143e-11 Final line search alpha, max atom move = 1 2.35143e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74966 | 0.74966 | 0.74966 | 0.0 | 84.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046196 | 0.046196 | 0.046196 | 0.0 | 5.19 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.07 Other | | 0.09296 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51604 ave 51604 max 51604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51604 Ave neighs/atom = 444.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427296 -127.3048 -127.3048 -21.552001 11.185821 -2.6061397 -73.235686 -127.3048 0 427300 -127.30486 -127.30486 25.382471 41.552934 75.887102 -41.292623 -127.30486 0 427400 -127.30493 -127.30493 0.45485783 -0.6335267 0.45315038 1.5449498 -127.30493 0 427500 -127.30493 -127.30493 -0.13119821 -0.13867678 -0.062536487 -0.19238136 -127.30493 0 427600 -127.30493 -127.30493 -0.10198886 -0.093232573 -0.063229753 -0.14950426 -127.30493 0 427700 -127.30493 -127.30493 -0.00083471453 -0.00048237365 -0.025081619 0.023059849 -127.30493 0 427800 -127.30493 -127.30493 -2.5427931e-06 -2.3625927e-05 -1.444931e-05 3.0446858e-05 -127.30493 0 427900 -127.30493 -127.30493 -9.8977489e-07 -9.3910603e-06 7.1940517e-06 -7.7231612e-07 -127.30493 0 428000 -127.30493 -127.30493 -1.2035723e-08 2.7244194e-07 -9.6845492e-08 -2.1170362e-07 -127.30493 0 428012 -127.30493 -127.30493 -7.6808468e-10 -1.5606313e-09 -2.930041e-09 2.1864184e-09 -127.30493 0 Loop time of 1.72385 on 1 procs for 716 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.304804106 -127.30492789 -127.30492789 Force two-norm initial, final = 0.156627 3.36407e-11 Force max component initial, final = 0.151144 7.50254e-12 Final line search alpha, max atom move = 1 7.50254e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4428 | 1.4428 | 1.4428 | 0.0 | 83.70 Neigh | 0.051525 | 0.051525 | 0.051525 | 0.0 | 2.99 Comm | 0.071372 | 0.071372 | 0.071372 | 0.0 | 4.14 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.05 Other | | 0.1571 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51596 ave 51596 max 51596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51596 Ave neighs/atom = 444.793 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 : 428012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428012 -127.32301 -127.32301 -47.173157 16.721162 -7.5179926 -150.72264 -127.32301 0 428100 -127.32353 -127.32353 -0.49807454 -0.65993826 -0.66184106 -0.1724443 -127.32353 0 428200 -127.32353 -127.32353 -0.0050085251 0.0089038935 0.027427489 -0.051356958 -127.32353 0 428300 -127.32353 -127.32353 -0.0054640396 -0.01756902 -0.017031244 0.018208146 -127.32353 0 428400 -127.32353 -127.32353 -0.01486282 -0.023300073 -0.037016673 0.015728285 -127.32353 0 428500 -127.32353 -127.32353 -8.9922619e-05 0.00043441101 -0.00073045516 2.6276285e-05 -127.32353 0 428600 -127.32353 -127.32353 -4.461511e-06 -9.0570774e-06 -4.961945e-07 -3.8312611e-06 -127.32353 0 428700 -127.32353 -127.32353 -6.7522047e-07 -3.3662729e-07 -3.2430546e-07 -1.3647286e-06 -127.32353 0 428800 -127.32353 -127.32353 -2.720527e-09 2.0072043e-10 -4.0507677e-09 -4.3115338e-09 -127.32353 0 428836 -127.32353 -127.32353 -2.8119334e-09 -2.7340743e-09 -3.7581595e-09 -1.9435664e-09 -127.32353 0 Loop time of 1.49495 on 1 procs for 824 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 = -127.323008175 -127.323534282 -127.323534282 Force two-norm initial, final = 0.320691 1.67122e-11 Force max component initial, final = 0.311042 7.75464e-12 Final line search alpha, max atom move = 1 7.75464e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2032 | 1.2032 | 1.2032 | 0.0 | 80.48 Neigh | 0.086159 | 0.086159 | 0.086159 | 0.0 | 5.76 Comm | 0.060669 | 0.060669 | 0.060669 | 0.0 | 4.06 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.06 Other | | 0.1439 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51668 ave 51668 max 51668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51668 Ave neighs/atom = 445.414 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 : 428836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428836 -127.35064 -127.35064 -70.85583 22.981194 -10.657163 -224.89152 -127.35064 0 428900 -127.35181 -127.35181 0.81638536 -11.795316 5.2953688 8.949103 -127.35181 0 429000 -127.35184 -127.35184 0.57884905 0.49844208 0.74869927 0.48940579 -127.35184 0 429100 -127.35184 -127.35184 -0.18934899 -0.44763116 -0.21639078 0.09597498 -127.35184 0 429200 -127.35184 -127.35184 0.077775867 0.032606607 0.2551488 -0.054427809 -127.35184 0 429300 -127.35184 -127.35184 -0.011351346 0.055935809 0.16845515 -0.25844499 -127.35184 0 429400 -127.35184 -127.35184 0.017519075 0.0075588907 0.047557746 -0.0025594124 -127.35184 0 429500 -127.35184 -127.35184 0.017543853 0.0060840658 0.030359299 0.016188194 -127.35184 0 429600 -127.35184 -127.35184 3.4814716e-05 0.0010995246 0.00027640741 -0.0012714879 -127.35184 0 429700 -127.35184 -127.35184 1.0430159e-06 4.1707115e-06 -1.7724344e-06 7.3077056e-07 -127.35184 0 429800 -127.35184 -127.35184 4.1596526e-09 2.6479487e-08 2.113885e-08 -3.5139379e-08 -127.35184 0 429889 -127.35184 -127.35184 8.6389051e-09 9.4739157e-09 3.0785549e-09 1.3364245e-08 -127.35184 0 Loop time of 2.67032 on 1 procs for 1053 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 = -127.350643863 -127.351839608 -127.351839608 Force two-norm initial, final = 0.478045 3.78496e-11 Force max component initial, final = 0.464038 2.75756e-11 Final line search alpha, max atom move = 1 2.75756e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0939 | 2.0939 | 2.0939 | 0.0 | 78.41 Neigh | 0.15825 | 0.15825 | 0.15825 | 0.0 | 5.93 Comm | 0.091122 | 0.091122 | 0.091122 | 0.0 | 3.41 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.04 Other | | 0.3256 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51652 ave 51652 max 51652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51652 Ave neighs/atom = 445.276 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 : 429889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429889 -127.38795 -127.38795 -95.098668 26.64148 -15.040778 -296.89671 -127.38795 0 429900 -127.38966 -127.38966 -20.73575 -26.787229 -23.500711 -11.919311 -127.38966 0 430000 -127.39007 -127.39007 0.81284225 0.55365999 0.47160382 1.4132629 -127.39007 0 430100 -127.39008 -127.39008 -0.51555208 -1.3052286 0.55138939 -0.79281703 -127.39008 0 430200 -127.39008 -127.39008 -0.39614383 -0.53928044 -0.19949066 -0.44966039 -127.39008 0 430300 -127.39008 -127.39008 -0.0013752588 -0.028786416 0.029558532 -0.0048978924 -127.39008 0 430366 -127.39008 -127.39008 -8.0327834e-05 -0.00071099327 -0.00076471228 0.0012347221 -127.39008 0 Loop time of 1.69154 on 1 procs for 477 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 = -127.387950985 -127.39007964 -127.39007964 Force two-norm initial, final = 0.630514 3.35043e-06 Force max component initial, final = 0.612487 2.54719e-06 Final line search alpha, max atom move = 1 2.54719e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.203 | 1.203 | 1.203 | 0.0 | 71.12 Neigh | 0.20446 | 0.20446 | 0.20446 | 0.0 | 12.09 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 6.21 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.03 Other | | 0.1783 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51684 ave 51684 max 51684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51684 Ave neighs/atom = 445.552 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430366 -127.43512 -127.43512 -118.67499 31.638581 -20.106719 -367.55683 -127.43512 0 430400 -127.4382 -127.4382 18.735097 31.59669 5.7964805 18.81212 -127.4382 0 430500 -127.4384 -127.4384 -10.660543 -18.082395 -3.6480436 -10.251191 -127.4384 0 430600 -127.43843 -127.43843 0.051184051 0.10437809 -0.0038585045 0.053032564 -127.43843 0 430700 -127.43843 -127.43843 0.056216239 0.074217255 -0.003486731 0.097918194 -127.43843 0 430800 -127.43843 -127.43843 0.00052207136 -0.0025430918 0.0012943779 0.0028149281 -127.43843 0 430818 -127.43843 -127.43843 -0.0028058121 -0.0041621063 -0.0024926396 -0.0017626905 -127.43843 0 Loop time of 1.59438 on 1 procs for 452 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 = -127.435120965 -127.438429991 -127.438429991 Force two-norm initial, final = 0.78034 1.49877e-05 Force max component initial, final = 0.758047 8.58061e-06 Final line search alpha, max atom move = 1 8.58061e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2104 | 1.2104 | 1.2104 | 0.0 | 75.91 Neigh | 0.20977 | 0.20977 | 0.20977 | 0.0 | 13.16 Comm | 0.062875 | 0.062875 | 0.062875 | 0.0 | 3.94 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.03 Other | | 0.1107 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51707 ave 51707 max 51707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51707 Ave neighs/atom = 445.75 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 : 430818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430818 -127.49221 -127.49221 -140.09952 32.647411 -23.383554 -429.5624 -127.49221 0 430900 -127.49679 -127.49679 -3.4160278 22.802222 -39.330367 6.2800616 -127.49679 0 431000 -127.49688 -127.49688 0.75581251 1.8321872 0.20311431 0.23213598 -127.49688 0 431100 -127.49688 -127.49688 0.034800819 -0.22259925 -0.16243763 0.48943933 -127.49688 0 431200 -127.49688 -127.49688 0.016858232 -0.018831998 -0.030331845 0.099738537 -127.49688 0 431300 -127.49688 -127.49688 0.11653187 -0.025342206 0.17885598 0.19608185 -127.49688 0 431400 -127.49688 -127.49688 -0.072054022 -0.042593866 -0.02704781 -0.14652039 -127.49688 0 431500 -127.49688 -127.49688 -0.002567582 0.01472431 0.0018248301 -0.024251886 -127.49688 0 431600 -127.49688 -127.49688 0.00085635518 0.00088982051 0.00083694507 0.00084229995 -127.49688 0 431700 -127.49688 -127.49688 9.9731684e-07 1.1635001e-05 1.5790527e-05 -2.4433578e-05 -127.49688 0 431800 -127.49688 -127.49688 3.5642691e-08 3.9243874e-08 3.2645998e-08 3.50382e-08 -127.49688 0 431900 -127.49688 -127.49688 -1.1769532e-09 4.5509654e-10 -1.172536e-08 7.739404e-09 -127.49688 0 431982 -127.49688 -127.49688 1.8405206e-09 6.515957e-10 1.5307482e-09 3.3392177e-09 -127.49688 0 Loop time of 3.59336 on 1 procs for 1164 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 = -127.492213275 -127.496881677 -127.496881677 Force two-norm initial, final = 0.911501 8.39155e-12 Force max component initial, final = 0.885624 6.88451e-12 Final line search alpha, max atom move = 1 6.88451e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8695 | 2.8695 | 2.8695 | 0.0 | 79.86 Neigh | 0.22094 | 0.22094 | 0.22094 | 0.0 | 6.15 Comm | 0.12035 | 0.12035 | 0.12035 | 0.0 | 3.35 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.03 Other | | 0.381 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51747 ave 51747 max 51747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51747 Ave neighs/atom = 446.095 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 : 431982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431982 -127.55876 -127.55876 -158.71325 33.716572 -25.624758 -484.23158 -127.55876 0 432000 -127.56388 -127.56388 -8.0568869 -11.36132 -5.7871373 -7.0222038 -127.56388 0 432100 -127.56479 -127.56479 -0.25795744 2.1157397 0.34646235 -3.2360744 -127.56479 0 432200 -127.5648 -127.5648 0.20443833 1.3907749 -0.38705674 -0.39040316 -127.5648 0 432300 -127.5648 -127.5648 0.24007261 -0.17329016 0.066589282 0.82691871 -127.5648 0 432400 -127.5648 -127.5648 -0.016490861 -0.04508146 0.01682929 -0.021220414 -127.5648 0 432500 -127.5648 -127.5648 -0.019177798 -0.022277856 -0.03427227 -0.00098326816 -127.5648 0 432600 -127.5648 -127.5648 -0.0079027402 -0.021335302 -0.003450038 0.0010771195 -127.5648 0 432700 -127.5648 -127.5648 0.0061178235 0.0065235252 0.0040519856 0.0077779596 -127.5648 0 432800 -127.5648 -127.5648 -0.042342046 -0.0039041652 -0.041095463 -0.082026509 -127.5648 0 432900 -127.5648 -127.5648 0.0091849801 0.0062011304 0.011125651 0.010228159 -127.5648 0 432984 -127.5648 -127.5648 -0.0063684235 -0.0040601771 -0.0056806138 -0.0093644796 -127.5648 0 Loop time of 3.11786 on 1 procs for 1002 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 = -127.558755957 -127.564797543 -127.564797543 Force two-norm initial, final = 1.02708 2.42589e-05 Force max component initial, final = 0.997931 1.92993e-05 Final line search alpha, max atom move = 1 1.92993e-05 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5026 | 2.5026 | 2.5026 | 0.0 | 80.27 Neigh | 0.20228 | 0.20228 | 0.20228 | 0.0 | 6.49 Comm | 0.090193 | 0.090193 | 0.090193 | 0.0 | 2.89 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.03 Other | | 0.3215 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 Neighbor list builds = 96 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432984 -127.63326 -127.63326 -172.39669 31.866786 -25.410439 -523.64641 -127.63326 0 433000 -127.6393 -127.6393 -7.4382619 84.345977 70.880981 -177.54174 -127.6393 0 433100 -127.64043 -127.64043 6.2332016 4.7360996 5.92964 8.0338653 -127.64043 0 433200 -127.64047 -127.64047 0.014868416 -0.18300266 0.057998758 0.16960915 -127.64047 0 433300 -127.64047 -127.64047 -0.13732689 -0.3428313 -0.036396955 -0.032752411 -127.64047 0 433400 -127.64047 -127.64047 -0.0025166733 -0.005531954 -0.0050150259 0.0029969601 -127.64047 0 433500 -127.64047 -127.64047 -0.00094444315 -0.0017221986 -0.0023789662 0.0012678353 -127.64047 0 433542 -127.64047 -127.64047 -0.0053130571 -0.018960488 0.0089658173 -0.0059445003 -127.64047 0 Loop time of 1.69842 on 1 procs for 558 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 = -127.633259035 -127.640474171 -127.640474171 Force two-norm initial, final = 1.10997 4.51055e-05 Force max component initial, final = 1.07868 3.90347e-05 Final line search alpha, max atom move = 1 3.90347e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.27 | 1.27 | 1.27 | 0.0 | 74.78 Neigh | 0.25701 | 0.25701 | 0.25701 | 0.0 | 15.13 Comm | 0.05052 | 0.05052 | 0.05052 | 0.0 | 2.97 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.04 Other | | 0.1201 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51830 ave 51830 max 51830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51830 Ave neighs/atom = 446.81 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433542 -127.71248 -127.71248 -177.11724 26.07687 -22.856348 -534.57225 -127.71248 0 433600 -127.71985 -127.71985 8.8322992 8.3353535 12.023031 6.138513 -127.71985 0 433700 -127.72018 -127.72018 -3.575042 4.9645387 -2.866358 -12.823307 -127.72018 0 433800 -127.72022 -127.72022 0.14914036 0.085924908 0.49801177 -0.13651558 -127.72022 0 433900 -127.72022 -127.72022 0.001880624 0.067712461 -0.035947834 -0.026122755 -127.72022 0 434000 -127.72022 -127.72022 -1.0158061e-05 -0.00022862989 -0.0012035366 0.0014016923 -127.72022 0 434100 -127.72022 -127.72022 -2.7894419e-06 3.2552204e-05 7.3285665e-06 -4.8249096e-05 -127.72022 0 434200 -127.72022 -127.72022 -2.2278145e-08 -4.2530287e-08 -1.3525913e-07 1.1095498e-07 -127.72022 0 434229 -127.72022 -127.72022 -3.6203535e-09 -7.4565444e-08 -1.7822931e-08 8.1527315e-08 -127.72022 0 Loop time of 1.9825 on 1 procs for 687 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 = -127.71248131 -127.720215895 -127.720215895 Force two-norm initial, final = 1.1327 2.30933e-10 Force max component initial, final = 1.10065 1.6787e-10 Final line search alpha, max atom move = 1 1.6787e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5463 | 1.5463 | 1.5463 | 0.0 | 78.00 Neigh | 0.16455 | 0.16455 | 0.16455 | 0.0 | 8.30 Comm | 0.097077 | 0.097077 | 0.097077 | 0.0 | 4.90 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.04 Other | | 0.1736 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 136 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 : 434229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434229 -127.79046 -127.79046 -170.18977 14.163632 -15.749203 -508.98374 -127.79046 0 434300 -127.7973 -127.7973 -19.247822 -59.442553 -42.541224 44.240311 -127.7973 0 434400 -127.79755 -127.79755 -23.192733 -18.42613 -27.170034 -23.982035 -127.79755 0 434500 -127.79756 -127.79756 0.033303395 0.13012413 -0.31657416 0.28636021 -127.79756 0 434600 -127.79756 -127.79756 0.0096853076 0.01427394 -0.0070455157 0.021827498 -127.79756 0 434700 -127.79756 -127.79756 0.0033146517 0.0040201529 0.00049198358 0.0054318186 -127.79756 0 434800 -127.79756 -127.79756 0.00042570577 0.000866153 0.00026213398 0.00014883032 -127.79756 0 434900 -127.79756 -127.79756 2.5856054e-06 -3.5942037e-06 1.530845e-05 -3.9574303e-06 -127.79756 0 435000 -127.79756 -127.79756 -5.761643e-09 -2.1348925e-08 1.2001352e-08 -7.9373557e-09 -127.79756 0 435030 -127.79756 -127.79756 -2.2364858e-09 9.0039969e-10 -1.3922308e-09 -6.2176264e-09 -127.79756 0 Loop time of 2.65311 on 1 procs for 801 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 = -127.790462259 -127.797560425 -127.797560425 Force two-norm initial, final = 1.07746 1.45478e-11 Force max component initial, final = 1.04747 1.27966e-11 Final line search alpha, max atom move = 1 1.27966e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0047 | 2.0047 | 2.0047 | 0.0 | 75.56 Neigh | 0.2876 | 0.2876 | 0.2876 | 0.0 | 10.84 Comm | 0.067816 | 0.067816 | 0.067816 | 0.0 | 2.56 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.03 Other | | 0.292 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 435030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435030 -127.85781 -127.85781 -146.71419 -3.0610956 -5.8877816 -431.19369 -127.85781 0 435100 -127.86276 -127.86276 -26.350963 -27.244541 -21.041032 -30.767316 -127.86276 0 435200 -127.86282 -127.86282 -1.3178552 -0.23580809 -0.94824624 -2.7695112 -127.86282 0 435300 -127.86282 -127.86282 0.096645725 -0.025836038 0.08128225 0.23449096 -127.86282 0 435400 -127.86282 -127.86282 0.0032672883 0.0018568253 0.0069916098 0.00095342992 -127.86282 0 435500 -127.86282 -127.86282 -0.00096964914 -1.1006619e-05 0.001042016 -0.0039399568 -127.86282 0 435600 -127.86282 -127.86282 -0.0011172219 -0.0019620707 -0.0022345124 0.00084491746 -127.86282 0 435700 -127.86282 -127.86282 -0.00014511559 0.00057377549 -0.0011624344 0.00015331212 -127.86282 0 435800 -127.86282 -127.86282 -1.9013448e-06 2.1842708e-05 -5.0690582e-05 2.314384e-05 -127.86282 0 435859 -127.86282 -127.86282 1.0625892e-09 9.760399e-09 -5.8561406e-09 -7.1649077e-10 -127.86282 0 Loop time of 2.72109 on 1 procs for 829 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 = -127.857812091 -127.862823027 -127.862823027 Force two-norm initial, final = 0.911903 2.74746e-11 Force max component initial, final = 0.886983 2.00681e-11 Final line search alpha, max atom move = 1 2.00681e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0361 | 2.0361 | 2.0361 | 0.0 | 74.83 Neigh | 0.24417 | 0.24417 | 0.24417 | 0.0 | 8.97 Comm | 0.067854 | 0.067854 | 0.067854 | 0.0 | 2.49 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.03 Other | | 0.3719 | | | 13.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 118 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435859 -127.90258 -127.90258 -95.372082 -19.020209 9.3389642 -276.435 -127.90258 0 435900 -127.90449 -127.90449 3.3245705 0.090964067 4.3257573 5.5569901 -127.90449 0 436000 -127.90462 -127.90462 0.68922222 2.9937924 -1.0303567 0.10423103 -127.90462 0 436100 -127.90462 -127.90462 0.19812017 -0.029574879 0.59840184 0.02553356 -127.90462 0 436200 -127.90462 -127.90462 0.057738724 -0.044518403 0.055201617 0.16253296 -127.90462 0 436300 -127.90462 -127.90462 -0.0041555953 -0.014241599 -0.02132623 0.023101043 -127.90462 0 436400 -127.90462 -127.90462 -0.0097933189 -0.011972814 0.00036808832 -0.017775231 -127.90462 0 436500 -127.90462 -127.90462 -0.00070522346 0.00071997156 0.001127572 -0.0039632139 -127.90462 0 436600 -127.90462 -127.90462 -8.9115495e-06 0.00023436695 -9.7759325e-05 -0.00016334228 -127.90462 0 436623 -127.90462 -127.90462 3.164938e-05 2.9672409e-05 2.8459414e-05 3.6816317e-05 -127.90462 0 Loop time of 2.4701 on 1 procs for 764 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 = -127.902577429 -127.904622973 -127.904622973 Force two-norm initial, final = 0.586547 1.1509e-07 Force max component initial, final = 0.568433 7.57096e-08 Final line search alpha, max atom move = 1 7.57096e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9319 | 1.9319 | 1.9319 | 0.0 | 78.21 Neigh | 0.20477 | 0.20477 | 0.20477 | 0.0 | 8.29 Comm | 0.087147 | 0.087147 | 0.087147 | 0.0 | 3.53 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.03 Other | | 0.2452 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436623 -127.91437 -127.91437 -24.469729 -38.482221 30.868435 -65.795401 -127.91437 0 436700 -127.91448 -127.91448 -0.84591147 -1.5466479 -0.23865929 -0.75242724 -127.91448 0 436800 -127.91448 -127.91448 0.0030252444 0.066419559 0.07406915 -0.13141298 -127.91448 0 436900 -127.91448 -127.91448 -0.052247747 0.022326274 -0.05209096 -0.12697855 -127.91448 0 437000 -127.91448 -127.91448 -0.017593471 -0.0098938004 -0.019960618 -0.022925994 -127.91448 0 437100 -127.91448 -127.91448 0.00072021261 0.0049337114 0.00037594195 -0.0031490155 -127.91448 0 437200 -127.91448 -127.91448 0.00073977926 -0.00059702292 0.0027277961 8.856461e-05 -127.91448 0 437300 -127.91448 -127.91448 7.0556646e-05 8.5425351e-05 7.8406694e-05 4.7837892e-05 -127.91448 0 437323 -127.91448 -127.91448 -0.00011020847 -0.00026929859 3.1570089e-07 -6.1642536e-05 -127.91448 0 Loop time of 2.10374 on 1 procs for 700 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 = -127.914365237 -127.914479683 -127.914479683 Force two-norm initial, final = 0.172278 5.72916e-07 Force max component initial, final = 0.135265 5.53627e-07 Final line search alpha, max atom move = 1 5.53627e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7596 | 1.7596 | 1.7596 | 0.0 | 83.64 Neigh | 0.033998 | 0.033998 | 0.033998 | 0.0 | 1.62 Comm | 0.073311 | 0.073311 | 0.073311 | 0.0 | 3.48 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.04 Other | | 0.2359 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 437323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437323 -127.8913 -127.8913 51.50246 -58.697897 53.884447 159.32083 -127.8913 0 437400 -127.89193 -127.89193 -0.25937723 1.3296225 2.7951219 -4.9028761 -127.89193 0 437500 -127.89195 -127.89195 -0.15985282 -0.30995544 -0.15740693 -0.01219607 -127.89195 0 437600 -127.89195 -127.89195 -0.20470577 0.59464449 -0.41171951 -0.79704228 -127.89195 0 437700 -127.89195 -127.89195 0.0068918266 0.0077574942 0.020006466 -0.0070884804 -127.89195 0 437800 -127.89195 -127.89195 2.0308066e-06 1.1026804e-05 4.2149339e-06 -9.1493184e-06 -127.89195 0 437841 -127.89195 -127.89195 -1.724544e-05 -2.1894706e-05 -1.6590982e-05 -1.3250633e-05 -127.89195 0 Loop time of 0.808543 on 1 procs for 518 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.891301036 -127.891950612 -127.891950612 Force two-norm initial, final = 0.375096 6.52655e-08 Force max component initial, final = 0.327521 4.50203e-08 Final line search alpha, max atom move = 1 4.50203e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62562 | 0.62562 | 0.62562 | 0.0 | 77.38 Neigh | 0.072962 | 0.072962 | 0.072962 | 0.0 | 9.02 Comm | 0.030944 | 0.030944 | 0.030944 | 0.0 | 3.83 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.07 Other | | 0.07837 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 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 : 437841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437841 -127.84176 -127.84176 118.43761 -62.457744 66.72545 351.04511 -127.84176 0 437900 -127.84454 -127.84454 6.532651 -1.1596959 7.212038 13.545611 -127.84454 0 438000 -127.84465 -127.84465 1.392816 0.55873613 0.78673449 2.8329773 -127.84465 0 438100 -127.84465 -127.84465 -0.80509699 -1.2975369 0.56354102 -1.6812951 -127.84465 0 438200 -127.84465 -127.84465 -0.084002988 -0.015470968 -0.19634327 -0.040194723 -127.84465 0 438300 -127.84465 -127.84465 0.045373809 0.053003721 0.046112271 0.037005435 -127.84465 0 438400 -127.84465 -127.84465 -0.036356163 -0.047829679 -0.028840313 -0.032398497 -127.84465 0 438500 -127.84465 -127.84465 -0.0015489799 -0.00072756264 -0.0017119801 -0.0022073969 -127.84465 0 438600 -127.84465 -127.84465 -4.2922942e-06 -0.00030854315 0.00029143419 4.2320685e-06 -127.84465 0 438700 -127.84465 -127.84465 -2.0029715e-07 -2.1109492e-07 -2.0546429e-07 -1.8433226e-07 -127.84465 0 438741 -127.84465 -127.84465 1.9542475e-09 3.3749849e-09 2.3596934e-09 1.2806405e-10 -127.84465 0 Loop time of 1.7362 on 1 procs for 900 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 = -127.841758456 -127.844649757 -127.844649757 Force two-norm initial, final = 0.766199 3.84007e-11 Force max component initial, final = 0.721735 8.52763e-12 Final line search alpha, max atom move = 1 8.52763e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3186 | 1.3186 | 1.3186 | 0.0 | 75.95 Neigh | 0.18549 | 0.18549 | 0.18549 | 0.0 | 10.68 Comm | 0.068471 | 0.068471 | 0.068471 | 0.0 | 3.94 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.05 Other | | 0.1626 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438741 -127.77876 -127.77876 157.3063 -69.392549 72.890283 468.42117 -127.77876 0 438800 -127.78348 -127.78348 -6.5249408 3.5815457 -17.693704 -5.4626638 -127.78348 0 438900 -127.78366 -127.78366 1.4893303 0.87613537 2.8445389 0.74731662 -127.78366 0 439000 -127.78366 -127.78366 -0.69069752 0.46586897 -1.9084328 -0.62952874 -127.78366 0 439100 -127.78366 -127.78366 0.0014465156 0.0087395008 -0.0021159644 -0.0022839895 -127.78366 0 439200 -127.78366 -127.78366 -0.0082302551 0.071611553 -0.008696137 -0.087606181 -127.78366 0 439300 -127.78366 -127.78366 0.0033094863 0.0016101622 0.0037735438 0.0045447529 -127.78366 0 439400 -127.78366 -127.78366 -0.00061452787 -0.00032452399 -0.0010565015 -0.00046255811 -127.78366 0 439500 -127.78366 -127.78366 -2.1280414e-05 -2.3219592e-05 -2.0814028e-05 -1.9807624e-05 -127.78366 0 439563 -127.78366 -127.78366 -6.2704404e-08 -1.0375765e-07 -6.8143284e-09 -7.7541238e-08 -127.78366 0 Loop time of 1.52689 on 1 procs for 822 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 = -127.778759475 -127.783663598 -127.783663598 Force two-norm initial, final = 1.01209 2.79957e-10 Force max component initial, final = 0.963302 2.13482e-10 Final line search alpha, max atom move = 1 2.13482e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2528 | 1.2528 | 1.2528 | 0.0 | 82.05 Neigh | 0.09356 | 0.09356 | 0.09356 | 0.0 | 6.13 Comm | 0.047121 | 0.047121 | 0.047121 | 0.0 | 3.09 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.06 Other | | 0.1324 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 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 : 439563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439563 -127.73777 -127.73777 113.74104 24.795568 -11.796112 328.22365 -127.73777 0 439600 -127.74007 -127.74007 36.07517 45.580805 63.825048 -1.180344 -127.74007 0 439700 -127.74021 -127.74021 0.31204123 5.065619 3.2738417 -7.4033371 -127.74021 0 439800 -127.74021 -127.74021 -0.98476214 -0.5349983 -2.1385765 -0.28071162 -127.74021 0 439900 -127.74021 -127.74021 0.22133233 -0.10136836 0.041824917 0.72354043 -127.74021 0 440000 -127.74021 -127.74021 0.11050259 0.033156146 0.21054759 0.087804027 -127.74021 0 440100 -127.74021 -127.74021 -0.0078999984 -0.021105253 0.0068147139 -0.0094094566 -127.74021 0 440200 -127.74021 -127.74021 0.0057870031 0.0045606807 0.0065012117 0.0062991168 -127.74021 0 440300 -127.74021 -127.74021 -3.8986908e-05 0.0020115079 -0.001905661 -0.00022280768 -127.74021 0 440400 -127.74021 -127.74021 1.1411211e-05 1.3275773e-05 1.1349953e-05 9.6079057e-06 -127.74021 0 440500 -127.74021 -127.74021 -1.6787318e-09 2.7822739e-09 -2.1873181e-09 -5.6311511e-09 -127.74021 0 440538 -127.74021 -127.74021 -1.0782804e-09 2.8543014e-09 -7.699588e-09 1.6104455e-09 -127.74021 0 Loop time of 1.76636 on 1 procs for 975 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 = -127.737772069 -127.740212202 -127.740212202 Force two-norm initial, final = 0.69647 1.84494e-11 Force max component initial, final = 0.675217 1.58441e-11 Final line search alpha, max atom move = 1 1.58441e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 81.17 Neigh | 0.098871 | 0.098871 | 0.098871 | 0.0 | 5.60 Comm | 0.093319 | 0.093319 | 0.093319 | 0.0 | 5.28 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.05 Other | | 0.1392 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51761 ave 51761 max 51761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51761 Ave neighs/atom = 446.216 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440538 -127.66638 -127.66638 177.35385 -64.763168 61.634756 535.18996 -127.66638 0 440600 -127.67229 -127.67229 -5.7344502 3.6540504 -78.458861 57.60146 -127.67229 0 440700 -127.67257 -127.67257 -0.55368237 -2.0706001 -0.29392542 0.70347837 -127.67257 0 440800 -127.67258 -127.67258 -0.74709919 -0.30735304 -2.370726 0.43678145 -127.67258 0 440900 -127.67258 -127.67258 0.030217472 0.022216665 0.027345126 0.041090624 -127.67258 0 441000 -127.67258 -127.67258 0.033564537 0.053866081 -0.051297692 0.098125223 -127.67258 0 441100 -127.67258 -127.67258 -0.0037977051 -0.030350346 -0.024428242 0.043385473 -127.67258 0 441200 -127.67258 -127.67258 0.00077615885 0.0061511763 -0.0029997205 -0.00082297922 -127.67258 0 441300 -127.67258 -127.67258 0.00056259804 0.0014703775 0.00064291928 -0.00042550263 -127.67258 0 441400 -127.67258 -127.67258 8.7614656e-06 4.8808369e-05 -2.1936283e-05 -5.8768914e-07 -127.67258 0 441427 -127.67258 -127.67258 -2.9492543e-07 -3.4583457e-07 -3.4653036e-07 -1.9241137e-07 -127.67258 0 Loop time of 1.56064 on 1 procs for 889 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 = -127.666377682 -127.672578903 -127.672578903 Force two-norm initial, final = 1.14689 1.1054e-09 Force max component initial, final = 1.10127 7.13293e-10 Final line search alpha, max atom move = 1 7.13293e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2186 | 1.2186 | 1.2186 | 0.0 | 78.08 Neigh | 0.13313 | 0.13313 | 0.13313 | 0.0 | 8.53 Comm | 0.0519 | 0.0519 | 0.0519 | 0.0 | 3.33 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.12 Other | | 0.155 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51793 ave 51793 max 51793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51793 Ave neighs/atom = 446.491 Neighbor list builds = 142 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 : 441427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441427 -127.60406 -127.60406 172.48094 -54.60873 55.90725 516.14429 -127.60406 0 441500 -127.60955 -127.60955 1.7825304 1.6777188 1.7238867 1.9459857 -127.60955 0 441600 -127.60961 -127.60961 0.33311268 0.73598385 0.15359467 0.10975953 -127.60961 0 441700 -127.60962 -127.60962 -0.84574402 -0.75640207 -0.38949554 -1.3913345 -127.60962 0 441800 -127.60962 -127.60962 -0.012178675 -0.033173437 0.0097049841 -0.013067572 -127.60962 0 441900 -127.60962 -127.60962 -0.027202001 -0.046986971 0.056784996 -0.091404027 -127.60962 0 442000 -127.60962 -127.60962 -0.011230385 -0.0068401363 -0.053764245 0.026913225 -127.60962 0 442100 -127.60962 -127.60962 -0.0099884283 0.01946262 -0.021270326 -0.028157579 -127.60962 0 442200 -127.60962 -127.60962 0.0011130267 -0.00036245064 0.001391645 0.0023098857 -127.60962 0 442300 -127.60962 -127.60962 -7.8788192e-06 -2.0130488e-05 -1.4218377e-05 1.0712407e-05 -127.60962 0 442400 -127.60962 -127.60962 -1.0333831e-07 -7.7575567e-08 -1.1078838e-07 -1.2165098e-07 -127.60962 0 442487 -127.60962 -127.60962 7.0413394e-09 2.0177296e-08 -2.2748711e-09 3.2215937e-09 -127.60962 0 Loop time of 1.9178 on 1 procs for 1060 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 = -127.604057446 -127.609620567 -127.609620567 Force two-norm initial, final = 1.10238 4.24027e-11 Force max component initial, final = 1.0625 4.15557e-11 Final line search alpha, max atom move = 1 4.15557e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.533 | 1.533 | 1.533 | 0.0 | 79.93 Neigh | 0.11731 | 0.11731 | 0.11731 | 0.0 | 6.12 Comm | 0.070877 | 0.070877 | 0.070877 | 0.0 | 3.70 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.06 Other | | 0.1953 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51801 ave 51801 max 51801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51801 Ave neighs/atom = 446.56 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 : 442487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442487 -127.55012 -127.55012 148.41095 -52.429813 47.580591 450.08208 -127.55012 0 442500 -127.5536 -127.5536 -6.3751718 1.810876 -1.0188552 -19.917536 -127.5536 0 442600 -127.55442 -127.55442 -3.4957598 4.4381388 -4.1061176 -10.819301 -127.55442 0 442700 -127.55443 -127.55443 0.16165596 0.15289245 0.1491523 0.18292312 -127.55443 0 442800 -127.55443 -127.55443 -0.052765882 -0.13572679 0.041737752 -0.064308605 -127.55443 0 442900 -127.55443 -127.55443 0.00039634485 0.0022664098 0.0016109853 -0.0026883605 -127.55443 0 442985 -127.55443 -127.55443 0.00021047515 3.6395507e-05 0.00013705057 0.00045797938 -127.55443 0 Loop time of 1.12381 on 1 procs for 498 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 = -127.550119295 -127.554428518 -127.554428518 Force two-norm initial, final = 0.962574 1.01897e-06 Force max component initial, final = 0.926873 9.43112e-07 Final line search alpha, max atom move = 1 9.43112e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86646 | 0.86646 | 0.86646 | 0.0 | 77.10 Neigh | 0.091999 | 0.091999 | 0.091999 | 0.0 | 8.19 Comm | 0.031042 | 0.031042 | 0.031042 | 0.0 | 2.76 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.04 Other | | 0.1337 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 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 : 442985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442985 -127.50559 -127.50559 124.17826 -42.424682 38.511843 376.44762 -127.50559 0 443000 -127.50807 -127.50807 -64.349673 -57.474899 -158.10787 22.533752 -127.50807 0 443100 -127.50859 -127.50859 1.9674208 12.96884 -11.006686 3.9401083 -127.50859 0 443200 -127.50861 -127.50861 0.066783548 0.091016164 0.12986789 -0.020533413 -127.50861 0 443300 -127.50861 -127.50861 0.21933274 0.068063431 0.38753462 0.20240016 -127.50861 0 443400 -127.50861 -127.50861 -0.050937373 -0.12635118 0.013988 -0.040448942 -127.50861 0 443500 -127.50861 -127.50861 -0.15517338 -0.31538999 -0.23113729 0.08100715 -127.50861 0 443600 -127.50861 -127.50861 -0.015574072 -0.019864586 -0.068233793 0.041376163 -127.50861 0 443700 -127.50861 -127.50861 -0.011865276 -0.017205594 -0.0083118403 -0.010078393 -127.50861 0 443800 -127.50861 -127.50861 -0.0015435593 -0.0011905946 -0.0015976895 -0.0018423938 -127.50861 0 443900 -127.50861 -127.50861 -6.4347318e-05 -0.00011987627 0.00015356874 -0.00022673442 -127.50861 0 444000 -127.50861 -127.50861 -4.3180025e-06 -7.4853541e-06 2.0822472e-05 -2.6291125e-05 -127.50861 0 444100 -127.50861 -127.50861 -9.3769041e-07 -4.0621456e-06 1.7004354e-06 -4.5136108e-07 -127.50861 0 444200 -127.50861 -127.50861 -7.1252422e-09 3.4077352e-09 -8.4345153e-09 -1.6348947e-08 -127.50861 0 444276 -127.50861 -127.50861 -2.006851e-09 -1.2978237e-09 -2.0077163e-09 -2.715013e-09 -127.50861 0 Loop time of 2.04532 on 1 procs for 1291 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 = -127.505585848 -127.508609224 -127.508609224 Force two-norm initial, final = 0.804361 7.62534e-12 Force max component initial, final = 0.775507 5.59303e-12 Final line search alpha, max atom move = 1 5.59303e-12 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.689 | 1.689 | 1.689 | 0.0 | 82.58 Neigh | 0.085394 | 0.085394 | 0.085394 | 0.0 | 4.18 Comm | 0.068946 | 0.068946 | 0.068946 | 0.0 | 3.37 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.06 Other | | 0.2004 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444276 -127.47089 -127.47089 96.005652 -35.735514 29.505679 294.24679 -127.47089 0 444300 -127.47258 -127.47258 49.941037 52.829678 38.253987 58.739445 -127.47258 0 444400 -127.47275 -127.47275 -0.18846288 -2.9853617 5.6931009 -3.2731278 -127.47275 0 444500 -127.47275 -127.47275 -0.019522878 0.094102709 0.015523614 -0.16819496 -127.47275 0 444600 -127.47275 -127.47275 0.075616617 0.096941218 0.062263016 0.067645618 -127.47275 0 444700 -127.47275 -127.47275 -0.01071126 -0.00052870957 -0.016096065 -0.015509005 -127.47275 0 444800 -127.47275 -127.47275 -0.061996821 -0.053671326 -0.078229084 -0.054090053 -127.47275 0 444900 -127.47275 -127.47275 0.0051862282 -0.0017623303 0.0045117013 0.012809314 -127.47275 0 445000 -127.47275 -127.47275 -0.00031381727 0.0050870351 0.0066123891 -0.012640876 -127.47275 0 445100 -127.47275 -127.47275 -9.9529502e-06 2.9939699e-06 -1.8628573e-05 -1.4224247e-05 -127.47275 0 445200 -127.47275 -127.47275 -1.3161472e-06 1.3868901e-07 -2.719683e-06 -1.3674476e-06 -127.47275 0 445270 -127.47275 -127.47275 1.1531952e-09 1.7657338e-09 1.9470336e-09 -2.5318174e-10 -127.47275 0 Loop time of 1.94976 on 1 procs for 994 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 = -127.470886946 -127.47275394 -127.47275394 Force two-norm initial, final = 0.629186 8.65215e-12 Force max component initial, final = 0.606352 4.01311e-12 Final line search alpha, max atom move = 1 4.01311e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5421 | 1.5421 | 1.5421 | 0.0 | 79.09 Neigh | 0.13175 | 0.13175 | 0.13175 | 0.0 | 6.76 Comm | 0.083396 | 0.083396 | 0.083396 | 0.0 | 4.28 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.05 Other | | 0.1914 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 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 : 445270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445270 -127.44608 -127.44608 70.411376 -27.663431 22.110105 216.78745 -127.44608 0 445300 -127.44697 -127.44697 -29.356807 -29.42065 -36.426434 -22.223336 -127.44697 0 445400 -127.44706 -127.44706 -0.26049516 -0.76310445 -0.14221656 0.12383553 -127.44706 0 445500 -127.44706 -127.44706 -0.009584863 -0.096659857 -5.2747663e-05 0.067958016 -127.44706 0 445600 -127.44706 -127.44706 -0.0026560253 -0.01071105 0.035485748 -0.032742774 -127.44706 0 445700 -127.44706 -127.44706 -0.00017049554 -0.00027040414 -0.00028432721 4.3244734e-05 -127.44706 0 445800 -127.44706 -127.44706 -7.4221764e-06 -8.1139913e-06 -1.2655485e-05 -1.4970523e-06 -127.44706 0 445855 -127.44706 -127.44706 2.6498037e-08 -2.0033546e-07 -4.4095908e-07 7.2078866e-07 -127.44706 0 Loop time of 1.69782 on 1 procs for 585 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 = -127.446075335 -127.447057234 -127.447057234 Force two-norm initial, final = 0.463316 1.80179e-09 Force max component initial, final = 0.44684 1.48567e-09 Final line search alpha, max atom move = 1 1.48567e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4377 | 1.4377 | 1.4377 | 0.0 | 84.68 Neigh | 0.079289 | 0.079289 | 0.079289 | 0.0 | 4.67 Comm | 0.046525 | 0.046525 | 0.046525 | 0.0 | 2.74 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.04 Other | | 0.1336 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 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 : 445855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445855 -127.43121 -127.43121 41.972414 -13.457775 12.444843 126.93017 -127.43121 0 445900 -127.43155 -127.43155 2.416395 3.2237562 3.543003 0.48242566 -127.43155 0 446000 -127.43157 -127.43157 -0.14186469 0.79946194 0.2891989 -1.5142549 -127.43157 0 446100 -127.43157 -127.43157 -0.046940701 0.04246863 -0.06272263 -0.1205681 -127.43157 0 446200 -127.43157 -127.43157 -0.00021593109 0.0033936212 -0.003517062 -0.00052435256 -127.43157 0 446300 -127.43157 -127.43157 0.00011097443 0.00012430014 5.5954143e-05 0.00015266901 -127.43157 0 446400 -127.43157 -127.43157 9.6010582e-07 1.3498098e-06 3.6239019e-07 1.1681174e-06 -127.43157 0 446500 -127.43157 -127.43157 2.9283972e-09 -6.7478915e-10 4.5708951e-09 4.8890856e-09 -127.43157 0 446575 -127.43157 -127.43157 1.74206e-09 1.8241907e-09 2.2048921e-09 1.1970972e-09 -127.43157 0 Loop time of 2.28487 on 1 procs for 720 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 = -127.43121303 -127.431568662 -127.431568662 Force two-norm initial, final = 0.270853 8.32998e-12 Force max component initial, final = 0.261674 4.54598e-12 Final line search alpha, max atom move = 1 4.54598e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8639 | 1.8639 | 1.8639 | 0.0 | 81.58 Neigh | 0.11024 | 0.11024 | 0.11024 | 0.0 | 4.82 Comm | 0.098011 | 0.098011 | 0.098011 | 0.0 | 4.29 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.04 Other | | 0.2117 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 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 : 446575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446575 -127.42613 -127.42613 14.706912 -5.6548894 5.3668083 44.408817 -127.42613 0 446600 -127.42617 -127.42617 -0.0026103828 -0.85482417 0.26726893 0.57972409 -127.42617 0 446700 -127.42617 -127.42617 -0.015301685 0.25633428 -0.4694917 0.16725236 -127.42617 0 446800 -127.42617 -127.42617 0.012239497 0.020959223 0.069066767 -0.053307498 -127.42617 0 446900 -127.42617 -127.42617 1.7328473e-06 -0.00038354591 5.2827442e-05 0.00033591701 -127.42617 0 447000 -127.42617 -127.42617 3.3936154e-07 1.062619e-06 2.8120868e-06 -2.8566212e-06 -127.42617 0 447100 -127.42617 -127.42617 2.2636395e-09 -1.6727781e-10 9.2533264e-10 6.0328637e-09 -127.42617 0 447108 -127.42617 -127.42617 -1.7005917e-09 -3.277451e-10 -3.7420515e-09 -1.0319786e-09 -127.42617 0 Loop time of 0.908081 on 1 procs for 533 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 = -127.426128365 -127.426172335 -127.426172335 Force two-norm initial, final = 0.0951782 8.82319e-12 Force max component initial, final = 0.0915615 7.71558e-12 Final line search alpha, max atom move = 1 7.71558e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76154 | 0.76154 | 0.76154 | 0.0 | 83.86 Neigh | 0.030139 | 0.030139 | 0.030139 | 0.0 | 3.32 Comm | 0.02663 | 0.02663 | 0.02663 | 0.0 | 2.93 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.06 Other | | 0.08911 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 447108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447108 -127.43082 -127.43082 -12.903777 4.0513435 -3.9915096 -38.771165 -127.43082 0 447200 -127.43085 -127.43085 0.26318656 -0.37347803 0.99931336 0.16372435 -127.43085 0 447300 -127.43085 -127.43085 0.13436908 -0.1334175 0.60491151 -0.068386772 -127.43085 0 447400 -127.43085 -127.43085 0.17589602 0.21548991 0.50781478 -0.19561663 -127.43085 0 447500 -127.43085 -127.43085 0.027976543 0.10606595 0.13300011 -0.15513644 -127.43085 0 447600 -127.43085 -127.43085 0.0015163036 0.0013118702 0.001324144 0.0019128966 -127.43085 0 447700 -127.43085 -127.43085 -3.0466249e-05 -3.2720585e-06 3.281668e-05 -0.00012094337 -127.43085 0 447800 -127.43085 -127.43085 -1.6717789e-05 -5.858247e-05 -3.5017501e-05 4.3446605e-05 -127.43085 0 447900 -127.43085 -127.43085 3.3309668e-09 -8.9138999e-09 7.27361e-09 1.163319e-08 -127.43085 0 447935 -127.43085 -127.43085 -1.108328e-09 -1.4983045e-09 8.6689087e-10 -2.6935703e-09 -127.43085 0 Loop time of 1.41009 on 1 procs for 827 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 = -127.430821668 -127.430853515 -127.430853515 Force two-norm initial, final = 0.0825617 1.85001e-11 Force max component initial, final = 0.079941 5.55379e-12 Final line search alpha, max atom move = 1 5.55379e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 84.09 Neigh | 0.038618 | 0.038618 | 0.038618 | 0.0 | 2.74 Comm | 0.042036 | 0.042036 | 0.042036 | 0.0 | 2.98 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Other | | 0.1427 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 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 : 447935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447935 -127.44533 -127.44533 -37.830654 15.696337 -12.727143 -116.46115 -127.44533 0 448000 -127.44563 -127.44563 0.80385437 0.94763115 1.2801649 0.18376707 -127.44563 0 448100 -127.44564 -127.44564 -0.3136221 -0.61986683 -0.86176073 0.54076127 -127.44564 0 448200 -127.44564 -127.44564 -0.17447424 -0.27541387 -0.516883 0.26887416 -127.44564 0 448300 -127.44564 -127.44564 0.0037110953 0.017572423 0.010607113 -0.01704625 -127.44564 0 448400 -127.44564 -127.44564 -0.0022573745 -0.00140698 0.013388861 -0.018754004 -127.44564 0 448500 -127.44564 -127.44564 -0.003492017 -0.019487762 0.001701029 0.0073106823 -127.44564 0 448600 -127.44564 -127.44564 0.00037620933 0.0045297026 0.0096354487 -0.013036523 -127.44564 0 448700 -127.44564 -127.44564 -0.00012412567 0.0013419542 -0.0011128764 -0.00060145479 -127.44564 0 448800 -127.44564 -127.44564 -1.0911568e-05 -2.9566411e-05 7.0033851e-06 -1.0171677e-05 -127.44564 0 448900 -127.44564 -127.44564 -7.0860722e-09 2.9123293e-08 5.1983792e-09 -5.5579889e-08 -127.44564 0 449000 -127.44564 -127.44564 2.9962924e-11 -2.1714076e-09 1.7539582e-09 5.0733813e-10 -127.44564 0 449092 -127.44564 -127.44564 1.8597226e-09 7.1796082e-09 4.4930115e-09 -6.0934518e-09 -127.44564 0 Loop time of 2.88546 on 1 procs for 1157 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.445333716 -127.44564371 -127.44564371 Force two-norm initial, final = 0.249448 2.16744e-11 Force max component initial, final = 0.240119 1.48012e-11 Final line search alpha, max atom move = 1 1.48012e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4599 | 2.4599 | 2.4599 | 0.0 | 85.25 Neigh | 0.070925 | 0.070925 | 0.070925 | 0.0 | 2.46 Comm | 0.11501 | 0.11501 | 0.11501 | 0.0 | 3.99 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.04 Other | | 0.2381 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 449092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449092 -127.4697 -127.4697 -61.490823 24.392707 -18.486851 -190.37832 -127.4697 0 449100 -127.47029 -127.47029 13.387219 -6.2463782 14.472569 31.935468 -127.47029 0 449200 -127.47056 -127.47056 2.5651793 8.7067022 0.31564813 -1.3268125 -127.47056 0 449300 -127.47057 -127.47057 -0.010707589 0.094885537 -0.061750497 -0.065257806 -127.47057 0 449400 -127.47057 -127.47057 0.074178816 0.21152322 -0.15581005 0.16682329 -127.47057 0 449500 -127.47057 -127.47057 0.0072372112 -0.0053910723 -0.015338453 0.042441159 -127.47057 0 449600 -127.47057 -127.47057 -0.0037153318 -0.010641262 -0.0052322288 0.0047274954 -127.47057 0 449700 -127.47057 -127.47057 -0.018312426 -0.017556748 -0.024791116 -0.012589414 -127.47057 0 449800 -127.47057 -127.47057 0.00016084025 -0.0063973468 0.0088356768 -0.0019558093 -127.47057 0 449900 -127.47057 -127.47057 3.6977848e-07 1.4734999e-06 2.3916753e-06 -2.7558398e-06 -127.47057 0 450000 -127.47057 -127.47057 7.6585543e-10 -1.963452e-09 2.0252797e-09 2.2357386e-09 -127.47057 0 450065 -127.47057 -127.47057 -8.9360469e-09 3.5930404e-09 -1.1130223e-08 -1.9270958e-08 -127.47057 0 Loop time of 2.0335 on 1 procs for 973 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 = -127.469700822 -127.470571688 -127.470571688 Force two-norm initial, final = 0.407222 4.90159e-11 Force max component initial, final = 0.392481 3.97289e-11 Final line search alpha, max atom move = 1 3.97289e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6846 | 1.6846 | 1.6846 | 0.0 | 82.84 Neigh | 0.098781 | 0.098781 | 0.098781 | 0.0 | 4.86 Comm | 0.07144 | 0.07144 | 0.07144 | 0.0 | 3.51 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.05 Other | | 0.1775 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 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 : 450065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450065 -127.50398 -127.50398 -85.762035 31.259073 -25.85139 -262.69379 -127.50398 0 450100 -127.50552 -127.50552 1.9713094 -1.9179407 9.5701183 -1.7382495 -127.50552 0 450200 -127.50565 -127.50565 -1.0464265 -1.9530627 0.077947882 -1.2641647 -127.50565 0 450300 -127.50565 -127.50565 0.068969839 0.39743447 -0.21884334 0.028318387 -127.50565 0 450400 -127.50565 -127.50565 0.12594828 0.076255249 0.22894187 0.072647718 -127.50565 0 450500 -127.50565 -127.50565 -0.032382196 -0.047500352 0.049087305 -0.098733542 -127.50565 0 450600 -127.50565 -127.50565 0.00088700568 -9.3644535e-05 0.0018892859 0.00086537567 -127.50565 0 450700 -127.50565 -127.50565 -1.1239076e-05 -4.4370017e-05 -4.0584805e-06 1.471127e-05 -127.50565 0 450800 -127.50565 -127.50565 4.0861867e-08 3.0833067e-07 2.5814698e-08 -2.1155977e-07 -127.50565 0 450900 -127.50565 -127.50565 -1.9311447e-08 -1.021083e-09 -4.1048219e-08 -1.5865038e-08 -127.50565 0 450987 -127.50565 -127.50565 2.6342385e-10 -2.9009922e-09 4.1205635e-09 -4.2929974e-10 -127.50565 0 Loop time of 2.33955 on 1 procs for 922 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 = -127.503975856 -127.50564953 -127.50564953 Force two-norm initial, final = 0.561408 1.04703e-11 Force max component initial, final = 0.54147 8.49159e-12 Final line search alpha, max atom move = 1 8.49159e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7882 | 1.7882 | 1.7882 | 0.0 | 76.43 Neigh | 0.17851 | 0.17851 | 0.17851 | 0.0 | 7.63 Comm | 0.15199 | 0.15199 | 0.15199 | 0.0 | 6.50 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.04 Other | | 0.2196 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51781 ave 51781 max 51781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51781 Ave neighs/atom = 446.388 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 : 450987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450987 -127.54805 -127.54805 -109.13815 36.320819 -33.395595 -330.33966 -127.54805 0 451000 -127.55024 -127.55024 33.835819 23.061835 56.423701 22.02192 -127.55024 0 451100 -127.55073 -127.55073 0.95045636 2.3894226 5.1741534 -4.712207 -127.55073 0 451200 -127.55075 -127.55075 -0.12808731 0.40553846 -0.85888566 0.069085268 -127.55075 0 451300 -127.55075 -127.55075 -0.062997886 -0.072099242 -0.021651581 -0.095242836 -127.55075 0 451400 -127.55075 -127.55075 0.00063423735 0.0017131478 -0.0088773669 0.0090669312 -127.55075 0 451500 -127.55075 -127.55075 -0.00013815416 -0.00016498433 -0.00017676745 -7.2710713e-05 -127.55075 0 451600 -127.55075 -127.55075 -7.3895162e-06 -3.422884e-06 -1.1569712e-05 -7.1759529e-06 -127.55075 0 451700 -127.55075 -127.55075 -1.3019876e-07 -6.1086602e-07 1.000767e-06 -7.8049727e-07 -127.55075 0 451800 -127.55075 -127.55075 -5.9842717e-11 -4.9621154e-10 -3.9370799e-09 4.2537632e-09 -127.55075 0 451859 -127.55075 -127.55075 -1.4273244e-09 -3.621628e-09 -2.9260125e-09 2.2656674e-09 -127.55075 0 Loop time of 2.64339 on 1 procs for 872 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 = -127.548049761 -127.550749523 -127.550749523 Force two-norm initial, final = 0.70547 1.35641e-11 Force max component initial, final = 0.680743 7.46066e-12 Final line search alpha, max atom move = 1 7.46066e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9755 | 1.9755 | 1.9755 | 0.0 | 74.73 Neigh | 0.22689 | 0.22689 | 0.22689 | 0.0 | 8.58 Comm | 0.13243 | 0.13243 | 0.13243 | 0.0 | 5.01 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.04 Other | | 0.3074 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51815 ave 51815 max 51815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51815 Ave neighs/atom = 446.681 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 : 451859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451859 -127.60146 -127.60146 -126.67765 44.805555 -38.361857 -386.47666 -127.60146 0 451900 -127.60503 -127.60503 23.328221 45.618434 -17.941551 42.307781 -127.60503 0 452000 -127.60525 -127.60525 -1.4426372 -6.6003275 0.12297645 2.1494395 -127.60525 0 452100 -127.60527 -127.60527 -0.17725447 -0.25365853 -0.24686665 -0.031238227 -127.60527 0 452200 -127.60527 -127.60527 -0.18453551 -0.16270853 -0.19257051 -0.19832749 -127.60527 0 452300 -127.60527 -127.60527 -0.00038198644 0.015813106 -0.03064767 0.013688604 -127.60527 0 452400 -127.60527 -127.60527 -0.00018606954 0.0019822291 -0.0010224026 -0.0015180352 -127.60527 0 452500 -127.60527 -127.60527 -8.9470152e-05 0.0023576681 0.0019214891 -0.0045475676 -127.60527 0 452600 -127.60527 -127.60527 -0.00022900605 -0.00026712827 -0.00029883527 -0.00012105461 -127.60527 0 452697 -127.60527 -127.60527 -1.0149991e-08 -9.0031645e-09 -1.4779104e-08 -6.6677044e-09 -127.60527 0 Loop time of 1.51784 on 1 procs for 838 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 = -127.601456873 -127.605270384 -127.605270384 Force two-norm initial, final = 0.826068 3.93774e-11 Force max component initial, final = 0.796189 3.04374e-11 Final line search alpha, max atom move = 1 3.04374e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 75.48 Neigh | 0.17037 | 0.17037 | 0.17037 | 0.0 | 11.22 Comm | 0.051271 | 0.051271 | 0.051271 | 0.0 | 3.38 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.05 Other | | 0.1496 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 170 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452697 -127.66285 -127.66285 -142.09442 49.411654 -43.534143 -432.16076 -127.66285 0 452700 -127.66329 -127.66329 53.066766 -181.57789 10.153987 330.6242 -127.66329 0 452800 -127.66769 -127.66769 -3.4916281 -4.2953918 -2.7259717 -3.4535209 -127.66769 0 452900 -127.66773 -127.66773 0.27215938 0.45590482 0.11508313 0.24549018 -127.66773 0 453000 -127.66773 -127.66773 0.017642071 -0.0086145052 0.023562677 0.037978042 -127.66773 0 453100 -127.66773 -127.66773 -0.0017171895 -0.02186323 0.024573821 -0.0078621596 -127.66773 0 453200 -127.66773 -127.66773 2.4204267e-06 3.2125231e-07 -2.5763608e-07 7.197664e-06 -127.66773 0 453300 -127.66773 -127.66773 -9.8313912e-09 3.3333141e-07 -2.5379322e-07 -1.0903237e-07 -127.66773 0 453400 -127.66773 -127.66773 2.8616861e-09 -1.8092481e-10 5.5272882e-09 3.2386948e-09 -127.66773 0 453410 -127.66773 -127.66773 1.4223043e-09 4.147132e-09 -7.3138693e-11 1.9291947e-10 -127.66773 0 Loop time of 1.65818 on 1 procs for 713 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 = -127.662854569 -127.667732192 -127.667732192 Force two-norm initial, final = 0.923751 9.35797e-12 Force max component initial, final = 0.889994 8.53656e-12 Final line search alpha, max atom move = 1 8.53656e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2489 | 1.2489 | 1.2489 | 0.0 | 75.32 Neigh | 0.19643 | 0.19643 | 0.19643 | 0.0 | 11.85 Comm | 0.05236 | 0.05236 | 0.05236 | 0.0 | 3.16 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.05 Other | | 0.1595 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51855 ave 51855 max 51855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51855 Ave neighs/atom = 447.026 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 : 453410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453410 -127.72961 -127.72961 -154.5576 49.021344 -52.341143 -460.35301 -127.72961 0 453500 -127.73505 -127.73505 6.4735893 2.5898696 7.1413765 9.6895217 -127.73505 0 453600 -127.73517 -127.73517 -0.55623846 -0.027947304 -0.55914039 -1.0816277 -127.73517 0 453700 -127.73517 -127.73517 0.92003127 1.5179298 0.68034046 0.5618236 -127.73517 0 453800 -127.73517 -127.73517 -0.061958444 -0.11549644 -0.044032647 -0.026346246 -127.73517 0 453900 -127.73517 -127.73517 0.0011539496 0.00061995429 0.0016583758 0.0011835186 -127.73517 0 454000 -127.73517 -127.73517 -1.7931908e-06 -2.4460253e-06 -1.1233893e-06 -1.8101579e-06 -127.73517 0 454100 -127.73517 -127.73517 2.2853444e-07 3.0158302e-07 1.6300082e-07 2.2101949e-07 -127.73517 0 454171 -127.73517 -127.73517 4.6497995e-08 2.0963494e-08 7.8759131e-08 3.977136e-08 -127.73517 0 Loop time of 1.94268 on 1 procs for 761 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 = -127.729608698 -127.735172458 -127.735172458 Force two-norm initial, final = 0.984239 1.9528e-10 Force max component initial, final = 0.947688 1.6208e-10 Final line search alpha, max atom move = 1 1.6208e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.575 | 1.575 | 1.575 | 0.0 | 81.08 Neigh | 0.14534 | 0.14534 | 0.14534 | 0.0 | 7.48 Comm | 0.062589 | 0.062589 | 0.062589 | 0.0 | 3.22 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.04 Other | | 0.1587 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 127 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454171 -127.79668 -127.79668 -150.31917 49.78087 -53.546734 -447.19166 -127.79668 0 454200 -127.80149 -127.80149 -0.44696593 -1.4522211 1.7713066 -1.6599833 -127.80149 0 454300 -127.80204 -127.80204 12.105466 8.647281 18.736642 8.9324761 -127.80204 0 454400 -127.80204 -127.80204 -0.03751101 -0.24617747 0.20579244 -0.072147997 -127.80204 0 454500 -127.80204 -127.80204 -0.17942382 -0.30131523 -0.20745882 -0.029497396 -127.80204 0 454600 -127.80204 -127.80204 -1.5379981e-05 0.001197574 0.00071902901 -0.001962743 -127.80204 0 454700 -127.80204 -127.80204 0.0030717412 0.0052033383 0.000888793 0.0031230922 -127.80204 0 454800 -127.80204 -127.80204 8.2355677e-06 7.2266915e-06 9.0304898e-06 8.4495217e-06 -127.80204 0 454900 -127.80204 -127.80204 -1.248578e-07 1.8627784e-07 2.288952e-07 -7.8974644e-07 -127.80204 0 454950 -127.80204 -127.80204 7.5893537e-09 1.63417e-08 9.1879116e-09 -2.7615502e-09 -127.80204 0 Loop time of 2.0883 on 1 procs for 779 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 = -127.79668008 -127.802042767 -127.802042767 Force two-norm initial, final = 0.95757 3.97779e-11 Force max component initial, final = 0.920221 3.36098e-11 Final line search alpha, max atom move = 1 3.36098e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7168 | 1.7168 | 1.7168 | 0.0 | 82.21 Neigh | 0.10281 | 0.10281 | 0.10281 | 0.0 | 4.92 Comm | 0.084664 | 0.084664 | 0.084664 | 0.0 | 4.05 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.04 Other | | 0.183 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51906 ave 51906 max 51906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51906 Ave neighs/atom = 447.466 Neighbor list builds = 105 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 : 454950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454950 -127.85576 -127.85576 -132.77341 43.813808 -52.962258 -389.17179 -127.85576 0 455000 -127.85956 -127.85956 5.5129944 13.263769 4.4495998 -1.1743854 -127.85956 0 455100 -127.85976 -127.85976 2.4198662 5.4577217 1.235009 0.56686794 -127.85976 0 455200 -127.85977 -127.85977 -0.68276918 -0.6654286 0.093735935 -1.4766149 -127.85977 0 455300 -127.85977 -127.85977 -0.81146172 -1.2138368 -1.1079675 -0.11258089 -127.85977 0 455400 -127.85977 -127.85977 0.055352154 0.08794292 0.030590291 0.047523251 -127.85977 0 455500 -127.85977 -127.85977 0.00054232336 0.0015662245 0.00071337239 -0.00065262683 -127.85977 0 455600 -127.85977 -127.85977 2.9188496e-06 2.0534288e-05 -5.0012332e-06 -6.7765058e-06 -127.85977 0 455700 -127.85977 -127.85977 -5.1675369e-07 5.0829905e-07 -5.7759521e-07 -1.4809649e-06 -127.85977 0 455800 -127.85977 -127.85977 -2.9744103e-08 -2.5611029e-07 1.575686e-07 9.3093788e-09 -127.85977 0 455900 -127.85977 -127.85977 -1.068502e-09 4.3046144e-08 8.3346571e-08 -1.2959822e-07 -127.85977 0 455945 -127.85977 -127.85977 -5.6744387e-09 -1.2176609e-08 -1.6859946e-09 -3.1607125e-09 -127.85977 0 Loop time of 3.05179 on 1 procs for 995 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 = -127.855763101 -127.859770199 -127.859770199 Force two-norm initial, final = 0.834714 5.97299e-11 Force max component initial, final = 0.800522 2.50352e-11 Final line search alpha, max atom move = 1 2.50352e-11 Iterations, force evaluations = 995 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4564 | 2.4564 | 2.4564 | 0.0 | 80.49 Neigh | 0.19456 | 0.19456 | 0.19456 | 0.0 | 6.38 Comm | 0.12779 | 0.12779 | 0.12779 | 0.0 | 4.19 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.03 Other | | 0.2718 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51938 ave 51938 max 51938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51938 Ave neighs/atom = 447.741 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455945 -127.89568 -127.89568 -84.681235 39.953754 -42.526995 -251.47046 -127.89568 0 456000 -127.89731 -127.89731 4.983603 3.6705697 6.026295 5.2539444 -127.89731 0 456100 -127.89739 -127.89739 -1.2109748 -0.72798388 -0.41687315 -2.4880673 -127.89739 0 456200 -127.89739 -127.89739 0.45086021 0.68133552 0.55579176 0.11545337 -127.89739 0 456300 -127.89739 -127.89739 0.055956406 0.12877698 0.14976258 -0.11067034 -127.89739 0 456400 -127.89739 -127.89739 -0.0012566491 0.0216238 0.0020721902 -0.027465938 -127.89739 0 456481 -127.89739 -127.89739 -0.00030388676 -0.0011093704 0.00050875896 -0.00031104885 -127.89739 0 Loop time of 1.73206 on 1 procs for 536 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 = -127.895679677 -127.897386295 -127.897386295 Force two-norm initial, final = 0.545607 5.29087e-06 Force max component initial, final = 0.517105 2.28048e-06 Final line search alpha, max atom move = 1 2.28048e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3401 | 1.3401 | 1.3401 | 0.0 | 77.37 Neigh | 0.18664 | 0.18664 | 0.18664 | 0.0 | 10.78 Comm | 0.061585 | 0.061585 | 0.061585 | 0.0 | 3.56 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.03 Other | | 0.1431 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 Neighbor list builds = 108 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 : 456481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456481 -127.905 -127.905 -17.669891 27.304935 -25.658641 -54.655969 -127.905 0 456500 -127.90506 -127.90506 -0.72834684 -1.7351057 -2.4381408 1.9882061 -127.90506 0 456600 -127.90508 -127.90508 -2.105722 -3.716917 -0.1769547 -2.4232943 -127.90508 0 456700 -127.90508 -127.90508 -0.24594357 0.11778739 -0.35510825 -0.50050986 -127.90508 0 456800 -127.90508 -127.90508 -0.027528975 -0.048075251 -0.08245016 0.047938485 -127.90508 0 456900 -127.90508 -127.90508 -0.0013168042 -0.001689242 -0.0016132496 -0.00064792097 -127.90508 0 457000 -127.90508 -127.90508 -4.7796454e-08 2.9144351e-07 -4.4223523e-07 7.4023586e-09 -127.90508 0 457100 -127.90508 -127.90508 -1.0697729e-08 -3.7359846e-09 -2.3352273e-08 -5.0049298e-09 -127.90508 0 457120 -127.90508 -127.90508 1.0157644e-09 9.7715323e-10 6.7390031e-10 1.3962397e-09 -127.90508 0 Loop time of 1.92631 on 1 procs for 639 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 = -127.904996132 -127.905076295 -127.905076295 Force two-norm initial, final = 0.138975 5.96356e-12 Force max component initial, final = 0.112368 2.87059e-12 Final line search alpha, max atom move = 1 2.87059e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5763 | 1.5763 | 1.5763 | 0.0 | 81.83 Neigh | 0.092595 | 0.092595 | 0.092595 | 0.0 | 4.81 Comm | 0.0981 | 0.0981 | 0.0981 | 0.0 | 5.09 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.03 Other | | 0.1585 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 457120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457120 -127.87875 -127.87875 63.009499 12.422893 -4.3204628 180.92607 -127.87875 0 457200 -127.87954 -127.87954 2.3620684 2.7841985 -2.4983612 6.8003678 -127.87954 0 457300 -127.87955 -127.87955 -0.50794958 -0.59529164 -0.71905985 -0.20949725 -127.87955 0 457400 -127.87955 -127.87955 -0.066008254 -0.0010269336 -0.15257386 -0.04442397 -127.87955 0 457500 -127.87955 -127.87955 -0.051451772 -0.054894636 -0.04219972 -0.057260959 -127.87955 0 457548 -127.87955 -127.87955 9.6459246e-05 -0.017756637 0.018792949 -0.00074693423 -127.87955 0 Loop time of 1.30812 on 1 procs for 428 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 = -127.878752965 -127.879548436 -127.879548436 Force two-norm initial, final = 0.383766 5.32368e-05 Force max component initial, final = 0.371954 3.86405e-05 Final line search alpha, max atom move = 1 3.86405e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 77.10 Neigh | 0.12648 | 0.12648 | 0.12648 | 0.0 | 9.67 Comm | 0.069065 | 0.069065 | 0.069065 | 0.0 | 5.28 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.03 Other | | 0.1035 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 457548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457548 -127.82272 -127.82272 135.85562 -4.4411058 17.136111 394.87186 -127.82272 0 457600 -127.82619 -127.82619 2.076314 -0.93814129 1.6919716 5.4751117 -127.82619 0 457700 -127.82633 -127.82633 -5.7551361 -14.79133 -0.92656069 -1.5475176 -127.82633 0 457800 -127.82635 -127.82635 -0.25145982 -0.41115087 -0.060550687 -0.2826779 -127.82635 0 457900 -127.82635 -127.82635 -0.14096812 -0.21478952 -0.072764241 -0.13535061 -127.82635 0 458000 -127.82635 -127.82635 0.016424056 0.013627043 0.019347004 0.016298121 -127.82635 0 458100 -127.82635 -127.82635 -0.00036829444 -0.00093806238 -0.00092148579 0.00075466486 -127.82635 0 458200 -127.82635 -127.82635 1.6509465e-05 0.00052023513 -0.00037650007 -9.4206668e-05 -127.82635 0 458300 -127.82635 -127.82635 -9.7888136e-08 6.0251119e-06 -1.5464379e-06 -4.7723385e-06 -127.82635 0 458337 -127.82635 -127.82635 2.5465061e-09 2.4280548e-09 1.0409149e-08 -5.1976859e-09 -127.82635 0 Loop time of 2.42619 on 1 procs for 789 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 = -127.822719142 -127.826346084 -127.826346084 Force two-norm initial, final = 0.836391 4.82745e-11 Force max component initial, final = 0.811901 2.14079e-11 Final line search alpha, max atom move = 1 2.14079e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9099 | 1.9099 | 1.9099 | 0.0 | 78.72 Neigh | 0.27157 | 0.27157 | 0.27157 | 0.0 | 11.19 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 4.15 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.03 Other | | 0.1429 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 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 : 458337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458337 -127.7498 -127.7498 183.65616 -25.550881 30.873597 545.64577 -127.7498 0 458400 -127.75601 -127.75601 -3.2062629 -7.1368409 1.2486962 -3.730644 -127.75601 0 458500 -127.7563 -127.7563 -0.46120578 -0.016667759 -0.1042091 -1.2627405 -127.7563 0 458600 -127.75631 -127.75631 0.076051268 0.067805332 -0.00027720053 0.16062567 -127.75631 0 458700 -127.75631 -127.75631 0.29898942 0.19796575 0.53188537 0.16711714 -127.75631 0 458800 -127.75631 -127.75631 -0.0042812584 0.00034005357 0.0048205017 -0.01800433 -127.75631 0 458900 -127.75631 -127.75631 0.001286461 0.0010424763 0.00095392675 0.0018629799 -127.75631 0 459000 -127.75631 -127.75631 0.00011939371 -0.00054232056 0.00076459433 0.00013590736 -127.75631 0 459100 -127.75631 -127.75631 -2.9468138e-07 8.6854096e-06 8.7810566e-06 -1.835051e-05 -127.75631 0 459200 -127.75631 -127.75631 -2.078659e-09 -5.6092898e-08 -6.9266127e-09 5.6783534e-08 -127.75631 0 459300 -127.75631 -127.75631 -6.434548e-09 -1.4557515e-08 -2.0378057e-10 -4.5423483e-09 -127.75631 0 459333 -127.75631 -127.75631 1.2174849e-09 1.2618229e-09 2.4928346e-10 2.1413484e-09 -127.75631 0 Loop time of 3.0044 on 1 procs for 996 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 = -127.749796876 -127.756310754 -127.756310754 Force two-norm initial, final = 1.1569 5.93448e-12 Force max component initial, final = 1.12224 4.40379e-12 Final line search alpha, max atom move = 1 4.40379e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3331 | 2.3331 | 2.3331 | 0.0 | 77.66 Neigh | 0.22208 | 0.22208 | 0.22208 | 0.0 | 7.39 Comm | 0.13936 | 0.13936 | 0.13936 | 0.0 | 4.64 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.03 Other | | 0.3085 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 131 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 : 459333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459333 -127.67211 -127.67211 205.46078 -33.244743 37.69605 611.93104 -127.67211 0 459400 -127.67986 -127.67986 2.1635126 -4.352836 -4.0989797 14.942354 -127.67986 0 459500 -127.68007 -127.68007 4.3579721 2.0803625 1.6835323 9.3100216 -127.68007 0 459600 -127.68007 -127.68007 -0.26563692 -1.0528029 0.57062315 -0.314731 -127.68007 0 459700 -127.68007 -127.68007 -0.052872697 1.5489445 -0.56219514 -1.1453675 -127.68007 0 459800 -127.68007 -127.68007 -0.096540758 -0.12316618 -0.020922479 -0.14553361 -127.68007 0 459900 -127.68007 -127.68007 0.031738705 0.035268665 0.009693475 0.050253976 -127.68007 0 460000 -127.68007 -127.68007 0.00027626142 0.00032851149 0.00042441557 7.5857204e-05 -127.68007 0 460100 -127.68007 -127.68007 -1.6380469e-05 1.3827801e-05 -4.8166613e-05 -1.4802595e-05 -127.68007 0 460157 -127.68007 -127.68007 5.2248745e-08 -2.591518e-09 5.4346465e-08 1.0499129e-07 -127.68007 0 Loop time of 2.5074 on 1 procs for 824 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 = -127.672105327 -127.680067353 -127.680067353 Force two-norm initial, final = 1.29809 2.44818e-10 Force max component initial, final = 1.25906 2.16008e-10 Final line search alpha, max atom move = 1 2.16008e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9417 | 1.9417 | 1.9417 | 0.0 | 77.44 Neigh | 0.28629 | 0.28629 | 0.28629 | 0.0 | 11.42 Comm | 0.062757 | 0.062757 | 0.062757 | 0.0 | 2.50 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.03 Other | | 0.2156 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51803 ave 51803 max 51803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51803 Ave neighs/atom = 446.578 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 : 460157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460157 -127.59758 -127.59758 200.51354 -46.417176 37.722248 610.23553 -127.59758 0 460200 -127.60484 -127.60484 -25.913392 5.9361432 -6.6308226 -77.045497 -127.60484 0 460300 -127.60538 -127.60538 3.1879313 -2.4865329 8.4076911 3.6426359 -127.60538 0 460400 -127.60539 -127.60539 0.33890678 0.47007615 0.38810186 0.15854234 -127.60539 0 460500 -127.60539 -127.60539 -0.00025182339 0.16076879 -0.23188157 0.070357307 -127.60539 0 460600 -127.60539 -127.60539 -2.2428727e-05 -0.00050108756 -0.001447781 0.0018815824 -127.60539 0 460638 -127.60539 -127.60539 -0.00055129292 -0.00037493693 -0.00057520231 -0.00070373953 -127.60539 0 Loop time of 1.62735 on 1 procs for 481 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 = -127.597578039 -127.605392845 -127.605392845 Force two-norm initial, final = 1.2962 3.5655e-06 Force max component initial, final = 1.25614 1.44854e-06 Final line search alpha, max atom move = 1 1.44854e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1731 | 1.1731 | 1.1731 | 0.0 | 72.08 Neigh | 0.19432 | 0.19432 | 0.19432 | 0.0 | 11.94 Comm | 0.082944 | 0.082944 | 0.082944 | 0.0 | 5.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.03 Other | | 0.1764 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460638 -127.53032 -127.53032 190.59939 -44.726073 39.955755 576.56848 -127.53032 0 460700 -127.53692 -127.53692 -5.9642615 -15.085896 1.6504089 -4.4572969 -127.53692 0 460800 -127.5371 -127.5371 1.4568411 0.46292254 1.9245295 1.9830711 -127.5371 0 460900 -127.5371 -127.5371 1.1126448 1.8664033 0.48308502 0.98844611 -127.5371 0 461000 -127.5371 -127.5371 0.071449294 0.022634725 -3.4331854 3.6248986 -127.5371 0 461100 -127.5371 -127.5371 0.061341386 -0.018545268 0.13944632 0.063123102 -127.5371 0 461200 -127.5371 -127.5371 0.0064029728 -0.023072197 0.04294643 -0.00066531438 -127.5371 0 461300 -127.5371 -127.5371 0.051757576 0.057237949 0.042780657 0.055254122 -127.5371 0 461400 -127.5371 -127.5371 0.010131544 0.010646831 0.011333091 0.0084147088 -127.5371 0 461500 -127.5371 -127.5371 1.2291651e-05 1.6131395e-05 2.063664e-05 1.0691724e-07 -127.5371 0 461568 -127.5371 -127.5371 1.9163823e-06 1.0961491e-06 1.7371653e-06 2.9158326e-06 -127.5371 0 Loop time of 2.8501 on 1 procs for 930 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 = -127.530322948 -127.537104614 -127.537104614 Force two-norm initial, final = 1.22436 1.3888e-08 Force max component initial, final = 1.18738 6.00466e-09 Final line search alpha, max atom move = 1 6.00466e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3415 | 2.3415 | 2.3415 | 0.0 | 82.15 Neigh | 0.18643 | 0.18643 | 0.18643 | 0.0 | 6.54 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 3.79 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.03 Other | | 0.2129 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 461568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461568 -127.4724 -127.4724 162.3638 -45.174355 32.18162 500.08414 -127.4724 0 461600 -127.47721 -127.47721 6.1992819 5.0426759 4.9518324 8.6033374 -127.47721 0 461700 -127.47761 -127.47761 0.30180758 0.020468087 0.59207187 0.29288278 -127.47761 0 461800 -127.47762 -127.47762 -0.15357498 -0.035419626 0.64619406 -1.0714994 -127.47762 0 461900 -127.47762 -127.47762 -0.066912229 0.0052870626 -0.12071489 -0.085308861 -127.47762 0 462000 -127.47762 -127.47762 0.10891901 0.2163604 0.038922246 0.071474375 -127.47762 0 462100 -127.47762 -127.47762 0.00030985825 0.00011449971 8.4500802e-05 0.00073057424 -127.47762 0 462200 -127.47762 -127.47762 1.2679956e-06 2.4960193e-06 6.6757724e-06 -5.367805e-06 -127.47762 0 462277 -127.47762 -127.47762 4.9059075e-08 8.2809709e-06 -9.3733432e-07 -7.1964594e-06 -127.47762 0 Loop time of 2.24187 on 1 procs for 709 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 = -127.472403358 -127.477622123 -127.477622123 Force two-norm initial, final = 1.0633 2.28309e-08 Force max component initial, final = 1.03033 1.70692e-08 Final line search alpha, max atom move = 1 1.70692e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7773 | 1.7773 | 1.7773 | 0.0 | 79.28 Neigh | 0.15807 | 0.15807 | 0.15807 | 0.0 | 7.05 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 5.30 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.03 Other | | 0.1869 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 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 : 462277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462277 -127.42423 -127.42423 137.97755 -40.574977 27.42221 427.08543 -127.42423 0 462300 -127.42756 -127.42756 2.3645948 1.11024 -0.75304061 6.736585 -127.42756 0 462400 -127.42796 -127.42796 -0.34417218 -3.0349817 2.0480389 -0.045573791 -127.42796 0 462500 -127.42797 -127.42797 -0.97074386 -1.0740283 -1.4104391 -0.42776416 -127.42797 0 462600 -127.42797 -127.42797 -0.13956214 -0.42202454 -0.10730161 0.11063972 -127.42797 0 462700 -127.42797 -127.42797 -0.010160526 0.08229689 -0.066248616 -0.046529852 -127.42797 0 462800 -127.42797 -127.42797 -0.040545895 -0.11226632 0.025155439 -0.034526808 -127.42797 0 462900 -127.42798 -127.42798 -0.027006216 -0.027037469 -0.0084905278 -0.045490652 -127.42798 0 463000 -127.42798 -127.42798 0.0032877452 0.054669438 0.016573234 -0.061379437 -127.42798 0 463100 -127.42798 -127.42798 -4.3496156e-05 -0.00011119836 0.00021902236 -0.00023831246 -127.42798 0 463200 -127.42798 -127.42798 -1.2243937e-07 -2.3465486e-07 -3.2218352e-07 1.8952028e-07 -127.42798 0 463300 -127.42798 -127.42798 2.8943078e-09 4.401256e-09 -3.1207844e-08 3.5489511e-08 -127.42798 0 463400 -127.42798 -127.42798 1.1365463e-08 5.3480043e-09 1.7393338e-08 1.1355047e-08 -127.42798 0 463435 -127.42798 -127.42798 -7.0626351e-10 -5.3202302e-10 -1.2218045e-09 -3.6496297e-10 -127.42798 0 Loop time of 3.44518 on 1 procs for 1158 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 = -127.424227535 -127.427975038 -127.427975038 Force two-norm initial, final = 0.907747 3.72098e-12 Force max component initial, final = 0.880275 2.51907e-12 Final line search alpha, max atom move = 1 2.51907e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7231 | 2.7231 | 2.7231 | 0.0 | 79.04 Neigh | 0.20724 | 0.20724 | 0.20724 | 0.0 | 6.02 Comm | 0.1549 | 0.1549 | 0.1549 | 0.0 | 4.50 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.03 Other | | 0.3585 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 463435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463435 -127.38599 -127.38599 108.48064 -33.064321 21.290139 337.21611 -127.38599 0 463500 -127.38834 -127.38834 -1.49176 0.96279631 -3.2967135 -2.1413628 -127.38834 0 463600 -127.38839 -127.38839 0.35323211 -0.24481193 -0.49026789 1.7947761 -127.38839 0 463700 -127.38839 -127.38839 0.33288528 0.32748875 0.25940399 0.41176309 -127.38839 0 463800 -127.38839 -127.38839 0.43646779 0.32119466 0.49565253 0.49255618 -127.38839 0 463900 -127.38839 -127.38839 -0.0058062793 -0.0087642794 -0.002329821 -0.0063247376 -127.38839 0 464000 -127.38839 -127.38839 -0.0057400366 -0.002470201 0.0019512695 -0.016701178 -127.38839 0 464017 -127.38839 -127.38839 -0.0029374083 -0.00072266805 -0.0057626351 -0.0023269219 -127.38839 0 Loop time of 1.81116 on 1 procs for 582 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 = -127.385988141 -127.388389102 -127.388389102 Force two-norm initial, final = 0.717218 1.33934e-05 Force max component initial, final = 0.695283 1.18846e-05 Final line search alpha, max atom move = 1 1.18846e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4592 | 1.4592 | 1.4592 | 0.0 | 80.57 Neigh | 0.14292 | 0.14292 | 0.14292 | 0.0 | 7.89 Comm | 0.046135 | 0.046135 | 0.046135 | 0.0 | 2.55 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.03 Other | | 0.1621 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 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 : 464017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464017 -127.35749 -127.35749 78.641398 -29.375019 14.670159 250.62905 -127.35749 0 464100 -127.35882 -127.35882 8.2356309 9.4754179 21.374256 -6.1427817 -127.35882 0 464200 -127.35883 -127.35883 -0.21264461 -0.47938746 -0.88363094 0.72508457 -127.35883 0 464300 -127.35884 -127.35884 0.29592053 0.15260546 -0.029706663 0.76486278 -127.35884 0 464400 -127.35884 -127.35884 0.057825433 0.0047969635 0.0041426146 0.16453672 -127.35884 0 464500 -127.35884 -127.35884 -0.0458715 -0.010366503 -0.10027102 -0.026976979 -127.35884 0 464600 -127.35884 -127.35884 -0.063340807 -0.076777867 -0.04413128 -0.069113273 -127.35884 0 464700 -127.35884 -127.35884 -0.011735731 0.0043171852 -0.0064347715 -0.033089608 -127.35884 0 464800 -127.35884 -127.35884 0.00067259672 -0.0015564496 0.00053311104 0.0030411287 -127.35884 0 464900 -127.35884 -127.35884 0.00014294253 -0.00052907331 0.00042197231 0.00053592858 -127.35884 0 464922 -127.35884 -127.35884 0.00027139902 0.0013499308 -1.8498117e-05 -0.00051723566 -127.35884 0 Loop time of 2.68366 on 1 procs for 905 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 = -127.357489331 -127.358835661 -127.358835661 Force two-norm initial, final = 0.533972 3.00233e-06 Force max component initial, final = 0.516899 2.78476e-06 Final line search alpha, max atom move = 1 2.78476e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2161 | 2.2161 | 2.2161 | 0.0 | 82.58 Neigh | 0.1485 | 0.1485 | 0.1485 | 0.0 | 5.53 Comm | 0.089523 | 0.089523 | 0.089523 | 0.0 | 3.34 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.03 Other | | 0.2284 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 464922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464922 -127.33856 -127.33856 52.972104 -19.015818 10.599975 167.33216 -127.33856 0 465000 -127.33916 -127.33916 -1.2721573 -1.5169358 -1.2737877 -1.0257484 -127.33916 0 465100 -127.33917 -127.33917 -0.71677896 -0.35580827 -0.93817206 -0.85635655 -127.33917 0 465200 -127.33917 -127.33917 0.10917316 0.15812118 0.026721474 0.14267682 -127.33917 0 465300 -127.33917 -127.33917 -0.00040045077 0.00068997259 -0.0017378966 -0.00015342827 -127.33917 0 465341 -127.33917 -127.33917 5.1339861e-05 6.3154436e-05 3.3877002e-05 5.6988144e-05 -127.33917 0 Loop time of 1.32459 on 1 procs for 419 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 = -127.338558256 -127.339165393 -127.339165393 Force two-norm initial, final = 0.356349 7.49095e-07 Force max component initial, final = 0.345179 1.69422e-07 Final line search alpha, max atom move = 1 1.69422e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0854 | 1.0854 | 1.0854 | 0.0 | 81.94 Neigh | 0.13565 | 0.13565 | 0.13565 | 0.0 | 10.24 Comm | 0.02456 | 0.02456 | 0.02456 | 0.0 | 1.85 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.03 Other | | 0.07844 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51701 ave 51701 max 51701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51701 Ave neighs/atom = 445.698 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465341 -127.32908 -127.32908 27.553737 -6.9789964 5.252913 84.387295 -127.32908 0 465400 -127.32923 -127.32923 -0.50877986 -0.74440839 -0.54137419 -0.240557 -127.32923 0 465500 -127.32923 -127.32923 0.45205594 0.52083184 0.75295856 0.082377416 -127.32923 0 465600 -127.32923 -127.32923 0.076273679 -0.17036108 -0.0073408132 0.40652293 -127.32923 0 465700 -127.32923 -127.32923 0.0093599613 -0.00062121158 0.010633354 0.018067742 -127.32923 0 465800 -127.32923 -127.32923 0.00018127775 0.00030308364 0.00062031501 -0.0003795654 -127.32923 0 465900 -127.32923 -127.32923 5.2030171e-06 4.2515106e-06 9.800674e-06 1.5568667e-06 -127.32923 0 466000 -127.32923 -127.32923 9.8973892e-08 1.1740002e-07 1.6683921e-07 1.2682451e-08 -127.32923 0 466055 -127.32923 -127.32923 -2.0398762e-09 -1.4059007e-09 -2.2967513e-09 -2.4169765e-09 -127.32923 0 Loop time of 2.0302 on 1 procs for 714 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 = -127.329076157 -127.329232124 -127.329232124 Force two-norm initial, final = 0.179177 9.85835e-12 Force max component initial, final = 0.174103 4.98657e-12 Final line search alpha, max atom move = 1 4.98657e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.637 | 1.637 | 1.637 | 0.0 | 80.63 Neigh | 0.049544 | 0.049544 | 0.049544 | 0.0 | 2.44 Comm | 0.035638 | 0.035638 | 0.035638 | 0.0 | 1.76 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.04 Other | | 0.3071 | | | 15.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51665 ave 51665 max 51665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51665 Ave neighs/atom = 445.388 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 : 466055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466055 -127.32891 -127.32891 0.4323558 -0.93652843 0.82507156 1.4085243 -127.32891 0 466100 -127.32891 -127.32891 0.09561685 0.00854881 0.14058655 0.13771519 -127.32891 0 466200 -127.32891 -127.32891 0.00030266047 0.00011715268 0.00038585957 0.00040496917 -127.32891 0 466300 -127.32891 -127.32891 7.361521e-05 9.7292289e-05 5.0704357e-05 7.2848984e-05 -127.32891 0 466400 -127.32891 -127.32891 2.0928071e-06 2.719556e-06 1.4361196e-06 2.1227457e-06 -127.32891 0 466500 -127.32891 -127.32891 -1.1825379e-09 5.5529218e-09 -1.2204452e-08 3.1039165e-09 -127.32891 0 466565 -127.32891 -127.32891 1.3842305e-09 4.1492044e-09 2.7245859e-09 -2.7210987e-09 -127.32891 0 Loop time of 1.39513 on 1 procs for 510 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 = -127.328909123 -127.328909282 -127.328909282 Force two-norm initial, final = 0.00411363 1.32721e-11 Force max component initial, final = 0.0029062 8.56105e-12 Final line search alpha, max atom move = 1 8.56105e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.195 | 1.195 | 1.195 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036634 | 0.036634 | 0.036634 | 0.0 | 2.63 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.04 Other | | 0.1628 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51604 ave 51604 max 51604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51604 Ave neighs/atom = 444.862 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466565 -127.33813 -127.33813 -23.073601 10.413602 -4.5874598 -75.046946 -127.33813 0 466600 -127.33825 -127.33825 -3.0079833 -1.5414219 -2.8689052 -4.6136229 -127.33825 0 466700 -127.33826 -127.33826 -0.60375798 -0.34264023 -0.57419745 -0.89443627 -127.33826 0 466800 -127.33826 -127.33826 0.045193381 0.0046366285 -0.11843932 0.24938283 -127.33826 0 466900 -127.33826 -127.33826 0.0043968322 0.061003268 0.034291384 -0.082104155 -127.33826 0 467000 -127.33826 -127.33826 0.0020736553 0.0018964705 0.0018932853 0.0024312102 -127.33826 0 467100 -127.33826 -127.33826 0.00016930245 8.0434196e-05 1.4478165e-05 0.00041299499 -127.33826 0 467200 -127.33826 -127.33826 3.0991473e-07 -2.3654368e-06 -1.0324461e-06 4.3276272e-06 -127.33826 0 467258 -127.33826 -127.33826 3.02394e-08 4.1189351e-08 -6.1939427e-08 1.1146828e-07 -127.33826 0 Loop time of 2.00415 on 1 procs for 693 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 = -127.338130122 -127.338259442 -127.338259442 Force two-norm initial, final = 0.160333 2.86232e-10 Force max component initial, final = 0.154844 2.29993e-10 Final line search alpha, max atom move = 1 2.29993e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.632 | 1.632 | 1.632 | 0.0 | 81.43 Neigh | 0.10823 | 0.10823 | 0.10823 | 0.0 | 5.40 Comm | 0.082901 | 0.082901 | 0.082901 | 0.0 | 4.14 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.04 Other | | 0.1802 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51660 ave 51660 max 51660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51660 Ave neighs/atom = 445.345 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 : 467258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467258 -127.35673 -127.35673 -47.923907 17.541328 -9.2389202 -152.07413 -127.35673 0 467300 -127.35724 -127.35724 -6.9864565 -12.892591 -3.6462422 -4.4205369 -127.35724 0 467400 -127.35727 -127.35727 -0.82285281 0.040830033 -1.5474582 -0.96193025 -127.35727 0 467500 -127.35727 -127.35727 0.023754233 0.092077135 -0.062638241 0.041823804 -127.35727 0 467600 -127.35727 -127.35727 -0.11855966 -0.096762305 -0.096092815 -0.16282387 -127.35727 0 467700 -127.35727 -127.35727 -0.011197199 -0.03190098 0.032565934 -0.034256551 -127.35727 0 467800 -127.35727 -127.35727 -0.0010573214 -0.0015802664 -0.0011479588 -0.00044373911 -127.35727 0 467900 -127.35727 -127.35727 -1.4985114e-05 -1.062588e-05 -2.2712213e-05 -1.1617248e-05 -127.35727 0 468000 -127.35727 -127.35727 -5.9269216e-07 -1.2345195e-06 -3.6832618e-07 -1.7523083e-07 -127.35727 0 468054 -127.35727 -127.35727 -7.8226984e-09 -3.0256933e-08 -1.4888452e-08 2.167729e-08 -127.35727 0 Loop time of 2.45107 on 1 procs for 796 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 = -127.356734075 -127.357271752 -127.357271752 Force two-norm initial, final = 0.32391 8.724e-11 Force max component initial, final = 0.313753 6.24155e-11 Final line search alpha, max atom move = 1 6.24155e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9553 | 1.9553 | 1.9553 | 0.0 | 79.77 Neigh | 0.1396 | 0.1396 | 0.1396 | 0.0 | 5.70 Comm | 0.08421 | 0.08421 | 0.08421 | 0.0 | 3.44 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.03 Other | | 0.2709 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51668 ave 51668 max 51668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51668 Ave neighs/atom = 445.414 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468054 -127.38488 -127.38488 -71.750554 24.22069 -13.223116 -226.24924 -127.38488 0 468100 -127.38603 -127.38603 -2.9576157 -4.5214589 -3.7155144 -0.6358738 -127.38603 0 468200 -127.3861 -127.3861 -0.049190164 -0.99549428 -0.035825316 0.8837491 -127.3861 0 468300 -127.3861 -127.3861 -0.12588566 -0.34311138 -0.10263108 0.068085488 -127.3861 0 468400 -127.3861 -127.3861 -0.1897195 -0.34521843 0.061030887 -0.28497096 -127.3861 0 468495 -127.3861 -127.3861 -0.0055832278 -0.0077707566 0.00179327 -0.010772197 -127.3861 0 Loop time of 1.43858 on 1 procs for 441 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 = -127.384881748 -127.386096796 -127.386096796 Force two-norm initial, final = 0.481441 2.85439e-05 Force max component initial, final = 0.466725 2.22218e-05 Final line search alpha, max atom move = 1 2.22218e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0637 | 1.0637 | 1.0637 | 0.0 | 73.94 Neigh | 0.20334 | 0.20334 | 0.20334 | 0.0 | 14.13 Comm | 0.068718 | 0.068718 | 0.068718 | 0.0 | 4.78 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.03 Other | | 0.1022 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51684 ave 51684 max 51684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51684 Ave neighs/atom = 445.552 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 : 468495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468495 -127.42279 -127.42279 -97.53131 27.732564 -20.231808 -300.09469 -127.42279 0 468500 -127.42422 -127.42422 -31.662361 20.190271 7.0815423 -122.2589 -127.42422 0 468600 -127.42494 -127.42494 -9.3688234 -22.471988 -4.4771218 -1.1573601 -127.42494 0 468700 -127.42495 -127.42495 -1.5057179 0.44291833 -1.1737085 -3.7863637 -127.42495 0 468800 -127.42495 -127.42495 0.023218197 0.040681259 0.075912815 -0.046939482 -127.42495 0 468900 -127.42495 -127.42495 -0.13889418 -0.05354072 -0.21130802 -0.1518338 -127.42495 0 469000 -127.42495 -127.42495 -0.000312909 -0.00044531603 0.0012653276 -0.0017587386 -127.42495 0 469100 -127.42495 -127.42495 -0.001213592 -0.0024889181 0.0021734941 -0.0033253521 -127.42495 0 469200 -127.42495 -127.42495 1.4618995e-06 2.3704178e-05 -1.559578e-05 -3.7226992e-06 -127.42495 0 469300 -127.42495 -127.42495 1.2855325e-07 1.4659174e-07 2.5205985e-07 -1.2991852e-08 -127.42495 0 469400 -127.42495 -127.42495 -3.1673881e-09 -3.5010021e-09 1.5663661e-10 -6.1577987e-09 -127.42495 0 469476 -127.42495 -127.42495 6.1563763e-10 2.6871926e-09 6.2945708e-09 -7.1348505e-09 -127.42495 0 Loop time of 2.85406 on 1 procs for 981 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 = -127.422791841 -127.424954609 -127.424954609 Force two-norm initial, final = 0.637876 2.14611e-11 Force max component initial, final = 0.618932 1.47153e-11 Final line search alpha, max atom move = 1 1.47153e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2423 | 2.2423 | 2.2423 | 0.0 | 78.56 Neigh | 0.18226 | 0.18226 | 0.18226 | 0.0 | 6.39 Comm | 0.1154 | 0.1154 | 0.1154 | 0.0 | 4.04 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.03 Other | | 0.3129 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51684 ave 51684 max 51684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51684 Ave neighs/atom = 445.552 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469476 -127.47058 -127.47058 -118.89248 32.707522 -23.369597 -366.01536 -127.47058 0 469500 -127.47348 -127.47348 15.665493 14.730045 18.978259 13.288175 -127.47348 0 469600 -127.4739 -127.4739 -2.0158644 -3.0325788 -2.689815 -0.32519945 -127.4739 0 469700 -127.4739 -127.4739 -0.26071331 -0.072505216 -0.2688079 -0.44082681 -127.4739 0 469800 -127.4739 -127.4739 0.0050977617 -0.030727843 0.049693713 -0.0036725853 -127.4739 0 469900 -127.4739 -127.4739 -0.0045063666 -0.0046652849 -0.0035668356 -0.0052869795 -127.4739 0 469983 -127.4739 -127.4739 -1.0646951e-05 -2.8297039e-05 -9.841647e-05 9.4772657e-05 -127.4739 0 Loop time of 1.71026 on 1 procs for 507 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 = -127.470576965 -127.473900686 -127.473900686 Force two-norm initial, final = 0.777848 1.0397e-06 Force max component initial, final = 0.75468 2.03275e-07 Final line search alpha, max atom move = 1 2.03275e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2262 | 1.2262 | 1.2262 | 0.0 | 71.70 Neigh | 0.24292 | 0.24292 | 0.24292 | 0.0 | 14.20 Comm | 0.037336 | 0.037336 | 0.037336 | 0.0 | 2.18 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.03 Other | | 0.2031 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51747 ave 51747 max 51747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51747 Ave neighs/atom = 446.095 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 : 469983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469983 -127.5281 -127.5281 -138.69661 37.267626 -26.669186 -426.68827 -127.5281 0 470000 -127.532 -127.532 -12.292201 -19.139313 -15.981722 -1.7555676 -127.532 0 470100 -127.53269 -127.53269 1.5083316 -3.1058521 4.9009646 2.7298824 -127.53269 0 470200 -127.53271 -127.53271 -0.3265388 -0.54573763 -0.60038884 0.16651008 -127.53271 0 470300 -127.53271 -127.53271 -1.1640323 -0.32616572 -1.0483072 -2.1176238 -127.53271 0 470400 -127.53271 -127.53271 0.022459298 0.17224224 -0.14387725 0.039012909 -127.53271 0 470500 -127.53271 -127.53271 0.0069987782 -0.020577005 0.029617304 0.011956036 -127.53271 0 470600 -127.53271 -127.53271 0.019528012 -0.00067463 0.074555284 -0.015296618 -127.53271 0 470700 -127.53271 -127.53271 -0.016875455 0.025069704 -0.10883261 0.033136539 -127.53271 0 470800 -127.53271 -127.53271 -0.00035762833 -0.00052425853 -0.00025332495 -0.00029530151 -127.53271 0 470900 -127.53271 -127.53271 -6.7318339e-07 -3.1644386e-06 1.256848e-06 -1.1195962e-07 -127.53271 0 471000 -127.53271 -127.53271 -2.7015554e-08 3.8557282e-09 -5.9142174e-08 -2.5760216e-08 -127.53271 0 471073 -127.53271 -127.53271 4.9579505e-10 1.5837775e-09 1.1497297e-11 -1.0788962e-10 -127.53271 0 Loop time of 3.25057 on 1 procs for 1090 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 = -127.528097159 -127.532705967 -127.532705967 Force two-norm initial, final = 0.906685 5.02716e-12 Force max component initial, final = 0.87948 3.26296e-12 Final line search alpha, max atom move = 1 3.26296e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6022 | 2.6022 | 2.6022 | 0.0 | 80.05 Neigh | 0.24644 | 0.24644 | 0.24644 | 0.0 | 7.58 Comm | 0.10366 | 0.10366 | 0.10366 | 0.0 | 3.19 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.016693 | 0.016693 | 0.016693 | 0.0 | 0.51 Other | | 0.2813 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51747 ave 51747 max 51747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51747 Ave neighs/atom = 446.095 Neighbor list builds = 128 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 : 471073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471073 -127.59443 -127.59443 -156.81969 37.579801 -31.061227 -476.97763 -127.59443 0 471100 -127.59957 -127.59957 20.897833 23.924172 28.837433 9.9318938 -127.59957 0 471200 -127.60028 -127.60028 2.9720698 0.62265556 4.9738118 3.3197419 -127.60028 0 471300 -127.60033 -127.60033 -0.01029785 -1.7334495 0.89560525 0.80695068 -127.60033 0 471400 -127.60033 -127.60033 -0.2986492 -0.5104462 -0.43832207 0.052820685 -127.60033 0 471500 -127.60033 -127.60033 0.028604986 0.030226052 0.044020695 0.011568212 -127.60033 0 471600 -127.60033 -127.60033 6.8852942e-05 0.00029302431 0.00017722256 -0.00026368804 -127.60033 0 471700 -127.60033 -127.60033 -0.00010817163 -5.8702633e-05 3.3678628e-05 -0.00029949089 -127.60033 0 471800 -127.60033 -127.60033 1.3532731e-06 1.0537355e-06 1.5539e-06 1.4521837e-06 -127.60033 0 471900 -127.60033 -127.60033 1.2147048e-09 1.4575682e-08 -1.0524483e-08 -4.0708488e-10 -127.60033 0 471981 -127.60033 -127.60033 -2.830822e-09 9.9362086e-10 -1.8932537e-09 -7.592833e-09 -127.60033 0 Loop time of 2.76876 on 1 procs for 908 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 = -127.594426671 -127.6003324 -127.6003324 Force two-norm initial, final = 1.01315 1.6419e-11 Force max component initial, final = 0.98275 1.56445e-11 Final line search alpha, max atom move = 1 1.56445e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0866 | 2.0866 | 2.0866 | 0.0 | 75.36 Neigh | 0.21785 | 0.21785 | 0.21785 | 0.0 | 7.87 Comm | 0.15476 | 0.15476 | 0.15476 | 0.0 | 5.59 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.03 Other | | 0.3083 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 Neighbor list builds = 137 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 : 471981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471981 -127.66769 -127.66769 -168.03243 35.460868 -31.764374 -507.79379 -127.66769 0 472000 -127.67355 -127.67355 -28.620272 -75.118251 -56.584754 45.84219 -127.67355 0 472100 -127.67447 -127.67447 -3.4552137 -0.74185178 -13.068132 3.4443428 -127.67447 0 472200 -127.67454 -127.67454 0.46641851 3.9383489 -0.53078356 -2.0083098 -127.67454 0 472300 -127.67455 -127.67455 0.4374709 0.34577508 0.67065557 0.29598205 -127.67455 0 472400 -127.67455 -127.67455 -0.13519201 0.41058345 -0.11068664 -0.70547284 -127.67455 0 472500 -127.67455 -127.67455 -0.12251901 -0.21867205 0.075345272 -0.22423024 -127.67455 0 472600 -127.67455 -127.67455 -0.028519284 -0.017131206 -0.087717251 0.019290606 -127.67455 0 472700 -127.67455 -127.67455 -0.0092813103 -0.029101184 0.023223291 -0.021966038 -127.67455 0 472800 -127.67455 -127.67455 2.4669762e-05 0.001222976 -0.00023235014 -0.00091661655 -127.67455 0 472900 -127.67455 -127.67455 2.5516184e-05 -3.2488893e-07 5.7539153e-05 1.9334286e-05 -127.67455 0 473000 -127.67455 -127.67455 -5.4673498e-09 -2.1293516e-07 3.242868e-07 -1.277537e-07 -127.67455 0 473065 -127.67455 -127.67455 -3.2538101e-09 -9.1091647e-09 4.6675999e-09 -5.3198656e-09 -127.67455 0 Loop time of 3.42623 on 1 procs for 1084 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 = -127.667693176 -127.674547676 -127.674547676 Force two-norm initial, final = 1.07806 2.75466e-11 Force max component initial, final = 1.04578 1.87493e-11 Final line search alpha, max atom move = 1 1.87493e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6944 | 2.6944 | 2.6944 | 0.0 | 78.64 Neigh | 0.41387 | 0.41387 | 0.41387 | 0.0 | 12.08 Comm | 0.064766 | 0.064766 | 0.064766 | 0.0 | 1.89 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.03 Other | | 0.2518 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 188 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473065 -127.74378 -127.74378 -169.08483 30.777763 -29.075152 -508.95709 -127.74378 0 473100 -127.75035 -127.75035 -2.0283463 -7.2656387 -4.4691966 5.6497963 -127.75035 0 473200 -127.75077 -127.75077 7.2435715 0.73737128 7.8926931 13.10065 -127.75077 0 473300 -127.75078 -127.75078 -0.18826873 -0.2537436 0.16373406 -0.47479667 -127.75078 0 473400 -127.75078 -127.75078 0.42816367 0.44807498 0.57681136 0.25960467 -127.75078 0 473500 -127.75078 -127.75078 0.0033167579 0.0027434143 0.0044713445 0.002735515 -127.75078 0 473600 -127.75078 -127.75078 -3.1454929e-05 -6.5648379e-05 1.1451665e-05 -4.0168073e-05 -127.75078 0 473700 -127.75078 -127.75078 -2.045302e-06 -1.1378596e-05 -2.6061511e-05 3.1304201e-05 -127.75078 0 473800 -127.75078 -127.75078 -9.4592423e-09 2.7568998e-07 -3.1290764e-07 8.8399354e-09 -127.75078 0 473900 -127.75078 -127.75078 5.4937628e-10 6.1331405e-10 1.2718319e-09 -2.3701712e-10 -127.75078 0 Loop time of 2.66214 on 1 procs for 835 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 = -127.743775431 -127.750784551 -127.750784551 Force two-norm initial, final = 1.0799 3.55198e-12 Force max component initial, final = 1.0477 2.61709e-12 Final line search alpha, max atom move = 1 2.61709e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9571 | 1.9571 | 1.9571 | 0.0 | 73.52 Neigh | 0.3271 | 0.3271 | 0.3271 | 0.0 | 12.29 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 4.94 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.03 Other | | 0.2453 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 185 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473900 -127.81558 -127.81558 -157.28057 20.157445 -24.498887 -467.50028 -127.81558 0 474000 -127.82143 -127.82143 -2.7366156 -3.00211 -2.8069309 -2.400806 -127.82143 0 474100 -127.82152 -127.82152 0.59622132 0.90893307 0.47183981 0.40789108 -127.82152 0 474200 -127.82152 -127.82152 -0.26937762 -1.3551211 -0.52151536 1.0685036 -127.82152 0 474300 -127.82152 -127.82152 0.34256308 0.19156494 0.35435159 0.48177273 -127.82152 0 474400 -127.82152 -127.82152 0.00067806033 0.007948769 -0.0013093319 -0.0046052561 -127.82152 0 474500 -127.82152 -127.82152 4.8714912e-06 -4.0082259e-05 1.1695602e-05 4.3001131e-05 -127.82152 0 474600 -127.82152 -127.82152 4.6586161e-08 -1.1589391e-07 4.231385e-09 2.5142101e-07 -127.82152 0 474700 -127.82152 -127.82152 -7.2125764e-08 -7.4666085e-08 -1.7411241e-08 -1.2429996e-07 -127.82152 0 474727 -127.82152 -127.82152 -1.7637747e-08 -2.0468232e-08 -1.4428898e-08 -1.8016111e-08 -127.82152 0 Loop time of 2.53493 on 1 procs for 827 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 = -127.815579652 -127.821519883 -127.821519883 Force two-norm initial, final = 0.990897 6.51377e-11 Force max component initial, final = 0.961926 4.20928e-11 Final line search alpha, max atom move = 1 4.20928e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8925 | 1.8925 | 1.8925 | 0.0 | 74.66 Neigh | 0.30273 | 0.30273 | 0.30273 | 0.0 | 11.94 Comm | 0.05787 | 0.05787 | 0.05787 | 0.0 | 2.28 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.03 Other | | 0.2808 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 Neighbor list builds = 148 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474727 -127.87268 -127.87268 -124.35358 4.7417541 -15.563234 -362.23925 -127.87268 0 474800 -127.87612 -127.87612 -3.9420169 -2.7760519 -3.895047 -5.1549518 -127.87612 0 474900 -127.87621 -127.87621 0.25681502 0.28176691 0.25744891 0.23122924 -127.87621 0 475000 -127.87621 -127.87621 0.11542388 0.21049788 -0.21416176 0.3499355 -127.87621 0 475100 -127.87621 -127.87621 0.010189737 0.012889577 0.132216 -0.11453637 -127.87621 0 475200 -127.87621 -127.87621 -0.052347955 -0.0076392648 -0.05618068 -0.093223922 -127.87621 0 475300 -127.87621 -127.87621 0.025692391 0.017466606 0.031112385 0.028498183 -127.87621 0 475400 -127.87621 -127.87621 -0.01057701 -0.0059342294 -0.022226939 -0.0035698603 -127.87621 0 475500 -127.87621 -127.87621 0.014156888 0.015103355 0.012930773 0.014436535 -127.87621 0 475600 -127.87621 -127.87621 0.00038753148 0.017588003 0.00067706433 -0.017102473 -127.87621 0 475700 -127.87621 -127.87621 9.8723332e-05 -0.00028071096 7.1533626e-05 0.00050534733 -127.87621 0 475800 -127.87621 -127.87621 3.4201195e-05 0.00032410774 0.00031149947 -0.00053300362 -127.87621 0 475900 -127.87621 -127.87621 1.0995383e-06 4.1871805e-06 -1.592855e-06 7.0428947e-07 -127.87621 0 475952 -127.87621 -127.87621 -1.2429244e-08 -1.0278403e-08 -1.447033e-08 -1.2538998e-08 -127.87621 0 Loop time of 3.5566 on 1 procs for 1225 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 = -127.872676666 -127.876214158 -127.876214158 Force two-norm initial, final = 0.767004 6.17401e-11 Force max component initial, final = 0.745042 2.97543e-11 Final line search alpha, max atom move = 1 2.97543e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8645 | 2.8645 | 2.8645 | 0.0 | 80.54 Neigh | 0.27727 | 0.27727 | 0.27727 | 0.0 | 7.80 Comm | 0.1036 | 0.1036 | 0.1036 | 0.0 | 2.91 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.03 Other | | 0.3098 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 132 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 : 475952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475952 -127.90299 -127.90299 -63.731859 -8.5442085 3.1441998 -185.79557 -127.90299 0 476000 -127.90386 -127.90386 -2.0439423 -7.3134869 3.4212216 -2.2395616 -127.90386 0 476100 -127.9039 -127.9039 0.016616112 -0.017344571 0.10867121 -0.041478302 -127.9039 0 476200 -127.9039 -127.9039 -0.30646163 -0.17063124 -0.1395887 -0.60916497 -127.9039 0 476300 -127.9039 -127.9039 -0.24832536 -0.19892542 -0.29696648 -0.24908417 -127.9039 0 476400 -127.9039 -127.9039 -0.073876991 -0.08226851 -0.057224352 -0.08213811 -127.9039 0 476500 -127.9039 -127.9039 -0.13001889 -0.16062021 -0.094995659 -0.13444081 -127.9039 0 476600 -127.9039 -127.9039 -0.014089182 -0.013331047 -0.019462449 -0.0094740505 -127.9039 0 476700 -127.9039 -127.9039 0.0023466129 0.0048818744 -0.0011604868 0.0033184511 -127.9039 0 476800 -127.9039 -127.9039 3.6257759e-05 5.2750648e-06 5.8943843e-05 4.455437e-05 -127.9039 0 476900 -127.9039 -127.9039 -4.2382894e-08 7.8813542e-08 -4.0510684e-07 1.9914462e-07 -127.9039 0 476965 -127.9039 -127.9039 -3.8135963e-09 7.8990438e-10 -3.6808852e-10 -1.1862605e-08 -127.9039 0 Loop time of 3.0979 on 1 procs for 1013 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 = -127.902989744 -127.903900166 -127.903900166 Force two-norm initial, final = 0.393632 5.1251e-11 Force max component initial, final = 0.382024 2.43923e-11 Final line search alpha, max atom move = 1 2.43923e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5025 | 2.5025 | 2.5025 | 0.0 | 80.78 Neigh | 0.16428 | 0.16428 | 0.16428 | 0.0 | 5.30 Comm | 0.12751 | 0.12751 | 0.12751 | 0.0 | 4.12 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.03 Other | | 0.3023 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51991 ave 51991 max 51991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51991 Ave neighs/atom = 448.198 Neighbor list builds = 86 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476965 -127.89849 -127.89849 12.060542 -26.583668 24.384474 38.380819 -127.89849 0 477000 -127.89853 -127.89853 0.6430579 0.98360811 0.7157916 0.22977399 -127.89853 0 477100 -127.89853 -127.89853 -0.016333174 -0.090388447 0.0074729522 0.033915973 -127.89853 0 477200 -127.89853 -127.89853 -0.051732114 -0.056586999 -0.03583877 -0.062770574 -127.89853 0 477300 -127.89853 -127.89853 -0.0008253126 -0.0016147842 -0.00039366441 -0.00046748925 -127.89853 0 477400 -127.89853 -127.89853 1.9046868e-08 2.7506815e-06 -3.1404902e-06 4.4694929e-07 -127.89853 0 477500 -127.89853 -127.89853 -2.2383874e-09 -1.5480264e-08 -1.5468705e-09 1.0311973e-08 -127.89853 0 477600 -127.89853 -127.89853 1.2585295e-09 1.2146574e-08 4.5813208e-09 -1.2952307e-08 -127.89853 0 477605 -127.89853 -127.89853 -7.9573672e-09 -1.5777281e-08 1.2235857e-09 -9.3184062e-09 -127.89853 0 Loop time of 1.80197 on 1 procs for 640 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 = -127.89849288 -127.898532216 -127.898532216 Force two-norm initial, final = 0.109955 3.79559e-11 Force max component initial, final = 0.0789053 3.24383e-11 Final line search alpha, max atom move = 1 3.24383e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5312 | 1.5312 | 1.5312 | 0.0 | 84.97 Neigh | 0.056522 | 0.056522 | 0.056522 | 0.0 | 3.14 Comm | 0.041958 | 0.041958 | 0.041958 | 0.0 | 2.33 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.03 Other | | 0.1715 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 477605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477605 -127.86111 -127.86111 85.362785 -46.621119 44.700411 258.00906 -127.86111 0 477700 -127.86272 -127.86272 1.8371801 -9.0537404 10.824686 3.7405943 -127.86272 0 477800 -127.86273 -127.86273 -0.91471061 -2.2211869 -0.31579267 -0.20715223 -127.86273 0 477900 -127.86273 -127.86273 -0.67442253 0.018772452 -1.6525014 -0.3895386 -127.86273 0 478000 -127.86273 -127.86273 0.0029841951 -0.22882379 0.13024766 0.10752872 -127.86273 0 478100 -127.86273 -127.86273 0.048860003 0.01094391 0.070623773 0.065012325 -127.86273 0 478200 -127.86273 -127.86273 0.11780129 0.060444158 0.14132248 0.15163724 -127.86273 0 478300 -127.86273 -127.86273 0.038098479 0.024835735 0.041998415 0.047461286 -127.86273 0 478400 -127.86273 -127.86273 0.0030627343 0.0058411076 0.00081220272 0.0025348926 -127.86273 0 478500 -127.86273 -127.86273 -0.00052856469 -0.00086926551 -0.00021920318 -0.00049722539 -127.86273 0 478600 -127.86273 -127.86273 -6.3803559e-06 -4.240916e-06 -7.7036445e-06 -7.1965072e-06 -127.86273 0 478700 -127.86273 -127.86273 5.2030646e-09 -3.5548052e-09 7.5475025e-09 1.1616496e-08 -127.86273 0 478800 -127.86273 -127.86273 3.0239139e-09 -3.2099448e-09 6.5616861e-09 5.7200003e-09 -127.86273 0 478850 -127.86273 -127.86273 4.9230786e-09 9.2293965e-09 -4.3742902e-09 9.9141296e-09 -127.86273 0 Loop time of 3.7057 on 1 procs for 1245 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 = -127.861110011 -127.862731685 -127.862731685 Force two-norm initial, final = 0.562146 2.93899e-11 Force max component initial, final = 0.530443 2.03814e-11 Final line search alpha, max atom move = 1 2.03814e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.012 | 3.012 | 3.012 | 0.0 | 81.28 Neigh | 0.16287 | 0.16287 | 0.16287 | 0.0 | 4.40 Comm | 0.13106 | 0.13106 | 0.13106 | 0.0 | 3.54 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.03 Other | | 0.3982 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 478850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478850 -127.80184 -127.80184 148.24833 -49.935741 60.470971 434.20975 -127.80184 0 478900 -127.80592 -127.80592 8.5002936 3.3843277 19.943916 2.1726367 -127.80592 0 479000 -127.80607 -127.80607 0.28374909 0.20996694 0.39931029 0.24197003 -127.80607 0 479100 -127.80607 -127.80607 -0.1721415 -0.87355808 0.22547593 0.13165765 -127.80607 0 479200 -127.80607 -127.80607 0.027655568 -0.13118213 0.45413134 -0.23998251 -127.80607 0 479300 -127.80607 -127.80607 0.0043789289 -0.0061208949 0.00078634986 0.018471332 -127.80607 0 479400 -127.80607 -127.80607 0.012416899 0.0038865395 0.0094333268 0.02393083 -127.80607 0 479500 -127.80607 -127.80607 0.049605938 0.031701712 0.061993637 0.055122466 -127.80607 0 479600 -127.80607 -127.80607 0.013607898 -0.0077557956 0.03383555 0.014743939 -127.80607 0 479700 -127.80607 -127.80607 -2.3347388e-06 -6.6618471e-08 -4.778312e-06 -2.1592858e-06 -127.80607 0 479730 -127.80607 -127.80607 -7.883362e-08 -3.843685e-07 -2.5287709e-07 4.0074472e-07 -127.80607 0 Loop time of 2.61416 on 1 procs for 880 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 = -127.801842223 -127.806069156 -127.806069156 Force two-norm initial, final = 0.932129 4.2984e-09 Force max component initial, final = 0.892859 1.12727e-09 Final line search alpha, max atom move = 1 1.12727e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0453 | 2.0453 | 2.0453 | 0.0 | 78.24 Neigh | 0.17199 | 0.17199 | 0.17199 | 0.0 | 6.58 Comm | 0.12984 | 0.12984 | 0.12984 | 0.0 | 4.97 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.03 Other | | 0.266 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 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 : 479730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479730 -127.73361 -127.73361 175.05456 -58.50046 63.81212 519.85203 -127.73361 0 479800 -127.73939 -127.73939 0.95318692 3.2765733 -2.3414808 1.9244683 -127.73939 0 479900 -127.73952 -127.73952 -3.6841845 -3.4161044 0.33252512 -7.9689743 -127.73952 0 480000 -127.73953 -127.73953 -0.25274286 -0.014854688 0.41859237 -1.1619663 -127.73953 0 480100 -127.73953 -127.73953 -0.021836031 -0.013263979 -0.041896882 -0.010347232 -127.73953 0 480200 -127.73953 -127.73953 -0.0037338416 -0.025220453 -0.018389026 0.032407954 -127.73953 0 480300 -127.73953 -127.73953 0.021266319 0.017181154 0.034807124 0.011810678 -127.73953 0 480400 -127.73953 -127.73953 -0.0073108496 -0.0086236723 -0.010016727 -0.003292149 -127.73953 0 480500 -127.73953 -127.73953 -2.4269782e-05 2.4523231e-06 -4.9709004e-05 -2.5552665e-05 -127.73953 0 480600 -127.73953 -127.73953 -1.3152138e-06 -2.8388095e-06 -2.5117708e-06 1.404939e-06 -127.73953 0 480693 -127.73953 -127.73953 1.2887406e-09 9.1972655e-10 1.4853241e-09 1.4611713e-09 -127.73953 0 Loop time of 2.89214 on 1 procs for 963 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 = -127.733609487 -127.73952879 -127.73952879 Force two-norm initial, final = 1.11375 8.97557e-12 Force max component initial, final = 1.0693 3.05615e-12 Final line search alpha, max atom move = 1 3.05615e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3296 | 2.3296 | 2.3296 | 0.0 | 80.55 Neigh | 0.1014 | 0.1014 | 0.1014 | 0.0 | 3.51 Comm | 0.12197 | 0.12197 | 0.12197 | 0.0 | 4.22 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.03 Other | | 0.3379 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51761 ave 51761 max 51761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51761 Ave neighs/atom = 446.216 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 : 480693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480693 -127.69613 -127.69613 107.03387 23.820172 -16.925017 314.20644 -127.69613 0 480700 -127.6976 -127.6976 2.6094284 5.8344797 -11.578923 13.572728 -127.6976 0 480800 -127.69835 -127.69835 1.5241109 0.75640767 2.472039 1.3438861 -127.69835 0 480900 -127.69836 -127.69836 -0.72914151 -0.64779789 -1.1186771 -0.42094953 -127.69836 0 481000 -127.69836 -127.69836 0.55309316 0.70940343 0.5668057 0.38307036 -127.69836 0 481100 -127.69836 -127.69836 0.019560692 0.018783635 0.018023905 0.021874536 -127.69836 0 481200 -127.69836 -127.69836 -0.0094957055 -0.013487138 -0.011824103 -0.003175876 -127.69836 0 481300 -127.69836 -127.69836 -3.9122317e-05 0.00038143101 -0.00015702345 -0.00034177451 -127.69836 0 481400 -127.69836 -127.69836 -5.4353997e-05 -5.4904178e-05 -5.4220435e-05 -5.3937379e-05 -127.69836 0 481500 -127.69836 -127.69836 1.6190076e-08 2.9345623e-08 -8.4602269e-09 2.7684832e-08 -127.69836 0 481544 -127.69836 -127.69836 6.742063e-09 -9.7180495e-09 1.7611602e-08 1.2332636e-08 -127.69836 0 Loop time of 2.62391 on 1 procs for 851 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 = -127.696134509 -127.698356929 -127.698356929 Force two-norm initial, final = 0.667202 5.0935e-11 Force max component initial, final = 0.646549 3.62499e-11 Final line search alpha, max atom move = 1 3.62499e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0393 | 2.0393 | 2.0393 | 0.0 | 77.72 Neigh | 0.18047 | 0.18047 | 0.18047 | 0.0 | 6.88 Comm | 0.094061 | 0.094061 | 0.094061 | 0.0 | 3.58 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.03 Other | | 0.309 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51777 ave 51777 max 51777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51777 Ave neighs/atom = 446.353 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 : 481544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481544 -127.62191 -127.62191 184.7599 -57.890537 51.206012 560.96424 -127.62191 0 481600 -127.62839 -127.62839 -0.076305585 5.2130851 2.0289443 -7.4709461 -127.62839 0 481700 -127.62861 -127.62861 -0.6406224 -0.071255407 -1.0510987 -0.79951309 -127.62861 0 481800 -127.62863 -127.62863 0.65548634 0.33271238 1.0144534 0.61929321 -127.62863 0 481900 -127.62863 -127.62863 0.11017075 -0.065969898 0.19931763 0.19716452 -127.62863 0 482000 -127.62863 -127.62863 0.0072411663 0.010643247 0.0047325637 0.0063476884 -127.62863 0 482100 -127.62863 -127.62863 4.1034001e-05 4.0765783e-05 3.9789981e-05 4.2546238e-05 -127.62863 0 482200 -127.62863 -127.62863 5.5936246e-09 3.6400035e-08 2.7389587e-08 -4.7008748e-08 -127.62863 0 482300 -127.62863 -127.62863 -5.0324671e-09 -1.060944e-08 -2.0247262e-09 -2.4632349e-09 -127.62863 0 482348 -127.62863 -127.62863 -4.6349445e-09 -4.1231766e-09 -3.8579766e-09 -5.9236804e-09 -127.62863 0 Loop time of 2.48143 on 1 procs for 804 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 = -127.62191162 -127.628633878 -127.628633878 Force two-norm initial, final = 1.197 1.69939e-11 Force max component initial, final = 1.15459 1.21916e-11 Final line search alpha, max atom move = 1 1.21916e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9437 | 1.9437 | 1.9437 | 0.0 | 78.33 Neigh | 0.19135 | 0.19135 | 0.19135 | 0.0 | 7.71 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 4.38 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.03 Other | | 0.2366 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51769 ave 51769 max 51769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51769 Ave neighs/atom = 446.284 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 : 482348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482348 -127.55935 -127.55935 172.89556 -51.8897 46.208049 524.36834 -127.55935 0 482400 -127.56478 -127.56478 -3.3002306 15.005959 -9.4348325 -15.471819 -127.56478 0 482500 -127.56508 -127.56508 -6.2670137 -1.1173753 -9.9182415 -7.7654242 -127.56508 0 482600 -127.5651 -127.5651 -0.85962471 0.30629736 -0.73056408 -2.1546074 -127.5651 0 482700 -127.5651 -127.5651 -0.043849795 -0.019904947 -0.023770398 -0.08787404 -127.5651 0 482800 -127.5651 -127.5651 -0.002044412 0.014891521 -0.031372954 0.010348197 -127.5651 0 482841 -127.5651 -127.5651 -9.9680732e-05 -0.00031393224 -0.00028034798 0.00029523802 -127.5651 0 Loop time of 1.62993 on 1 procs for 493 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 = -127.559350642 -127.565099734 -127.565099734 Force two-norm initial, final = 1.11752 6.0106e-06 Force max component initial, final = 1.07972 1.19848e-06 Final line search alpha, max atom move = 1 1.19848e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1415 | 1.1415 | 1.1415 | 0.0 | 70.04 Neigh | 0.31352 | 0.31352 | 0.31352 | 0.0 | 19.24 Comm | 0.032614 | 0.032614 | 0.032614 | 0.0 | 2.00 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.03 Other | | 0.1417 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51761 ave 51761 max 51761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51761 Ave neighs/atom = 446.216 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482841 -127.50572 -127.50572 150.01764 -46.234976 39.834173 456.45373 -127.50572 0 482900 -127.50999 -127.50999 6.054334 10.604551 1.4793289 6.0791218 -127.50999 0 483000 -127.51011 -127.51011 1.4118736 1.0026189 0.5167658 2.716236 -127.51011 0 483100 -127.51011 -127.51011 -0.31515859 -0.37431172 -0.3054885 -0.26567554 -127.51011 0 483200 -127.51011 -127.51011 1.0904797 1.1391228 1.2876745 0.84464172 -127.51011 0 483300 -127.51011 -127.51011 0.032542368 -0.021961196 -0.1326129 0.2522012 -127.51011 0 483400 -127.51011 -127.51011 -0.0016040818 -0.0027801366 -0.00063415009 -0.0013979586 -127.51011 0 483500 -127.51011 -127.51011 3.0390868e-05 3.5250018e-05 2.934655e-05 2.6576038e-05 -127.51011 0 483600 -127.51011 -127.51011 -5.2343247e-09 6.7997879e-08 1.7210597e-08 -1.0091145e-07 -127.51011 0 483696 -127.51011 -127.51011 -1.6002623e-08 -5.1555629e-09 -1.7453714e-08 -2.5398592e-08 -127.51011 0 Loop time of 2.56368 on 1 procs for 855 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 = -127.505724552 -127.51010863 -127.51010863 Force two-norm initial, final = 0.97294 6.44802e-11 Force max component initial, final = 0.940261 5.23183e-11 Final line search alpha, max atom move = 1 5.23183e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0373 | 2.0373 | 2.0373 | 0.0 | 79.47 Neigh | 0.15659 | 0.15659 | 0.15659 | 0.0 | 6.11 Comm | 0.081873 | 0.081873 | 0.081873 | 0.0 | 3.19 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.04 Other | | 0.2867 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51738 ave 51738 max 51738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51738 Ave neighs/atom = 446.017 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 : 483696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483696 -127.46177 -127.46177 122.11784 -42.431647 31.429642 377.35554 -127.46177 0 483700 -127.4623 -127.4623 -223.52939 -362.26957 -380.84311 72.524506 -127.4623 0 483800 -127.46478 -127.46478 -1.5918751 -1.7265646 -2.3590096 -0.69005099 -127.46478 0 483900 -127.46479 -127.46479 -2.1810579 -2.4983302 -2.4872486 -1.5575947 -127.46479 0 484000 -127.46479 -127.46479 -0.0087803565 -0.024736367 0.027947288 -0.02955199 -127.46479 0 484100 -127.46479 -127.46479 -0.0085049495 -0.0093073532 -0.0011110815 -0.015096414 -127.46479 0 484200 -127.46479 -127.46479 0.00011114396 0.00025427052 0.00020199779 -0.00012283643 -127.46479 0 484300 -127.46479 -127.46479 2.770595e-05 3.064741e-05 4.1584461e-05 1.0885979e-05 -127.46479 0 484400 -127.46479 -127.46479 -1.2167189e-07 -8.0122302e-06 -2.3128949e-05 3.0776163e-05 -127.46479 0 484500 -127.46479 -127.46479 -1.6367938e-08 3.3495127e-08 -3.9364568e-08 -4.3234374e-08 -127.46479 0 484558 -127.46479 -127.46479 1.9074441e-08 -4.9065146e-09 4.1955803e-08 2.0174034e-08 -127.46479 0 Loop time of 2.57923 on 1 procs for 862 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 = -127.461769906 -127.464789247 -127.464789247 Force two-norm initial, final = 0.80494 9.69945e-11 Force max component initial, final = 0.777606 8.64808e-11 Final line search alpha, max atom move = 1 8.64808e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1199 | 2.1199 | 2.1199 | 0.0 | 82.19 Neigh | 0.11193 | 0.11193 | 0.11193 | 0.0 | 4.34 Comm | 0.06446 | 0.06446 | 0.06446 | 0.0 | 2.50 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.03 Other | | 0.2819 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51698 ave 51698 max 51698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51698 Ave neighs/atom = 445.672 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 : 484558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484558 -127.42769 -127.42769 97.028112 -33.120993 25.16474 299.04059 -127.42769 0 484600 -127.42944 -127.42944 -6.0846108 -3.5468917 -6.9098025 -7.7971382 -127.42944 0 484700 -127.42955 -127.42955 -0.27862691 -0.11599546 -0.22541187 -0.49447341 -127.42955 0 484800 -127.42956 -127.42956 -0.077657782 0.043989935 -0.21301603 -0.063947245 -127.42956 0 484900 -127.42956 -127.42956 0.062515555 0.061249045 0.022079807 0.10421781 -127.42956 0 485000 -127.42956 -127.42956 0.030286957 0.021482909 0.016440899 0.052937064 -127.42956 0 485035 -127.42956 -127.42956 -0.031136365 -0.025739409 -0.036064263 -0.031605422 -127.42956 0 Loop time of 1.56041 on 1 procs for 477 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 = -127.427688357 -127.429557069 -127.429557069 Force two-norm initial, final = 0.637291 0.000115348 Force max component initial, final = 0.616412 7.43559e-05 Final line search alpha, max atom move = 1 7.43559e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1876 | 1.1876 | 1.1876 | 0.0 | 76.11 Neigh | 0.18258 | 0.18258 | 0.18258 | 0.0 | 11.70 Comm | 0.058072 | 0.058072 | 0.058072 | 0.0 | 3.72 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.03 Other | | 0.1316 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 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 : 485035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485035 -127.40344 -127.40344 65.838518 -27.596142 16.791075 208.32062 -127.40344 0 485100 -127.40435 -127.40435 2.9500602 1.9774238 4.1958156 2.6769411 -127.40435 0 485200 -127.40439 -127.40439 1.2289193 3.3130954 0.21860923 0.15505314 -127.40439 0 485300 -127.40439 -127.40439 0.025786994 0.102793 -0.022880414 -0.0025516034 -127.40439 0 485400 -127.40439 -127.40439 -0.0078058247 -0.094816187 0.050605831 0.020792882 -127.40439 0 485500 -127.40439 -127.40439 -0.0031525873 -0.001906321 -0.010374342 0.0028229006 -127.40439 0 485600 -127.40439 -127.40439 -0.0020085983 0.00094444683 -0.0027604429 -0.0042097988 -127.40439 0 485700 -127.40439 -127.40439 2.522032e-05 0.0001650652 -1.3903985e-05 -7.5500258e-05 -127.40439 0 485800 -127.40439 -127.40439 7.2820203e-08 5.3454964e-06 -8.9364126e-07 -4.2333945e-06 -127.40439 0 485801 -127.40439 -127.40439 -4.1906522e-07 -4.254186e-07 -4.1701177e-07 -4.1476528e-07 -127.40439 0 Loop time of 2.41649 on 1 procs for 766 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 = -127.403444331 -127.404389686 -127.404389686 Force two-norm initial, final = 0.445299 2.52656e-09 Force max component initial, final = 0.429517 8.77305e-10 Final line search alpha, max atom move = 1 8.77305e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9207 | 1.9207 | 1.9207 | 0.0 | 79.48 Neigh | 0.16522 | 0.16522 | 0.16522 | 0.0 | 6.84 Comm | 0.092874 | 0.092874 | 0.092874 | 0.0 | 3.84 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.03 Other | | 0.2367 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 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 : 485801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485801 -127.38893 -127.38893 42.226681 -11.624488 11.002233 127.3023 -127.38893 0 485900 -127.38927 -127.38927 -3.4386013 -5.8586539 -1.7417313 -2.7154187 -127.38927 0 486000 -127.38928 -127.38928 -0.24412361 -0.32956513 -0.089689924 -0.31311577 -127.38928 0 486100 -127.38928 -127.38928 -0.16604472 -0.14894908 -0.075968089 -0.273217 -127.38928 0 486200 -127.38928 -127.38928 0.00040575038 0.0073486664 0.0021311812 -0.0082625965 -127.38928 0 486300 -127.38928 -127.38928 0.0032917496 0.0010879583 0.0057197591 0.0030675313 -127.38928 0 486400 -127.38928 -127.38928 -4.7607811e-05 9.3476556e-05 -0.00028766817 5.1368183e-05 -127.38928 0 486485 -127.38928 -127.38928 -0.00010634666 -0.00027149137 -0.00029725696 0.00024970835 -127.38928 0 Loop time of 1.97035 on 1 procs for 684 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 = -127.388926193 -127.389276504 -127.389276504 Force two-norm initial, final = 0.270869 1.035e-06 Force max component initial, final = 0.262519 6.13057e-07 Final line search alpha, max atom move = 1 6.13057e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.576 | 1.576 | 1.576 | 0.0 | 79.99 Neigh | 0.11748 | 0.11748 | 0.11748 | 0.0 | 5.96 Comm | 0.087665 | 0.087665 | 0.087665 | 0.0 | 4.45 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.04 Other | | 0.1883 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 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 : 486485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486485 -127.38402 -127.38402 14.287397 -5.2224894 4.5835865 43.501093 -127.38402 0 486500 -127.38405 -127.38405 -5.0302834 -14.743703 2.5134635 -2.8606109 -127.38405 0 486600 -127.38406 -127.38406 0.14605019 0.36204767 0.10996532 -0.033862423 -127.38406 0 486700 -127.38406 -127.38406 0.038163084 0.05676832 0.10167945 -0.043958523 -127.38406 0 486800 -127.38406 -127.38406 0.030522726 -0.033015048 -0.01844417 0.1430274 -127.38406 0 486891 -127.38406 -127.38406 -2.2075024e-05 -0.00020015613 0.00014812852 -1.4197465e-05 -127.38406 0 Loop time of 1.10353 on 1 procs for 406 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 = -127.384015236 -127.384057143 -127.384057143 Force two-norm initial, final = 0.0929955 1.42926e-06 Force max component initial, final = 0.0897166 4.12819e-07 Final line search alpha, max atom move = 1 4.12819e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87287 | 0.87287 | 0.87287 | 0.0 | 79.10 Neigh | 0.026659 | 0.026659 | 0.026659 | 0.0 | 2.42 Comm | 0.079381 | 0.079381 | 0.079381 | 0.0 | 7.19 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.04 Other | | 0.1241 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51677 ave 51677 max 51677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51677 Ave neighs/atom = 445.491 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486891 -127.38872 -127.38872 -13.005759 3.8563755 -3.4584041 -39.41525 -127.38872 0 486900 -127.38875 -127.38875 13.40593 13.491708 8.9280767 17.798005 -127.38875 0 487000 -127.38876 -127.38876 -0.12813393 0.45023528 0.039514113 -0.87415119 -127.38876 0 487100 -127.38876 -127.38876 -0.036897928 0.045505853 0.1106737 -0.26687334 -127.38876 0 487200 -127.38876 -127.38876 0.00067661449 -0.012286038 0.024648985 -0.010333104 -127.38876 0 487300 -127.38876 -127.38876 -0.0010876107 -0.00080135101 -0.0014030832 -0.0010583978 -127.38876 0 487400 -127.38876 -127.38876 -6.7592157e-06 -7.4949396e-06 -6.1762727e-06 -6.6064347e-06 -127.38876 0 487500 -127.38876 -127.38876 -2.1460578e-09 -3.3807748e-09 -1.5997616e-09 -1.4576369e-09 -127.38876 0 487507 -127.38876 -127.38876 3.6764739e-09 1.0835803e-08 -9.0397152e-10 1.0975905e-09 -127.38876 0 Loop time of 1.76439 on 1 procs for 616 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 = -127.388722595 -127.388755366 -127.388755366 Force two-norm initial, final = 0.0837673 2.33026e-11 Force max component initial, final = 0.0812931 2.23478e-11 Final line search alpha, max atom move = 1 2.23478e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4503 | 1.4503 | 1.4503 | 0.0 | 82.20 Neigh | 0.049772 | 0.049772 | 0.049772 | 0.0 | 2.82 Comm | 0.062953 | 0.062953 | 0.062953 | 0.0 | 3.57 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.04 Other | | 0.2005 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51677 ave 51677 max 51677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51677 Ave neighs/atom = 445.491 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 : 487507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487507 -127.40305 -127.40305 -36.087217 15.588398 -9.245253 -114.60479 -127.40305 0 487600 -127.40335 -127.40335 0.36111735 -0.95909226 0.4687319 1.5737124 -127.40335 0 487700 -127.40335 -127.40335 0.028607823 -0.04109998 0.11063331 0.016290144 -127.40335 0 487800 -127.40335 -127.40335 0.013688803 0.033816644 0.0044598272 0.0027899383 -127.40335 0 487900 -127.40335 -127.40335 1.0725804e-06 9.5701319e-05 -0.00019765845 0.00010517487 -127.40335 0 488000 -127.40335 -127.40335 -1.6847869e-09 -1.2440827e-09 -2.7153121e-09 -1.0949658e-09 -127.40335 0 488100 -127.40335 -127.40335 -8.5652855e-10 -2.3464087e-09 -1.1149857e-09 8.9180882e-10 -127.40335 0 488111 -127.40335 -127.40335 -1.1213468e-09 -1.3746297e-09 -1.170689e-09 -8.1872182e-10 -127.40335 0 Loop time of 1.76366 on 1 procs for 604 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 = -127.403045756 -127.403351736 -127.403351736 Force two-norm initial, final = 0.245073 5.01618e-12 Force max component initial, final = 0.236362 2.83472e-12 Final line search alpha, max atom move = 1 2.83472e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5082 | 1.5082 | 1.5082 | 0.0 | 85.52 Neigh | 0.086234 | 0.086234 | 0.086234 | 0.0 | 4.89 Comm | 0.033744 | 0.033744 | 0.033744 | 0.0 | 1.91 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.04 Other | | 0.1347 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51673 ave 51673 max 51673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51673 Ave neighs/atom = 445.457 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 : 488111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488111 -127.42706 -127.42706 -62.521672 22.433873 -17.119529 -192.87936 -127.42706 0 488200 -127.42792 -127.42792 -1.8944284 -2.434337 -1.227044 -2.021904 -127.42792 0 488300 -127.42793 -127.42793 0.043917944 -2.5427889 -0.58366929 3.258212 -127.42793 0 488400 -127.42793 -127.42793 -0.042158433 -0.054863349 -0.079264502 0.0076525528 -127.42793 0 488500 -127.42793 -127.42793 -0.065010021 -0.11488806 0.013312437 -0.093454441 -127.42793 0 488600 -127.42793 -127.42793 -0.0017291237 -0.0010295364 -0.0024720493 -0.0016857853 -127.42793 0 488700 -127.42793 -127.42793 -2.7248279e-05 -6.7167981e-05 -1.4744461e-05 1.6760624e-07 -127.42793 0 488800 -127.42793 -127.42793 4.1555119e-06 -2.0431515e-05 7.955511e-06 2.494254e-05 -127.42793 0 488900 -127.42793 -127.42793 6.0713448e-09 6.6995392e-09 5.445432e-09 6.0690632e-09 -127.42793 0 488934 -127.42793 -127.42793 1.9047467e-08 2.9796465e-08 1.4570541e-08 1.2775393e-08 -127.42793 0 Loop time of 2.43766 on 1 procs for 823 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 = -127.427062388 -127.427929554 -127.427929554 Force two-norm initial, final = 0.41151 7.33664e-11 Force max component initial, final = 0.397755 6.14343e-11 Final line search alpha, max atom move = 1 6.14343e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9502 | 1.9502 | 1.9502 | 0.0 | 80.00 Neigh | 0.098237 | 0.098237 | 0.098237 | 0.0 | 4.03 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 4.95 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.03 Other | | 0.2676 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51689 ave 51689 max 51689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51689 Ave neighs/atom = 445.595 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488934 -127.46088 -127.46088 -85.198661 29.233487 -21.530289 -263.29918 -127.46088 0 489000 -127.46249 -127.46249 -5.729058 -2.832303 -0.52471704 -13.830154 -127.46249 0 489100 -127.46256 -127.46256 -0.95236529 -0.79567304 -1.6457487 -0.41567412 -127.46256 0 489200 -127.46256 -127.46256 0.084224818 -0.1317002 0.06078948 0.32358518 -127.46256 0 489300 -127.46256 -127.46256 0.0097045692 -0.004707904 0.011333992 0.02248762 -127.46256 0 489400 -127.46256 -127.46256 -0.00029049134 -0.00026888924 -0.00032804255 -0.00027454225 -127.46256 0 489500 -127.46256 -127.46256 -0.00012190397 -0.00087587112 0.00056037966 -5.0220459e-05 -127.46256 0 489600 -127.46256 -127.46256 -1.7867915e-05 -4.4824146e-05 1.085801e-05 -1.963761e-05 -127.46256 0 489608 -127.46256 -127.46256 -1.0456201e-05 -1.1745519e-05 -1.2745908e-05 -6.8771774e-06 -127.46256 0 Loop time of 2.08906 on 1 procs for 674 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 = -127.460883085 -127.462563263 -127.462563263 Force two-norm initial, final = 0.561412 5.31715e-08 Force max component initial, final = 0.54288 2.62742e-08 Final line search alpha, max atom move = 1 2.62742e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6912 | 1.6912 | 1.6912 | 0.0 | 80.95 Neigh | 0.17935 | 0.17935 | 0.17935 | 0.0 | 8.59 Comm | 0.048025 | 0.048025 | 0.048025 | 0.0 | 2.30 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.03 Other | | 0.1696 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51737 ave 51737 max 51737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51737 Ave neighs/atom = 446.009 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 : 489608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489608 -127.50459 -127.50459 -108.8889 33.580727 -27.847564 -332.39986 -127.50459 0 489700 -127.50721 -127.50721 -6.5867408 -20.095369 -3.4075128 3.7426593 -127.50721 0 489800 -127.5073 -127.5073 -0.15974727 0.024636437 -0.5003332 -0.0035450422 -127.5073 0 489900 -127.5073 -127.5073 0.013434898 0.0085323327 0.014043204 0.017729158 -127.5073 0 490000 -127.5073 -127.5073 -0.00075183573 -0.0023457033 -0.0018555125 0.0019457086 -127.5073 0 490100 -127.5073 -127.5073 3.3663858e-05 1.7384849e-05 0.00028651696 -0.00020291024 -127.5073 0 490200 -127.5073 -127.5073 2.1814053e-07 1.4848161e-06 -1.4039959e-06 5.736014e-07 -127.5073 0 Loop time of 1.87426 on 1 procs for 592 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 = -127.504585512 -127.507304552 -127.507304552 Force two-norm initial, final = 0.708142 4.65518e-09 Force max component initial, final = 0.685189 3.05966e-09 Final line search alpha, max atom move = 1 3.05966e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.399 | 1.399 | 1.399 | 0.0 | 74.64 Neigh | 0.15946 | 0.15946 | 0.15946 | 0.0 | 8.51 Comm | 0.056707 | 0.056707 | 0.056707 | 0.0 | 3.03 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.03 Other | | 0.2584 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51787 ave 51787 max 51787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51787 Ave neighs/atom = 446.44 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 : 490200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490200 -127.55786 -127.55786 -128.68619 40.54053 -33.30387 -393.29522 -127.55786 0 490300 -127.56166 -127.56166 -15.625886 -10.673331 -32.267113 -3.9372135 -127.56166 0 490400 -127.56175 -127.56175 -11.528883 -12.799772 -14.404617 -7.3822607 -127.56175 0 490500 -127.56176 -127.56176 -1.9878009 -2.9349916 -0.57442486 -2.4539863 -127.56176 0 490600 -127.56176 -127.56176 -0.055993895 -0.11431183 0.68585061 -0.73952046 -127.56176 0 490700 -127.56176 -127.56176 -0.025768365 -0.023895945 -0.024555234 -0.028853918 -127.56176 0 490800 -127.56176 -127.56176 -0.023029426 -0.02098122 -0.018576938 -0.029530119 -127.56176 0 490900 -127.56176 -127.56176 -0.0082932643 -0.0045963369 -0.0095117821 -0.010771674 -127.56176 0 491000 -127.56176 -127.56176 -0.0050218036 -0.0016072993 -0.0063812899 -0.0070768214 -127.56176 0 491100 -127.56176 -127.56176 -0.00030377587 0.00038713508 -0.00043733006 -0.00086113262 -127.56176 0 491200 -127.56176 -127.56176 -5.7209751e-06 1.4776085e-05 -7.8997728e-06 -2.4039238e-05 -127.56176 0 491300 -127.56176 -127.56176 1.3122929e-07 -6.6702589e-07 8.4848079e-07 2.1223298e-07 -127.56176 0 491400 -127.56176 -127.56176 4.2784782e-09 9.2541573e-09 3.3462257e-10 3.2466547e-09 -127.56176 0 491402 -127.56176 -127.56176 1.1920392e-08 2.9127321e-08 -4.1160375e-09 1.0749891e-08 -127.56176 0 Loop time of 3.69813 on 1 procs for 1202 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 = -127.557861149 -127.561760546 -127.561760546 Force two-norm initial, final = 0.838226 6.5253e-11 Force max component initial, final = 0.810469 5.9998e-11 Final line search alpha, max atom move = 1 5.9998e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9467 | 2.9467 | 2.9467 | 0.0 | 79.68 Neigh | 0.30412 | 0.30412 | 0.30412 | 0.0 | 8.22 Comm | 0.097781 | 0.097781 | 0.097781 | 0.0 | 2.64 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.01 Modify | 0.013438 | 0.013438 | 0.013438 | 0.0 | 0.36 Other | | 0.3356 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51791 ave 51791 max 51791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51791 Ave neighs/atom = 446.474 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491402 -127.61976 -127.61976 -144.67 44.266237 -36.727018 -441.54921 -127.61976 0 491500 -127.62478 -127.62478 -4.6085981 -11.560484 16.63765 -18.90296 -127.62478 0 491600 -127.62482 -127.62482 -8.7927394 -11.722407 -6.9210503 -7.7347614 -127.62482 0 491700 -127.62482 -127.62482 -0.11288852 0.42945816 -0.66426117 -0.10386255 -127.62482 0 491800 -127.62482 -127.62482 -0.27448106 -0.14613969 -0.5679107 -0.10939279 -127.62482 0 491900 -127.62482 -127.62482 -0.033408733 -0.090059477 0.045665691 -0.055832413 -127.62482 0 492000 -127.62482 -127.62482 -0.084205617 0.074021072 -0.047876208 -0.27876171 -127.62482 0 492100 -127.62482 -127.62482 -0.065145344 -0.2072269 -0.0017950515 0.013585925 -127.62482 0 492200 -127.62482 -127.62482 0.00014299133 -0.00083441766 0.00066320434 0.0006001873 -127.62482 0 492300 -127.62482 -127.62482 -0.00011265248 -4.1279585e-05 -0.00017636904 -0.0001203088 -127.62482 0 492400 -127.62482 -127.62482 4.6932474e-07 4.5906463e-06 -3.4620217e-06 2.7934961e-07 -127.62482 0 492500 -127.62482 -127.62482 4.4778547e-08 -4.1729446e-08 2.7115809e-07 -9.5093007e-08 -127.62482 0 492561 -127.62482 -127.62482 7.5911086e-11 -1.2420256e-09 -8.3411779e-10 2.3038767e-09 -127.62482 0 Loop time of 3.53465 on 1 procs for 1159 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 = -127.619759347 -127.624820468 -127.624820468 Force two-norm initial, final = 0.941013 1.00111e-11 Force max component initial, final = 0.909582 4.74609e-12 Final line search alpha, max atom move = 1 4.74609e-12 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7758 | 2.7758 | 2.7758 | 0.0 | 78.53 Neigh | 0.2177 | 0.2177 | 0.2177 | 0.0 | 6.16 Comm | 0.14013 | 0.14013 | 0.14013 | 0.0 | 3.96 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.03 Other | | 0.3996 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492561 -127.68823 -127.68823 -157.44893 44.658694 -38.98533 -478.02016 -127.68823 0 492600 -127.69381 -127.69381 -4.4619975 1.3800179 -4.1734196 -10.592591 -127.69381 0 492700 -127.69419 -127.69419 0.0050550538 -0.2235109 0.34857347 -0.10989741 -127.69419 0 492800 -127.69419 -127.69419 0.12049234 0.11274694 -0.11060778 0.35933785 -127.69419 0 492900 -127.69419 -127.69419 -0.010450036 0.14983765 -0.085491887 -0.095695874 -127.69419 0 493000 -127.69419 -127.69419 0.040265147 0.049911501 0.06811572 0.0027682212 -127.69419 0 493100 -127.69419 -127.69419 0.015568078 -0.0086686801 0.036780962 0.018591951 -127.69419 0 493200 -127.69419 -127.69419 0.0029813521 -0.0073414723 0.0061595982 0.01012593 -127.69419 0 493300 -127.69419 -127.69419 0.00022885402 0.00034824212 0.00011316682 0.00022515313 -127.69419 0 493400 -127.69419 -127.69419 4.6918774e-08 6.4992595e-07 -5.9024988e-07 8.1080244e-08 -127.69419 0 493500 -127.69419 -127.69419 5.2468222e-09 -1.7407957e-08 -9.7611325e-09 4.2909556e-08 -127.69419 0 493589 -127.69419 -127.69419 3.8384166e-10 3.0221588e-09 -3.4810717e-09 1.6104379e-09 -127.69419 0 Loop time of 3.11386 on 1 procs for 1028 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 = -127.688225639 -127.694194236 -127.694194236 Force two-norm initial, final = 1.01765 1.01862e-11 Force max component initial, final = 0.984319 7.16547e-12 Final line search alpha, max atom move = 1 7.16547e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.509 | 2.509 | 2.509 | 0.0 | 80.57 Neigh | 0.22304 | 0.22304 | 0.22304 | 0.0 | 7.16 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 3.72 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.03 Other | | 0.2647 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493589 -127.7592 -127.7592 -162.97549 39.813865 -47.987035 -480.75329 -127.7592 0 493600 -127.76402 -127.76402 55.019386 162.36343 167.31809 -164.62336 -127.76402 0 493700 -127.76531 -127.76531 -2.2006389 -1.1908438 -1.7154681 -3.6956049 -127.76531 0 493800 -127.76533 -127.76533 -0.66344584 -1.0708921 -1.7454049 0.82595947 -127.76533 0 493900 -127.76534 -127.76534 0.031994744 0.017319041 -0.015418314 0.094083504 -127.76534 0 494000 -127.76534 -127.76534 0.00045197431 0.0046410775 0.010092954 -0.013378108 -127.76534 0 494100 -127.76534 -127.76534 3.3970656e-05 -0.003567739 0.001285688 0.0023839629 -127.76534 0 494149 -127.76534 -127.76534 0.0019496382 0.0031547169 -0.0023015737 0.0049957715 -127.76534 0 Loop time of 1.8368 on 1 procs for 560 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 = -127.759195036 -127.765335479 -127.765335479 Force two-norm initial, final = 1.02434 1.45976e-05 Force max component initial, final = 0.989527 1.02833e-05 Final line search alpha, max atom move = 1 1.02833e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3447 | 1.3447 | 1.3447 | 0.0 | 73.21 Neigh | 0.28851 | 0.28851 | 0.28851 | 0.0 | 15.71 Comm | 0.073141 | 0.073141 | 0.073141 | 0.0 | 3.98 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.03 Other | | 0.1296 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494149 -127.82552 -127.82552 -145.39175 37.77451 -42.022034 -431.92771 -127.82552 0 494200 -127.83037 -127.83037 -10.658836 -16.175654 1.6600489 -17.460902 -127.83037 0 494300 -127.83059 -127.83059 1.3586157 5.3712565 -4.125237 2.8298276 -127.83059 0 494400 -127.83061 -127.83061 -1.3888144 -0.70184494 -1.5247097 -1.9398885 -127.83061 0 494500 -127.83061 -127.83061 -0.046507103 0.039231071 0.043951255 -0.22270364 -127.83061 0 494600 -127.83061 -127.83061 0.014775474 -0.0134079 0.028518514 0.029215807 -127.83061 0 494700 -127.83061 -127.83061 -0.0010717887 -0.00087641578 0.00084783637 -0.0031867868 -127.83061 0 494800 -127.83061 -127.83061 -3.4590014e-05 -5.6055493e-05 -0.00016822693 0.00012051238 -127.83061 0 494900 -127.83061 -127.83061 -6.5502045e-07 -7.1276481e-07 -6.080778e-07 -6.4421874e-07 -127.83061 0 495000 -127.83061 -127.83061 3.1791534e-09 4.2904262e-09 -1.4920969e-08 2.0168003e-08 -127.83061 0 495093 -127.83061 -127.83061 1.1140287e-10 2.0214044e-10 -2.1289322e-11 1.5335749e-10 -127.83061 0 Loop time of 2.99116 on 1 procs for 944 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 = -127.825519012 -127.83060774 -127.83060774 Force two-norm initial, final = 0.921083 1.10486e-12 Force max component initial, final = 0.888655 4.15673e-13 Final line search alpha, max atom move = 1 4.15673e-13 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3101 | 2.3101 | 2.3101 | 0.0 | 77.23 Neigh | 0.32109 | 0.32109 | 0.32109 | 0.0 | 10.73 Comm | 0.099818 | 0.099818 | 0.099818 | 0.0 | 3.34 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.03 Other | | 0.2589 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51938 ave 51938 max 51938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51938 Ave neighs/atom = 447.741 Neighbor list builds = 154 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495093 -127.87677 -127.87677 -110.06217 28.006314 -33.158679 -325.03415 -127.87677 0 495100 -127.87871 -127.87871 -5.5454421 -14.432145 -14.990843 12.786662 -127.87871 0 495200 -127.87961 -127.87961 0.90046162 1.0825464 0.73304808 0.88579039 -127.87961 0 495300 -127.87963 -127.87963 0.83885127 1.4372206 0.33260446 0.74672876 -127.87963 0 495400 -127.87963 -127.87963 -0.010404464 -0.018665348 -0.0021857826 -0.010362261 -127.87963 0 495500 -127.87963 -127.87963 -0.0016428409 -0.010623095 0.0096118553 -0.0039172836 -127.87963 0 495600 -127.87963 -127.87963 -3.680048e-07 -5.3418039e-07 -4.011324e-07 -1.6870162e-07 -127.87963 0 495700 -127.87963 -127.87963 -3.255855e-08 -6.6722375e-08 1.2747061e-09 -3.2227983e-08 -127.87963 0 495768 -127.87963 -127.87963 1.1452808e-10 -1.4624727e-10 -1.7161939e-10 6.614509e-10 -127.87963 0 Loop time of 2.13952 on 1 procs for 675 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 = -127.876773528 -127.879632537 -127.879632537 Force two-norm initial, final = 0.69357 2.98087e-12 Force max component initial, final = 0.668482 1.36046e-12 Final line search alpha, max atom move = 1 1.36046e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6864 | 1.6864 | 1.6864 | 0.0 | 78.82 Neigh | 0.1853 | 0.1853 | 0.1853 | 0.0 | 8.66 Comm | 0.056479 | 0.056479 | 0.056479 | 0.0 | 2.64 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.03 Other | | 0.2105 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 105 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 : 495768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495768 -127.90093 -127.90093 -50.896105 14.651881 -17.820161 -149.52004 -127.90093 0 495800 -127.90147 -127.90147 -33.758103 -29.901168 -53.544815 -17.828326 -127.90147 0 495900 -127.90151 -127.90151 1.7145463 2.6719977 0.637025 1.8346162 -127.90151 0 496000 -127.90152 -127.90152 0.0096902552 0.25051027 0.10001383 -0.32145334 -127.90152 0 496100 -127.90152 -127.90152 -0.14910035 -0.09352986 -0.25958241 -0.094188786 -127.90152 0 496200 -127.90152 -127.90152 -0.038743335 -0.054302105 -0.020261532 -0.041666367 -127.90152 0 496300 -127.90152 -127.90152 -4.1667838e-05 -8.7947559e-07 -6.93259e-05 -5.4798137e-05 -127.90152 0 496400 -127.90152 -127.90152 -3.4442356e-07 -5.1155947e-07 -2.2926036e-07 -2.9245085e-07 -127.90152 0 496466 -127.90152 -127.90152 -5.6680029e-10 9.6633791e-10 -2.4834472e-09 -1.8329156e-10 -127.90152 0 Loop time of 1.11605 on 1 procs for 698 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 = -127.900933061 -127.90151919 -127.90151919 Force two-norm initial, final = 0.319915 6.73239e-12 Force max component initial, final = 0.30743 5.10582e-12 Final line search alpha, max atom move = 1 5.10582e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89226 | 0.89226 | 0.89226 | 0.0 | 79.95 Neigh | 0.07184 | 0.07184 | 0.07184 | 0.0 | 6.44 Comm | 0.044744 | 0.044744 | 0.044744 | 0.0 | 4.01 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.1064 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 496466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496466 -127.89019 -127.89019 27.88704 1.4217432 3.7037264 78.535652 -127.89019 0 496500 -127.89033 -127.89033 0.60101207 -1.4597965 -10.647706 13.910539 -127.89033 0 496600 -127.89034 -127.89034 0.3597871 -0.10267711 -0.52956729 1.7116057 -127.89034 0 496700 -127.89034 -127.89034 0.16391894 0.39328041 0.26753711 -0.16906068 -127.89034 0 496800 -127.89034 -127.89034 -0.08054183 -0.15019999 -0.20784641 0.11642091 -127.89034 0 496900 -127.89034 -127.89034 0.001975965 0.0033844602 0.013389778 -0.010846343 -127.89034 0 497000 -127.89034 -127.89034 7.8680353e-05 -0.00021229933 0.00058813911 -0.00013979872 -127.89034 0 497100 -127.89034 -127.89034 2.8309657e-06 1.1242647e-05 7.2037717e-06 -9.9535214e-06 -127.89034 0 497200 -127.89034 -127.89034 -1.6541007e-08 5.4148354e-08 -2.3657357e-07 1.328022e-07 -127.89034 0 497300 -127.89034 -127.89034 4.8316245e-10 -3.7104718e-10 8.0365829e-10 1.0168762e-09 -127.89034 0 497327 -127.89034 -127.89034 5.4230199e-10 -2.2692779e-10 1.0380001e-09 8.1583368e-10 -127.89034 0 Loop time of 1.35661 on 1 procs for 861 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.890190172 -127.890341983 -127.890341983 Force two-norm initial, final = 0.166295 5.29998e-12 Force max component initial, final = 0.161459 2.13411e-12 Final line search alpha, max atom move = 1 2.13411e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1488 | 1.1488 | 1.1488 | 0.0 | 84.68 Neigh | 0.022982 | 0.022982 | 0.022982 | 0.0 | 1.69 Comm | 0.05618 | 0.05618 | 0.05618 | 0.0 | 4.14 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.06 Other | | 0.1277 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 497327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497327 -127.84667 -127.84667 102.38925 -18.656513 23.940806 301.88347 -127.84667 0 497400 -127.84878 -127.84878 2.2590884 1.3782396 3.6320027 1.7670228 -127.84878 0 497500 -127.84885 -127.84885 0.34445421 -0.34693821 1.0688774 0.31142341 -127.84885 0 497600 -127.84885 -127.84885 0.37812414 0.73526339 0.31807806 0.081030957 -127.84885 0 497700 -127.84885 -127.84885 0.15138982 0.25466297 0.16417994 0.035326535 -127.84885 0 497800 -127.84885 -127.84885 -0.0046380207 -0.016648239 -0.010291607 0.013025784 -127.84885 0 497900 -127.84885 -127.84885 -0.00034306569 -5.9305752e-05 -0.00083284907 -0.00013704225 -127.84885 0 498000 -127.84885 -127.84885 -3.0774856e-05 4.2700791e-06 -4.5212649e-05 -5.1382e-05 -127.84885 0 498100 -127.84885 -127.84885 1.6073537e-09 -1.2378147e-09 2.5412019e-08 -1.9352143e-08 -127.84885 0 498121 -127.84885 -127.84885 5.1455239e-08 4.7095299e-08 3.7914274e-08 6.9356145e-08 -127.84885 0 Loop time of 1.32942 on 1 procs for 794 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 = -127.846673525 -127.848854451 -127.848854451 Force two-norm initial, final = 0.641979 1.89794e-10 Force max component initial, final = 0.620672 1.42588e-10 Final line search alpha, max atom move = 1 1.42588e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0433 | 1.0433 | 1.0433 | 0.0 | 78.48 Neigh | 0.1234 | 0.1234 | 0.1234 | 0.0 | 9.28 Comm | 0.044949 | 0.044949 | 0.044949 | 0.0 | 3.38 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.06 Other | | 0.1167 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 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 : 498121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498121 -127.78165 -127.78165 160.89031 -33.945411 40.000991 476.61535 -127.78165 0 498200 -127.78665 -127.78665 1.3315558 3.2962834 -6.6165011 7.3148852 -127.78665 0 498300 -127.78672 -127.78672 -0.061794125 1.0274192 1.2759418 -2.4887433 -127.78672 0 498400 -127.78672 -127.78672 0.032776289 0.085386134 -0.16860874 0.18155147 -127.78672 0 498500 -127.78672 -127.78672 0.017880794 -0.029932484 -0.0022784255 0.085853293 -127.78672 0 498600 -127.78672 -127.78672 0.058569343 0.11654189 0.13739072 -0.078224582 -127.78672 0 498700 -127.78672 -127.78672 0.0044693153 0.053881113 -0.031336683 -0.0091364838 -127.78672 0 498800 -127.78672 -127.78672 -0.0056954866 -0.041680313 0.01433886 0.010254993 -127.78672 0 498900 -127.78672 -127.78672 3.1465146e-05 -1.8247759e-05 0.00014976935 -3.7126157e-05 -127.78672 0 499000 -127.78672 -127.78672 1.6294715e-05 2.0589838e-05 9.9154082e-06 1.8378899e-05 -127.78672 0 499100 -127.78672 -127.78672 -2.101873e-08 -3.3372479e-08 -9.8462588e-08 6.8778876e-08 -127.78672 0 499141 -127.78672 -127.78672 -2.9126863e-09 -1.436787e-08 6.4213689e-09 -7.9155818e-10 -127.78672 0 Loop time of 2.32434 on 1 procs for 1020 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.781653239 -127.786722194 -127.786722194 Force two-norm initial, final = 1.01377 3.52751e-11 Force max component initial, final = 0.980138 2.95612e-11 Final line search alpha, max atom move = 1 2.95612e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8831 | 1.8831 | 1.8831 | 0.0 | 81.01 Neigh | 0.15631 | 0.15631 | 0.15631 | 0.0 | 6.72 Comm | 0.083617 | 0.083617 | 0.083617 | 0.0 | 3.60 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.05 Other | | 0.2 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 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 : 499141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499141 -127.70811 -127.70811 190.95539 -40.851015 46.953079 566.76411 -127.70811 0 499200 -127.71486 -127.71486 -3.3052444 -2.6733155 -3.1701049 -4.0723128 -127.71486 0 499300 -127.71505 -127.71505 7.664268 -4.7456355 19.401292 8.3371476 -127.71505 0 499400 -127.71506 -127.71506 -0.30986309 0.32997933 -0.46009666 -0.79947193 -127.71506 0 499500 -127.71506 -127.71506 0.2970619 0.37074788 0.21523513 0.3052027 -127.71506 0 499600 -127.71506 -127.71506 -0.16844602 -0.168017 -0.12879351 -0.20852755 -127.71506 0 499700 -127.71506 -127.71506 -0.004342988 -0.0033316669 -0.0053571948 -0.0043401022 -127.71506 0 499800 -127.71506 -127.71506 2.4309576e-05 0.00072656683 -0.00016405647 -0.00048958163 -127.71506 0 499900 -127.71506 -127.71506 -1.3308999e-06 -3.0613619e-05 3.2734063e-05 -6.1131444e-06 -127.71506 0 500000 -127.71506 -127.71506 -3.9235791e-08 -6.8557272e-08 -4.1572966e-08 -7.5771374e-09 -127.71506 0 500100 -127.71506 -127.71506 -2.062831e-11 -1.925205e-10 -1.7651539e-10 3.0715096e-10 -127.71506 0 500112 -127.71506 -127.71506 8.5722642e-10 4.562977e-10 5.3728379e-10 1.5780978e-09 -127.71506 0 Loop time of 3.13362 on 1 procs for 971 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 = -127.708108898 -127.715056477 -127.715056477 Force two-norm initial, final = 1.20539 3.83858e-12 Force max component initial, final = 1.16593 3.24619e-12 Final line search alpha, max atom move = 1 3.24619e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4729 | 2.4729 | 2.4729 | 0.0 | 78.92 Neigh | 0.19446 | 0.19446 | 0.19446 | 0.0 | 6.21 Comm | 0.12037 | 0.12037 | 0.12037 | 0.0 | 3.84 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.04 Other | | 0.3445 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51779 ave 51779 max 51779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51779 Ave neighs/atom = 446.371 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 : 500112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500112 -127.63536 -127.63536 194.15727 -50.981569 49.100782 584.3526 -127.63536 0 500200 -127.64251 -127.64251 -52.065021 -6.916451 -69.919534 -79.359078 -127.64251 0 500300 -127.6426 -127.6426 -0.30484309 -0.36231271 0.99509236 -1.5473089 -127.6426 0 500400 -127.6426 -127.6426 0.036732304 -0.02044564 -0.15959942 0.29024198 -127.6426 0 500500 -127.6426 -127.6426 0.023986515 0.011320886 0.010745517 0.049893142 -127.6426 0 500600 -127.6426 -127.6426 0.0069431579 0.052884363 0.03230684 -0.064361729 -127.6426 0 500700 -127.6426 -127.6426 -0.0067112404 -0.013520813 -0.016563248 0.0099503403 -127.6426 0 500800 -127.6426 -127.6426 0.0073186344 0.003797005 0.0070748163 0.011084082 -127.6426 0 500900 -127.6426 -127.6426 3.0304923e-06 5.4151381e-06 2.5218014e-06 1.1545374e-06 -127.6426 0 501000 -127.6426 -127.6426 -1.1657747e-07 -9.7855968e-08 -1.4224242e-07 -1.0963401e-07 -127.6426 0 501100 -127.6426 -127.6426 7.4673076e-10 -1.8126929e-08 -1.105967e-08 3.1426792e-08 -127.6426 0 501107 -127.6426 -127.6426 1.8235644e-09 1.559741e-09 9.9039669e-10 2.9205555e-09 -127.6426 0 Loop time of 2.55463 on 1 procs for 995 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 = -127.635357372 -127.642604258 -127.642604258 Force two-norm initial, final = 1.24425 1.03119e-11 Force max component initial, final = 1.20261 6.01024e-12 Final line search alpha, max atom move = 1 6.01024e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9888 | 1.9888 | 1.9888 | 0.0 | 77.85 Neigh | 0.23897 | 0.23897 | 0.23897 | 0.0 | 9.35 Comm | 0.073985 | 0.073985 | 0.073985 | 0.0 | 2.90 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.04 Other | | 0.2516 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 118 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 : 501107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501107 -127.56861 -127.56861 184.92844 -49.656948 44.573897 559.86837 -127.56861 0 501200 -127.57503 -127.57503 -5.0820011 -0.33206567 -7.7384072 -7.1755303 -127.57503 0 501300 -127.57509 -127.57509 1.396744 2.5638912 0.59827922 1.0280615 -127.57509 0 501400 -127.5751 -127.5751 -0.037311796 0.023948778 -0.27995811 0.14407395 -127.5751 0 501500 -127.5751 -127.5751 -0.023545547 -0.028669069 -0.047652473 0.0056849008 -127.5751 0 501600 -127.5751 -127.5751 0.02808379 0.020674322 0.036656449 0.026920598 -127.5751 0 501700 -127.5751 -127.5751 0.026129011 0.02332327 0.022074986 0.032988775 -127.5751 0 501800 -127.5751 -127.5751 0.0011660463 0.0010935339 -0.0032330149 0.00563762 -127.5751 0 501900 -127.5751 -127.5751 0.00014737754 0.00013120415 6.9214456e-05 0.00024171401 -127.5751 0 502000 -127.5751 -127.5751 6.6068333e-06 2.6703889e-06 1.0383481e-05 6.7666299e-06 -127.5751 0 502100 -127.5751 -127.5751 1.6989883e-07 5.4579717e-07 -7.080438e-08 3.4703696e-08 -127.5751 0 502193 -127.5751 -127.5751 -4.0206583e-10 -2.9302434e-10 -2.7086237e-10 -6.4231077e-10 -127.5751 0 Loop time of 3.42012 on 1 procs for 1086 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 = -127.568607176 -127.575096632 -127.575096632 Force two-norm initial, final = 1.19107 2.35646e-12 Force max component initial, final = 1.15272 1.32241e-12 Final line search alpha, max atom move = 1 1.32241e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.702 | 2.702 | 2.702 | 0.0 | 79.00 Neigh | 0.20214 | 0.20214 | 0.20214 | 0.0 | 5.91 Comm | 0.11162 | 0.11162 | 0.11162 | 0.0 | 3.26 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.017409 | 0.017409 | 0.017409 | 0.0 | 0.51 Other | | 0.3867 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51750 ave 51750 max 51750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51750 Ave neighs/atom = 446.121 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 : 502193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502193 -127.51053 -127.51053 161.11937 -49.382378 39.025609 493.71488 -127.51053 0 502200 -127.51392 -127.51392 4.9137704 -13.676742 16.202686 12.215367 -127.51392 0 502300 -127.51559 -127.51559 -1.3346613 -1.9000211 -1.9718107 -0.13215197 -127.51559 0 502400 -127.51565 -127.51565 -0.044876777 0.28951379 -0.052082548 -0.37206157 -127.51565 0 502500 -127.51565 -127.51565 0.0052538281 0.0072860501 0.018130262 -0.0096548276 -127.51565 0 502600 -127.51565 -127.51565 0.010382833 0.01664376 0.007282254 0.0072224864 -127.51565 0 502651 -127.51565 -127.51565 -0.010841151 -0.0075912518 -0.0088967172 -0.016035485 -127.51565 0 Loop time of 1.7577 on 1 procs for 458 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 = -127.510529558 -127.515646179 -127.515646179 Force two-norm initial, final = 1.05172 4.10461e-05 Force max component initial, final = 1.01695 3.30291e-05 Final line search alpha, max atom move = 1 3.30291e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2706 | 1.2706 | 1.2706 | 0.0 | 72.29 Neigh | 0.28551 | 0.28551 | 0.28551 | 0.0 | 16.24 Comm | 0.051234 | 0.051234 | 0.051234 | 0.0 | 2.91 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.03 Other | | 0.1497 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502651 -127.46195 -127.46195 136.91345 -41.575807 32.840293 419.47587 -127.46195 0 502700 -127.4655 -127.4655 -1.3590076 -1.477479 -3.2645335 0.66498983 -127.4655 0 502800 -127.46565 -127.46565 -0.95312866 -1.833738 -0.33228871 -0.69335928 -127.46565 0 502900 -127.46565 -127.46565 -0.4575962 -0.72105164 -0.70811163 0.056374684 -127.46565 0 503000 -127.46565 -127.46565 -0.0056574206 -0.0130771 -0.0031769715 -0.0007181902 -127.46565 0 503100 -127.46565 -127.46565 -0.0013145773 -0.0045047372 0.0018148188 -0.0012538136 -127.46565 0 503200 -127.46565 -127.46565 -2.0554792e-06 -2.2576512e-05 -5.1027404e-06 2.1512814e-05 -127.46565 0 503300 -127.46565 -127.46565 -3.2123176e-07 4.6275087e-07 -2.6099094e-06 1.1834633e-06 -127.46565 0 503400 -127.46565 -127.46565 -4.4166963e-08 -7.3573585e-08 -5.8023489e-08 -9.0381347e-10 -127.46565 0 503458 -127.46565 -127.46565 -1.0194587e-09 -2.0768676e-09 -1.8256711e-09 8.4416249e-10 -127.46565 0 Loop time of 2.72927 on 1 procs for 807 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 = -127.461954911 -127.465652268 -127.465652268 Force two-norm initial, final = 0.89323 1.05439e-11 Force max component initial, final = 0.864369 4.28123e-12 Final line search alpha, max atom move = 1 4.28123e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1148 | 2.1148 | 2.1148 | 0.0 | 77.49 Neigh | 0.20589 | 0.20589 | 0.20589 | 0.0 | 7.54 Comm | 0.051485 | 0.051485 | 0.051485 | 0.0 | 1.89 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.03 Other | | 0.3561 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 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 : 503458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503458 -127.42325 -127.42325 110.43332 -35.760602 25.949995 341.11056 -127.42325 0 503500 -127.42553 -127.42553 -4.8309556 -2.2699265 -2.4173746 -9.8055658 -127.42553 0 503600 -127.42567 -127.42567 0.23297517 2.3262472 0.93894316 -2.5662648 -127.42567 0 503700 -127.42567 -127.42567 -0.052675188 -0.63518176 0.12839079 0.34876541 -127.42567 0 503800 -127.42567 -127.42567 -0.029817459 -0.054185555 -0.04075226 0.0054854378 -127.42567 0 503900 -127.42567 -127.42567 7.7612494e-05 7.0708242e-05 0.00020107531 -3.8946069e-05 -127.42567 0 504000 -127.42567 -127.42567 3.2725532e-06 2.0912843e-06 2.6355622e-06 5.090813e-06 -127.42567 0 504100 -127.42567 -127.42567 -1.054135e-08 -1.1605524e-08 -6.1416505e-09 -1.3876876e-08 -127.42567 0 504147 -127.42567 -127.42567 -3.3276972e-09 -1.8438859e-09 -1.0811176e-08 2.6719703e-09 -127.42567 0 Loop time of 2.30086 on 1 procs for 689 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 = -127.423250215 -127.425668051 -127.425668051 Force two-norm initial, final = 0.72614 3.22606e-11 Force max component initial, final = 0.703127 2.22906e-11 Final line search alpha, max atom move = 1 2.22906e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8253 | 1.8253 | 1.8253 | 0.0 | 79.33 Neigh | 0.1694 | 0.1694 | 0.1694 | 0.0 | 7.36 Comm | 0.058864 | 0.058864 | 0.058864 | 0.0 | 2.56 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.03 Other | | 0.2464 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 504147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504147 -127.3944 -127.3944 79.625776 -29.935492 18.542197 250.27062 -127.3944 0 504200 -127.39571 -127.39571 -1.5540274 -1.7917331 -2.1071088 -0.76324039 -127.39571 0 504300 -127.39575 -127.39575 0.28124728 0.3363996 0.19693142 0.31041082 -127.39575 0 504400 -127.39575 -127.39575 0.017513916 -0.16327746 0.17567287 0.040146344 -127.39575 0 504500 -127.39575 -127.39575 0.11664828 0.32016779 0.13846805 -0.10869101 -127.39575 0 504600 -127.39575 -127.39575 -0.0032075467 -0.025744635 0.0042368141 0.011885181 -127.39575 0 504700 -127.39575 -127.39575 0.050297004 0.045708199 0.069354189 0.035828625 -127.39575 0 504800 -127.39575 -127.39575 -0.013803644 -0.064345397 0.0099283526 0.013006114 -127.39575 0 504900 -127.39575 -127.39575 0.0021317901 0.010448963 0.008069815 -0.012123408 -127.39575 0 505000 -127.39575 -127.39575 9.9152615e-05 9.4857743e-05 6.8957007e-05 0.00013364309 -127.39575 0 505100 -127.39575 -127.39575 1.3748457e-07 2.4751169e-07 2.1515089e-07 -5.0208885e-08 -127.39575 0 505102 -127.39575 -127.39575 4.9873173e-08 -6.1092273e-07 7.1085362e-07 4.968862e-08 -127.39575 0 Loop time of 3.16697 on 1 procs for 955 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 = -127.394400444 -127.395752763 -127.395752763 Force two-norm initial, final = 0.533892 1.94193e-09 Force max component initial, final = 0.516024 1.46596e-09 Final line search alpha, max atom move = 1 1.46596e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5703 | 2.5703 | 2.5703 | 0.0 | 81.16 Neigh | 0.14809 | 0.14809 | 0.14809 | 0.0 | 4.68 Comm | 0.090713 | 0.090713 | 0.090713 | 0.0 | 2.86 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.013294 | 0.013294 | 0.013294 | 0.0 | 0.42 Other | | 0.3443 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 505102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505102 -127.37525 -127.37525 53.279134 -21.001857 13.068227 167.77103 -127.37525 0 505200 -127.37584 -127.37584 1.6954499 2.5102048 4.3999075 -1.8237625 -127.37584 0 505300 -127.37585 -127.37585 0.028634925 -0.076672227 -0.07822302 0.24080002 -127.37585 0 505400 -127.37585 -127.37585 0.076135778 0.2741614 0.18667799 -0.23243206 -127.37585 0 505500 -127.37585 -127.37585 -0.025519216 -0.022819916 -0.030402817 -0.023334914 -127.37585 0 505600 -127.37585 -127.37585 -0.00090977573 0.0013968834 -0.004508872 0.0003826615 -127.37585 0 505700 -127.37585 -127.37585 -0.00035516984 0.0014069512 -0.0015159914 -0.00095646928 -127.37585 0 505800 -127.37585 -127.37585 -4.096286e-06 6.8094538e-06 -2.4065267e-05 4.9669547e-06 -127.37585 0 505900 -127.37585 -127.37585 -1.2225621e-08 -1.4204482e-08 -1.1079901e-08 -1.139248e-08 -127.37585 0 505951 -127.37585 -127.37585 -9.0949548e-09 -6.5940016e-09 -1.4845833e-08 -5.8450303e-09 -127.37585 0 Loop time of 2.61903 on 1 procs for 849 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 = -127.375246736 -127.375852743 -127.375852743 Force two-norm initial, final = 0.358038 3.73867e-11 Force max component initial, final = 0.345994 3.06205e-11 Final line search alpha, max atom move = 1 3.06205e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2536 | 2.2536 | 2.2536 | 0.0 | 86.05 Neigh | 0.10004 | 0.10004 | 0.10004 | 0.0 | 3.82 Comm | 0.094335 | 0.094335 | 0.094335 | 0.0 | 3.60 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.04 Other | | 0.1698 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 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 : 505951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505951 -127.36568 -127.36568 27.617156 -7.3561073 6.2986144 83.90896 -127.36568 0 506000 -127.36583 -127.36583 0.48621281 0.60540881 0.5300836 0.32314602 -127.36583 0 506100 -127.36584 -127.36584 -1.3224063 -0.024846712 -1.5158094 -2.4265627 -127.36584 0 506200 -127.36584 -127.36584 -0.32088771 -0.085132174 -0.23238001 -0.64515094 -127.36584 0 506300 -127.36584 -127.36584 0.31149009 0.4258884 0.67068269 -0.16210083 -127.36584 0 506400 -127.36584 -127.36584 -2.1699336e-05 -0.00022434482 0.00017639167 -1.714486e-05 -127.36584 0 506500 -127.36584 -127.36584 4.6634405e-06 3.9594195e-06 3.7240214e-06 6.3068807e-06 -127.36584 0 506600 -127.36584 -127.36584 4.4170623e-07 4.0552031e-07 4.2653025e-07 4.9306812e-07 -127.36584 0 506676 -127.36584 -127.36584 9.1336592e-09 1.3892171e-08 7.630601e-09 5.8782061e-09 -127.36584 0 Loop time of 2.25789 on 1 procs for 725 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 = -127.365682203 -127.365837183 -127.365837183 Force two-norm initial, final = 0.178389 3.71479e-11 Force max component initial, final = 0.17307 2.86561e-11 Final line search alpha, max atom move = 1 2.86561e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8103 | 1.8103 | 1.8103 | 0.0 | 80.18 Neigh | 0.056954 | 0.056954 | 0.056954 | 0.0 | 2.52 Comm | 0.12835 | 0.12835 | 0.12835 | 0.0 | 5.68 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.04 Other | | 0.2612 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51677 ave 51677 max 51677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51677 Ave neighs/atom = 445.491 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 : 506676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506676 -127.36562 -127.36562 0.18301505 -0.87460701 0.79749243 0.62615973 -127.36562 0 506700 -127.36562 -127.36562 0.0091379014 0.0042152947 0.0072246268 0.015973783 -127.36562 0 506800 -127.36562 -127.36562 0.00048727534 0.00052491399 0.00043308073 0.00050383131 -127.36562 0 506900 -127.36562 -127.36562 0.00020929885 0.00039611768 0.00015828343 7.3495452e-05 -127.36562 0 507000 -127.36562 -127.36562 1.126514e-05 9.6301141e-06 -2.4370937e-06 2.6602399e-05 -127.36562 0 507100 -127.36562 -127.36562 3.7575065e-08 -3.3009843e-07 5.2116705e-07 -7.8343426e-08 -127.36562 0 507200 -127.36562 -127.36562 -1.0552907e-08 -1.6259765e-08 -2.006425e-08 4.665294e-09 -127.36562 0 507300 -127.36562 -127.36562 2.9705444e-09 1.3242752e-09 2.7526584e-09 4.8346997e-09 -127.36562 0 507400 -127.36562 -127.36562 1.67893e-08 4.3776423e-09 -1.9047136e-10 4.6180729e-08 -127.36562 0 507500 -127.36562 -127.36562 3.8777886e-10 7.5570497e-10 -8.3990256e-10 1.2475342e-09 -127.36562 0 507503 -127.36562 -127.36562 9.2211846e-12 1.9489608e-10 -1.7327942e-10 6.0468902e-12 -127.36562 0 Loop time of 2.52645 on 1 procs for 827 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 = -127.365615856 -127.36561594 -127.36561594 Force two-norm initial, final = 0.00294249 1.77096e-12 Force max component initial, final = 0.00180409 7.19516e-13 Final line search alpha, max atom move = 1 7.19516e-13 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1441 | 2.1441 | 2.1441 | 0.0 | 84.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087154 | 0.087154 | 0.087154 | 0.0 | 3.45 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.04 Other | | 0.294 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51633 ave 51633 max 51633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51633 Ave neighs/atom = 445.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507503 -127.37509 -127.37509 -23.603896 10.950957 -5.6163032 -76.146341 -127.37509 0 507600 -127.37522 -127.37522 -1.1104863 -1.389877 -0.45548496 -1.4860968 -127.37522 0 507700 -127.37523 -127.37523 -0.094988957 -0.22885472 -0.081590906 0.025478753 -127.37523 0 507800 -127.37523 -127.37523 -0.12285382 -0.1239587 -0.14040548 -0.10419728 -127.37523 0 507900 -127.37523 -127.37523 -0.0091311192 0.0088063748 -0.014810111 -0.021389621 -127.37523 0 508000 -127.37523 -127.37523 -8.8366286e-07 6.8614404e-07 2.8910038e-06 -6.2281365e-06 -127.37523 0 508100 -127.37523 -127.37523 2.3092039e-07 1.354057e-07 3.7717305e-07 1.8018242e-07 -127.37523 0 508153 -127.37523 -127.37523 -6.0017216e-09 1.3221824e-08 -1.0652467e-08 -2.0574522e-08 -127.37523 0 Loop time of 2.03685 on 1 procs for 650 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 = -127.375091539 -127.375225266 -127.375225266 Force two-norm initial, final = 0.162924 5.51344e-11 Force max component initial, final = 0.157071 4.24401e-11 Final line search alpha, max atom move = 1 4.24401e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7497 | 1.7497 | 1.7497 | 0.0 | 85.90 Neigh | 0.036431 | 0.036431 | 0.036431 | 0.0 | 1.79 Comm | 0.036907 | 0.036907 | 0.036907 | 0.0 | 1.81 Output | 0.016787 | 0.016787 | 0.016787 | 0.0 | 0.82 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.04 Other | | 0.1963 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51668 ave 51668 max 51668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51668 Ave neighs/atom = 445.414 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 : 508153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508153 -127.39412 -127.39412 -48.712566 18.498832 -11.2636 -153.37293 -127.39412 0 508200 -127.39464 -127.39464 4.9359148 8.4785393 15.877778 -9.5485727 -127.39464 0 508300 -127.39466 -127.39466 -0.8691686 -2.7634232 -1.9049645 2.0608819 -127.39466 0 508400 -127.39467 -127.39467 0.076601098 -0.24358966 -0.09633776 0.56973072 -127.39467 0 508500 -127.39467 -127.39467 -0.12261721 -0.17245181 -0.02135213 -0.17404769 -127.39467 0 508600 -127.39467 -127.39467 0.0003053592 0.010262335 -0.0025430573 -0.0068032002 -127.39467 0 508700 -127.39467 -127.39467 -9.0807556e-05 -8.6979057e-05 -7.2906567e-05 -0.00011253704 -127.39467 0 508800 -127.39467 -127.39467 -1.1137628e-07 4.0337589e-09 1.7274035e-07 -5.1090295e-07 -127.39467 0 508900 -127.39467 -127.39467 1.0784648e-09 1.4678136e-09 2.5942163e-09 -8.2663558e-10 -127.39467 0 509000 -127.39467 -127.39467 5.2114979e-10 5.9888821e-10 7.0425442e-10 2.6030675e-10 -127.39467 0 509061 -127.39467 -127.39467 -2.3262117e-09 -2.4358697e-10 -3.8365822e-09 -2.898466e-09 -127.39467 0 Loop time of 2.94675 on 1 procs for 908 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 = -127.394116792 -127.394666194 -127.394666194 Force two-norm initial, final = 0.327139 9.97338e-12 Force max component initial, final = 0.316349 7.91239e-12 Final line search alpha, max atom move = 1 7.91239e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4206 | 2.4206 | 2.4206 | 0.0 | 82.14 Neigh | 0.16887 | 0.16887 | 0.16887 | 0.0 | 5.73 Comm | 0.079028 | 0.079028 | 0.079028 | 0.0 | 2.68 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.03 Other | | 0.277 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51684 ave 51684 max 51684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51684 Ave neighs/atom = 445.552 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 : 509061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509061 -127.42282 -127.42282 -74.710228 24.226145 -18.555539 -229.80129 -127.42282 0 509100 -127.42397 -127.42397 -3.2408014 -15.675277 5.8887371 0.064135896 -127.42397 0 509200 -127.42407 -127.42407 -0.64979225 0.65508318 -0.17154098 -2.432919 -127.42407 0 509300 -127.42407 -127.42407 -0.15121006 -0.23759568 -0.34319355 0.12715904 -127.42407 0 509400 -127.42407 -127.42407 -0.0088143051 0.22658873 -0.021278727 -0.23175292 -127.42407 0 509500 -127.42407 -127.42407 -0.012876443 0.0019410037 -0.06155134 0.020981008 -127.42407 0 509600 -127.42407 -127.42407 0.057043036 0.036662571 0.089690904 0.044775633 -127.42407 0 509700 -127.42407 -127.42407 0.0056512694 -0.0074831904 0.019592721 0.0048442771 -127.42407 0 509800 -127.42407 -127.42407 0.0014380671 -0.0018162021 -0.0083963624 0.014526766 -127.42407 0 509851 -127.42407 -127.42407 -0.0011364134 -0.0014103667 -0.00037700987 -0.0016218637 -127.42407 0 Loop time of 2.67328 on 1 procs for 790 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 = -127.422824694 -127.424068541 -127.424068541 Force two-norm initial, final = 0.489458 7.88631e-06 Force max component initial, final = 0.473925 3.34482e-06 Final line search alpha, max atom move = 1 3.34482e-06 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0987 | 2.0987 | 2.0987 | 0.0 | 78.50 Neigh | 0.20807 | 0.20807 | 0.20807 | 0.0 | 7.78 Comm | 0.097253 | 0.097253 | 0.097253 | 0.0 | 3.64 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.03 Other | | 0.2682 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51700 ave 51700 max 51700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51700 Ave neighs/atom = 445.69 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 : 509851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509851 -127.46137 -127.46137 -96.45797 31.143562 -21.96781 -298.54966 -127.46137 0 509900 -127.46345 -127.46345 10.944747 -6.2857251 25.437544 13.682422 -127.46345 0 510000 -127.46354 -127.46354 0.50968611 0.62193742 0.083754049 0.82336686 -127.46354 0 510100 -127.46355 -127.46355 0.2017853 0.22317581 0.2115276 0.17065247 -127.46355 0 510200 -127.46355 -127.46355 0.34466829 0.29711689 0.51903584 0.21785214 -127.46355 0 510300 -127.46355 -127.46355 -0.00040221506 -0.02518225 0.10240711 -0.078431505 -127.46355 0 510400 -127.46355 -127.46355 -0.0021174562 -0.0026934023 -0.001673446 -0.0019855203 -127.46355 0 510500 -127.46355 -127.46355 0.00081814182 0.0010073261 0.00048749353 0.0009596058 -127.46355 0 510600 -127.46355 -127.46355 1.5657365e-05 -3.3995826e-06 1.9686574e-05 3.0685103e-05 -127.46355 0 510700 -127.46355 -127.46355 -8.2604256e-09 -3.8485242e-09 -4.4785365e-08 2.3852612e-08 -127.46355 0 510798 -127.46355 -127.46355 1.7776357e-09 -5.0880658e-11 -3.1977436e-09 8.5815313e-09 -127.46355 0 Loop time of 3.11204 on 1 procs for 947 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 = -127.461369852 -127.463547003 -127.463547003 Force two-norm initial, final = 0.635766 1.90169e-11 Force max component initial, final = 0.615578 1.76943e-11 Final line search alpha, max atom move = 1 1.76943e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5362 | 2.5362 | 2.5362 | 0.0 | 81.50 Neigh | 0.14651 | 0.14651 | 0.14651 | 0.0 | 4.71 Comm | 0.074543 | 0.074543 | 0.074543 | 0.0 | 2.40 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.03 Other | | 0.3535 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 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 : 510798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510798 -127.50976 -127.50976 -119.55849 35.246958 -28.423231 -365.4992 -127.50976 0 510800 -127.50994 -127.50994 -42.138261 -60.289508 -57.243069 -8.8822051 -127.50994 0 510900 -127.51305 -127.51305 -11.675276 29.562272 -33.287169 -31.300932 -127.51305 0 511000 -127.51308 -127.51308 -0.22050637 -1.0318508 -0.19138898 0.56172067 -127.51308 0 511100 -127.51308 -127.51308 -0.055605341 1.2595642 -1.3999814 -0.026398901 -127.51308 0 511200 -127.51308 -127.51308 0.037386737 0.004552327 0.068003799 0.039604086 -127.51308 0 511300 -127.51308 -127.51308 0.0016383304 -0.025476366 0.021480079 0.0089112785 -127.51308 0 511400 -127.51308 -127.51308 -0.00024336089 0.024320636 -0.0023940079 -0.022656711 -127.51308 0 511500 -127.51308 -127.51308 -0.0020123629 -0.012813574 0.0022771385 0.0044993471 -127.51308 0 511600 -127.51308 -127.51308 2.6059561e-05 0.0001593139 0.00011606514 -0.00019720036 -127.51308 0 511700 -127.51308 -127.51308 -3.1369815e-08 1.4012759e-07 -1.5096742e-07 -8.3269609e-08 -127.51308 0 511800 -127.51308 -127.51308 -7.1758962e-09 -1.5884462e-08 -2.6232984e-09 -3.0199282e-09 -127.51308 0 511867 -127.51308 -127.51308 1.8782885e-08 2.7335703e-08 1.3995929e-08 1.5017023e-08 -127.51308 0 Loop time of 3.63376 on 1 procs for 1069 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 = -127.509761918 -127.513078696 -127.513078696 Force two-norm initial, final = 0.777983 7.06689e-11 Force max component initial, final = 0.753412 5.63262e-11 Final line search alpha, max atom move = 1 5.63262e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9085 | 2.9085 | 2.9085 | 0.0 | 80.04 Neigh | 0.27377 | 0.27377 | 0.27377 | 0.0 | 7.53 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 3.10 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.04 Other | | 0.3373 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51763 ave 51763 max 51763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51763 Ave neighs/atom = 446.233 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 : 511867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511867 -127.56753 -127.56753 -138.41081 40.524214 -32.67826 -423.07839 -127.56753 0 511900 -127.57154 -127.57154 -51.193542 -108.97999 -18.606524 -25.994111 -127.57154 0 512000 -127.57203 -127.57203 -2.0627973 -3.7012225 2.3372793 -4.8244486 -127.57203 0 512100 -127.57208 -127.57208 2.419837 1.7118726 3.9284806 1.6191577 -127.57208 0 512200 -127.57208 -127.57208 -0.15709283 -0.57737345 -0.18909536 0.29519032 -127.57208 0 512300 -127.57208 -127.57208 -0.00040841732 0.011112893 -0.031113595 0.01877545 -127.57208 0 512400 -127.57208 -127.57208 -0.023061599 -0.011280573 -0.046138772 -0.011765452 -127.57208 0 512500 -127.57208 -127.57208 -0.016045554 -0.0024875937 -0.02296094 -0.022688129 -127.57208 0 512600 -127.57208 -127.57208 0.00031507045 -0.00042497106 -0.00069413559 0.002064318 -127.57208 0 512700 -127.57208 -127.57208 4.5001364e-09 4.0780813e-08 -1.1074594e-08 -1.620581e-08 -127.57208 0 512707 -127.57208 -127.57208 -1.2704508e-07 -2.1993164e-07 2.2193487e-07 -3.8313847e-07 -127.57208 0 Loop time of 2.95966 on 1 procs for 840 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 = -127.567529554 -127.572081907 -127.572081907 Force two-norm initial, final = 0.900598 1.41516e-09 Force max component initial, final = 0.87181 7.89527e-10 Final line search alpha, max atom move = 1 7.89527e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1773 | 2.1773 | 2.1773 | 0.0 | 73.57 Neigh | 0.30947 | 0.30947 | 0.30947 | 0.0 | 10.46 Comm | 0.12756 | 0.12756 | 0.12756 | 0.0 | 4.31 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.03 Other | | 0.3441 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51763 ave 51763 max 51763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51763 Ave neighs/atom = 446.233 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 : 512707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512707 -127.63344 -127.63344 -153.83616 42.132139 -35.118214 -468.5224 -127.63344 0 512800 -127.63912 -127.63912 9.5686072 20.944668 -2.407149 10.168303 -127.63912 0 512900 -127.63916 -127.63916 0.19904384 -0.040157573 0.2846393 0.3526498 -127.63916 0 513000 -127.63916 -127.63916 0.0050554442 0.080595519 0.056247656 -0.12167684 -127.63916 0 513100 -127.63916 -127.63916 0.02286473 -0.17583706 0.19744825 0.046983 -127.63916 0 513200 -127.63916 -127.63916 0.00083724054 -0.00060043006 0.0033419512 -0.00022979953 -127.63916 0 513300 -127.63916 -127.63916 9.7050082e-06 5.8229193e-05 -2.7669373e-05 -1.4447959e-06 -127.63916 0 513400 -127.63916 -127.63916 1.21741e-06 3.2884204e-06 7.8292099e-07 -4.1911155e-07 -127.63916 0 513500 -127.63916 -127.63916 1.228998e-08 8.4888437e-09 1.3543614e-08 1.4837482e-08 -127.63916 0 513600 -127.63916 -127.63916 1.0160863e-09 1.5129813e-09 8.7902666e-10 6.5625099e-10 -127.63916 0 513656 -127.63916 -127.63916 1.6601416e-10 1.0777829e-09 -9.7974143e-10 4.0000098e-10 -127.63916 0 Loop time of 3.07991 on 1 procs for 949 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 = -127.633441276 -127.639158104 -127.639158104 Force two-norm initial, final = 0.996759 7.81435e-12 Force max component initial, final = 0.965083 2.21892e-12 Final line search alpha, max atom move = 1 2.21892e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4166 | 2.4166 | 2.4166 | 0.0 | 78.46 Neigh | 0.2662 | 0.2662 | 0.2662 | 0.0 | 8.64 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 3.68 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.03 Other | | 0.2824 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513656 -127.70497 -127.70497 -162.52819 41.084925 -38.887096 -489.78239 -127.70497 0 513700 -127.71089 -127.71089 -67.594634 -93.520897 -41.521932 -67.741072 -127.71089 0 513800 -127.71133 -127.71133 7.8380026 2.0799608 13.49874 7.9353071 -127.71133 0 513900 -127.71137 -127.71137 -0.36669145 -1.0097237 -0.64928065 0.55893 -127.71137 0 514000 -127.71137 -127.71137 0.59056496 0.049378666 0.93973101 0.78258522 -127.71137 0 514100 -127.71137 -127.71137 0.0023126527 -0.0021048176 0.0072345989 0.0018081768 -127.71137 0 514200 -127.71137 -127.71137 3.0539683e-06 1.5078145e-05 -1.007125e-05 4.1550097e-06 -127.71137 0 514300 -127.71137 -127.71137 -3.2544725e-06 -3.5624166e-06 -6.500664e-06 2.9966311e-07 -127.71137 0 514400 -127.71137 -127.71137 -1.9535014e-07 -1.5536529e-07 -1.4614556e-07 -2.8453957e-07 -127.71137 0 514489 -127.71137 -127.71137 -5.3088646e-09 -5.3508574e-09 -2.794396e-09 -7.7813403e-09 -127.71137 0 Loop time of 2.82936 on 1 procs for 833 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 = -127.704971014 -127.711367538 -127.711367538 Force two-norm initial, final = 1.0422 2.03284e-11 Force max component initial, final = 1.00845 1.60223e-11 Final line search alpha, max atom move = 1 1.60223e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2469 | 2.2469 | 2.2469 | 0.0 | 79.41 Neigh | 0.22668 | 0.22668 | 0.22668 | 0.0 | 8.01 Comm | 0.094749 | 0.094749 | 0.094749 | 0.0 | 3.35 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.03 Other | | 0.2599 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 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 : 514489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514489 -127.77703 -127.77703 -161.16487 35.998441 -39.810306 -479.68275 -127.77703 0 514500 -127.78199 -127.78199 -39.554565 -59.851102 -120.88332 62.070728 -127.78199 0 514600 -127.78309 -127.78309 -3.3939396 1.5191239 -10.928445 -0.77249739 -127.78309 0 514700 -127.78324 -127.78324 0.19389978 0.21912895 0.29049559 0.072074796 -127.78324 0 514800 -127.78324 -127.78324 0.24116177 0.3429075 -0.27352672 0.65410452 -127.78324 0 514900 -127.78324 -127.78324 -0.066253466 -0.0030350087 -0.03080311 -0.16492228 -127.78324 0 515000 -127.78324 -127.78324 -0.014986408 0.044603392 -0.035286969 -0.054275649 -127.78324 0 515100 -127.78324 -127.78324 0.12770679 0.11600594 0.11330734 0.1538071 -127.78324 0 515200 -127.78324 -127.78324 -0.01191702 -0.013057722 -0.008857095 -0.013836244 -127.78324 0 515300 -127.78324 -127.78324 -0.00039664205 0.0004474857 0.0010616429 -0.0026990547 -127.78324 0 515400 -127.78324 -127.78324 -4.5702217e-06 2.917061e-05 -5.3108303e-05 1.0227027e-05 -127.78324 0 515500 -127.78324 -127.78324 -1.4089254e-07 -6.3267065e-10 -5.3015832e-08 -3.6902913e-07 -127.78324 0 515600 -127.78324 -127.78324 3.0688847e-08 -8.8756857e-09 5.3925258e-08 4.701697e-08 -127.78324 0 515673 -127.78324 -127.78324 -1.7076353e-09 -2.7812368e-09 2.5581852e-09 -4.8998542e-09 -127.78324 0 Loop time of 4.03681 on 1 procs for 1184 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 = -127.777033032 -127.783242826 -127.783242826 Force two-norm initial, final = 1.0204 1.37049e-11 Force max component initial, final = 0.98722 1.00849e-11 Final line search alpha, max atom move = 1 1.00849e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.113 | 3.113 | 3.113 | 0.0 | 77.12 Neigh | 0.32183 | 0.32183 | 0.32183 | 0.0 | 7.97 Comm | 0.20726 | 0.20726 | 0.20726 | 0.0 | 5.13 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.03 Other | | 0.393 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515673 -127.84137 -127.84137 -142.09955 27.550691 -34.136826 -419.71253 -127.84137 0 515700 -127.84561 -127.84561 2.748785 -20.884549 -17.906334 47.037238 -127.84561 0 515800 -127.84604 -127.84604 -2.7212478 -0.76951889 -4.5914788 -2.8027456 -127.84604 0 515900 -127.84608 -127.84608 0.08420549 0.35070084 0.71384768 -0.81193206 -127.84608 0 516000 -127.84608 -127.84608 0.012635497 -0.085378031 0.084325902 0.038958621 -127.84608 0 516100 -127.84608 -127.84608 -0.034054263 -0.045818584 -0.04813257 -0.0082116364 -127.84608 0 516200 -127.84608 -127.84608 -0.0041498025 -0.00091503662 -0.004144979 -0.0073893919 -127.84608 0 516300 -127.84608 -127.84608 -0.0015969295 -0.0024259083 -0.00055919752 -0.0018056826 -127.84608 0 516400 -127.84608 -127.84608 -0.014156841 -0.013547924 -0.015709354 -0.013213244 -127.84608 0 516500 -127.84608 -127.84608 -4.6563796e-07 -4.1928104e-06 2.5895256e-06 2.0637098e-07 -127.84608 0 516600 -127.84608 -127.84608 5.7024303e-08 -2.1353941e-08 1.749959e-08 1.7492726e-07 -127.84608 0 516700 -127.84608 -127.84608 -1.1098982e-09 1.4992864e-08 1.0668533e-09 -1.9389412e-08 -127.84608 0 516702 -127.84608 -127.84608 -1.7163774e-09 -1.8287425e-09 -6.5187691e-09 3.1983794e-09 -127.84608 0 Loop time of 3.39694 on 1 procs for 1029 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 = -127.841372103 -127.846082527 -127.846082527 Force two-norm initial, final = 0.891989 1.85601e-11 Force max component initial, final = 0.863435 1.34066e-11 Final line search alpha, max atom move = 1 1.34066e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7317 | 2.7317 | 2.7317 | 0.0 | 80.42 Neigh | 0.26556 | 0.26556 | 0.26556 | 0.0 | 7.82 Comm | 0.079411 | 0.079411 | 0.079411 | 0.0 | 2.34 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.03 Other | | 0.3188 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516702 -127.88666 -127.88666 -97.605841 15.71466 -22.479408 -286.05277 -127.88666 0 516800 -127.88881 -127.88881 2.8786288 7.4998285 9.5166543 -8.3805963 -127.88881 0 516900 -127.88884 -127.88884 -0.50075624 2.3658512 -0.27359119 -3.5945287 -127.88884 0 517000 -127.88885 -127.88885 0.069664432 0.14391408 0.015464778 0.049614441 -127.88885 0 517100 -127.88885 -127.88885 0.00077483458 0.11830245 -0.15776694 0.041788996 -127.88885 0 517200 -127.88885 -127.88885 -6.2367522e-05 3.8974836e-05 -0.0014254846 0.0011994072 -127.88885 0 517300 -127.88885 -127.88885 2.7194844e-05 -1.8164828e-05 -0.00010736026 0.00020710962 -127.88885 0 517400 -127.88885 -127.88885 1.2755218e-05 -5.8316821e-05 3.6762746e-05 5.9819729e-05 -127.88885 0 517500 -127.88885 -127.88885 -4.4155978e-09 -2.0892149e-09 9.1255382e-10 -1.2070132e-08 -127.88885 0 517523 -127.88885 -127.88885 -4.3565484e-09 -1.2402953e-08 -1.6697476e-09 1.0030558e-09 -127.88885 0 Loop time of 2.41625 on 1 procs for 821 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 = -127.886661108 -127.888846101 -127.888846101 Force two-norm initial, final = 0.607791 2.63437e-11 Force max component initial, final = 0.588263 2.5498e-11 Final line search alpha, max atom move = 1 2.5498e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8417 | 1.8417 | 1.8417 | 0.0 | 76.22 Neigh | 0.23555 | 0.23555 | 0.23555 | 0.0 | 9.75 Comm | 0.082172 | 0.082172 | 0.082172 | 0.0 | 3.40 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.013142 | 0.013142 | 0.013142 | 0.0 | 0.54 Other | | 0.2434 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517523 -127.90145 -127.90145 -30.375492 1.2520687 -4.1716122 -88.206932 -127.90145 0 517600 -127.90165 -127.90165 -4.5609821 -5.5891358 -0.68007676 -7.4137339 -127.90165 0 517700 -127.90166 -127.90166 0.01304916 -0.053324581 0.44911748 -0.35664542 -127.90166 0 517800 -127.90166 -127.90166 -0.001303903 -0.01491445 0.0072820831 0.0037206577 -127.90166 0 517900 -127.90166 -127.90166 -9.900674e-05 -9.5782236e-05 -0.00010775614 -9.3481848e-05 -127.90166 0 518000 -127.90166 -127.90166 9.0778488e-08 3.8095469e-07 4.2488007e-07 -5.3349929e-07 -127.90166 0 518020 -127.90166 -127.90166 -2.2528676e-09 -7.4730516e-09 1.1478342e-08 -1.0763893e-08 -127.90166 0 Loop time of 1.00541 on 1 procs for 497 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 = -127.90145496 -127.901656397 -127.901656397 Force two-norm initial, final = 0.18688 4.44196e-11 Force max component initial, final = 0.181354 2.35982e-11 Final line search alpha, max atom move = 1 2.35982e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7473 | 0.7473 | 0.7473 | 0.0 | 74.33 Neigh | 0.089679 | 0.089679 | 0.089679 | 0.0 | 8.92 Comm | 0.042167 | 0.042167 | 0.042167 | 0.0 | 4.19 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.05 Other | | 0.1257 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51991 ave 51991 max 51991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51991 Ave neighs/atom = 448.198 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518020 -127.88083 -127.88083 50.226832 -12.741808 18.249843 145.17246 -127.88083 0 518100 -127.88134 -127.88134 11.998756 12.437703 -2.1279786 25.686544 -127.88134 0 518200 -127.88135 -127.88135 -1.1612924 -0.89033542 -1.5402506 -1.0532912 -127.88135 0 518300 -127.88135 -127.88135 0.014325833 -0.24042209 -0.095992843 0.37939244 -127.88135 0 518400 -127.88135 -127.88135 0.009477699 0.0056655413 0.0054764663 0.017291089 -127.88135 0 518500 -127.88135 -127.88135 0.0023664843 0.0022734705 0.0015519066 0.003274076 -127.88135 0 518600 -127.88135 -127.88135 5.6158591e-05 -0.0003701212 1.2425703e-05 0.00052617126 -127.88135 0 518700 -127.88135 -127.88135 7.8908971e-06 -1.7429883e-06 3.5154541e-06 2.1900225e-05 -127.88135 0 518800 -127.88135 -127.88135 -3.3252434e-09 3.926399e-09 -1.3624143e-08 -2.7798581e-10 -127.88135 0 518803 -127.88135 -127.88135 4.2574784e-10 6.5436943e-10 1.0899406e-09 -4.6706654e-10 -127.88135 0 Loop time of 1.76149 on 1 procs for 783 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 = -127.880834245 -127.881349883 -127.881349883 Force two-norm initial, final = 0.310487 4.91108e-12 Force max component initial, final = 0.298456 2.24095e-12 Final line search alpha, max atom move = 1 2.24095e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4489 | 1.4489 | 1.4489 | 0.0 | 82.25 Neigh | 0.043016 | 0.043016 | 0.043016 | 0.0 | 2.44 Comm | 0.081897 | 0.081897 | 0.081897 | 0.0 | 4.65 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.04 Other | | 0.1867 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 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 : 518803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518803 -127.83049 -127.83049 118.96964 -33.236022 37.155977 352.98896 -127.83049 0 518900 -127.83338 -127.83338 2.2440422 5.5491323 -1.102653 2.2856474 -127.83338 0 519000 -127.83342 -127.83342 -0.98373208 0.0072997269 -2.8396511 -0.11884482 -127.83342 0 519100 -127.83343 -127.83343 -0.36877524 -0.18321426 -0.14768704 -0.77542442 -127.83343 0 519200 -127.83343 -127.83343 0.08784225 0.0023986672 0.18458356 0.07654452 -127.83343 0 519300 -127.83343 -127.83343 0.00015368491 -0.00084706491 0.001014983 0.00029313665 -127.83343 0 519400 -127.83343 -127.83343 6.9302577e-06 7.7421919e-06 3.7804314e-06 9.2681497e-06 -127.83343 0 519500 -127.83343 -127.83343 1.4484986e-08 7.3837413e-08 -2.5045242e-08 -5.3372129e-09 -127.83343 0 519600 -127.83343 -127.83343 -9.4497682e-10 1.0349044e-09 1.2112628e-09 -5.0810977e-09 -127.83343 0 519696 -127.83343 -127.83343 1.7793483e-09 3.8225909e-09 9.1905334e-10 5.9640056e-10 -127.83343 0 Loop time of 1.61641 on 1 procs for 893 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 = -127.830492912 -127.833427651 -127.833427651 Force two-norm initial, final = 0.754101 8.42901e-12 Force max component initial, final = 0.725779 7.86264e-12 Final line search alpha, max atom move = 1 7.86264e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3025 | 1.3025 | 1.3025 | 0.0 | 80.58 Neigh | 0.11506 | 0.11506 | 0.11506 | 0.0 | 7.12 Comm | 0.050945 | 0.050945 | 0.050945 | 0.0 | 3.15 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.06 Other | | 0.1468 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 Neighbor list builds = 123 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519696 -127.76313 -127.76313 170.14944 -41.816232 48.914563 503.34999 -127.76313 0 519700 -127.76414 -127.76414 -299.23568 -488.97779 -532.61304 123.88379 -127.76414 0 519800 -127.76865 -127.76865 1.1795202 -0.83727082 2.2009737 2.1748578 -127.76865 0 519900 -127.76869 -127.76869 -0.059603159 -1.1505772 -0.40562128 1.377389 -127.76869 0 520000 -127.76869 -127.76869 -0.091069313 -0.1546243 -0.053916811 -0.064666823 -127.76869 0 520100 -127.76869 -127.76869 -0.0025797146 0.044863303 -0.10037081 0.047768362 -127.76869 0 520200 -127.7687 -127.7687 -0.0034405458 -0.003629862 -0.00338358 -0.0033081955 -127.7687 0 520300 -127.7687 -127.7687 -0.002957046 -0.0041643556 -0.0007784458 -0.0039283367 -127.7687 0 520364 -127.7687 -127.7687 -5.1424453e-05 -0.00030607401 4.7275026e-05 0.00010452562 -127.7687 0 Loop time of 1.44411 on 1 procs for 668 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 = -127.763125816 -127.768695006 -127.768695006 Force two-norm initial, final = 1.0725 1.81762e-06 Force max component initial, final = 1.0352 6.298e-07 Final line search alpha, max atom move = 1 6.298e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 82.22 Neigh | 0.10887 | 0.10887 | 0.10887 | 0.0 | 7.54 Comm | 0.039151 | 0.039151 | 0.039151 | 0.0 | 2.71 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.05 Other | | 0.1079 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51811 ave 51811 max 51811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51811 Ave neighs/atom = 446.647 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 : 520364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520364 -127.69078 -127.69078 190.78006 -47.625074 54.557053 565.4082 -127.69078 0 520400 -127.69718 -127.69718 10.014698 86.986758 -54.802238 -2.1404249 -127.69718 0 520500 -127.69762 -127.69762 2.1144356 2.312556 5.0151119 -0.98436126 -127.69762 0 520600 -127.69764 -127.69764 -1.0378128 -1.3301448 -1.3205449 -0.4627487 -127.69764 0 520700 -127.69764 -127.69764 0.63393507 -0.23871038 0.45204373 1.6884719 -127.69764 0 520800 -127.69764 -127.69764 0.26908923 0.38992914 0.20606225 0.2112763 -127.69764 0 520900 -127.69764 -127.69764 0.011790222 0.068140587 -0.046706944 0.013937024 -127.69764 0 521000 -127.69764 -127.69764 0.00060382527 0.0099678248 -0.00061142638 -0.0075449226 -127.69764 0 521100 -127.69764 -127.69764 -4.6141302e-05 -0.0010212888 -0.00090929499 0.0017921599 -127.69764 0 521200 -127.69764 -127.69764 -9.2441718e-07 -1.5126234e-06 -1.8382404e-06 5.7761224e-07 -127.69764 0 521300 -127.69764 -127.69764 -6.3918072e-09 -7.9989384e-09 -3.2167304e-08 2.0990821e-08 -127.69764 0 521361 -127.69764 -127.69764 1.9119613e-09 5.9360452e-09 3.2564676e-09 -3.4566288e-09 -127.69764 0 Loop time of 2.0806 on 1 procs for 997 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 = -127.690778063 -127.697643959 -127.697643959 Force two-norm initial, final = 1.20482 2.18034e-11 Force max component initial, final = 1.16326 1.22194e-11 Final line search alpha, max atom move = 1 1.22194e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6874 | 1.6874 | 1.6874 | 0.0 | 81.10 Neigh | 0.10905 | 0.10905 | 0.10905 | 0.0 | 5.24 Comm | 0.0813 | 0.0813 | 0.0813 | 0.0 | 3.91 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.05 Other | | 0.2017 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51777 ave 51777 max 51777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51777 Ave neighs/atom = 446.353 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 : 521361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521361 -127.65717 -127.65717 98.739271 22.366387 -22.551201 296.40263 -127.65717 0 521400 -127.65903 -127.65903 0.44489909 25.837703 1.2257449 -25.72875 -127.65903 0 521500 -127.65914 -127.65914 0.054704322 -0.60243699 0.39146376 0.3750862 -127.65914 0 521600 -127.65914 -127.65914 -0.083335188 -0.22925109 -0.23279814 0.21204367 -127.65914 0 521700 -127.65914 -127.65914 -0.091235224 0.016579544 -0.21558926 -0.074695956 -127.65914 0 521800 -127.65914 -127.65914 0.0033988327 -0.012381208 0.0050912821 0.017486424 -127.65914 0 521900 -127.65914 -127.65914 -2.6661773e-05 -0.00015709148 -1.8249426e-06 7.89311e-05 -127.65914 0 522000 -127.65914 -127.65914 -1.1200942e-05 -1.2913299e-05 -1.4369698e-05 -6.3198296e-06 -127.65914 0 522100 -127.65914 -127.65914 -1.7145876e-07 -2.2809685e-07 -1.1627846e-07 -1.7000096e-07 -127.65914 0 522200 -127.65914 -127.65914 6.3729062e-09 5.6979083e-09 6.4288223e-09 6.9919879e-09 -127.65914 0 522216 -127.65914 -127.65914 -2.3401262e-10 1.4591887e-09 3.6967615e-09 -5.8579881e-09 -127.65914 0 Loop time of 1.46002 on 1 procs for 855 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 = -127.657165984 -127.659137672 -127.659137672 Force two-norm initial, final = 0.630207 1.6861e-11 Force max component initial, final = 0.610066 1.20568e-11 Final line search alpha, max atom move = 1 1.20568e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1718 | 1.1718 | 1.1718 | 0.0 | 80.26 Neigh | 0.082384 | 0.082384 | 0.082384 | 0.0 | 5.64 Comm | 0.062578 | 0.062578 | 0.062578 | 0.0 | 4.29 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.06 Other | | 0.1422 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51745 ave 51745 max 51745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51745 Ave neighs/atom = 446.078 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 : 522216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522216 -127.58074 -127.58074 192.63334 -49.673084 43.307971 584.26514 -127.58074 0 522300 -127.58778 -127.58778 -2.1634741 12.373005 -2.7275689 -16.135859 -127.58778 0 522400 -127.5879 -127.5879 -1.7119869 -2.1573867 0.38127028 -3.3598442 -127.5879 0 522500 -127.5879 -127.5879 0.039487304 0.54595733 0.029035804 -0.45653123 -127.5879 0 522600 -127.5879 -127.5879 0.072555123 0.49591364 0.0035539356 -0.28180221 -127.5879 0 522700 -127.5879 -127.5879 0.029839507 0.013017281 0.030622299 0.04587894 -127.5879 0 522800 -127.5879 -127.5879 0.0062029888 -0.0057903923 0.0046223623 0.019776996 -127.5879 0 522900 -127.5879 -127.5879 -0.0012461935 -0.0063911944 0.0014464056 0.0012062082 -127.5879 0 523000 -127.5879 -127.5879 0.00034449924 0.00039858484 0.00029322156 0.00034169133 -127.5879 0 523100 -127.5879 -127.5879 5.8883095e-06 -2.6945152e-05 3.125566e-05 1.3354421e-05 -127.5879 0 523133 -127.5879 -127.5879 4.6183077e-07 -1.3914241e-06 -2.1816831e-07 2.9950848e-06 -127.5879 0 Loop time of 2.80516 on 1 procs for 917 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.580738613 -127.587903325 -127.587903325 Force two-norm initial, final = 1.24273 7.41559e-09 Force max component initial, final = 1.20283 6.16574e-09 Final line search alpha, max atom move = 1 6.16574e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1924 | 2.1924 | 2.1924 | 0.0 | 78.15 Neigh | 0.16375 | 0.16375 | 0.16375 | 0.0 | 5.84 Comm | 0.11895 | 0.11895 | 0.11895 | 0.0 | 4.24 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.03 Other | | 0.3289 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51769 ave 51769 max 51769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51769 Ave neighs/atom = 446.284 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 : 523133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523133 -127.51817 -127.51817 174.02241 -47.810422 37.87153 532.00613 -127.51817 0 523200 -127.52396 -127.52396 -10.155075 -7.283447 -16.032889 -7.148889 -127.52396 0 523300 -127.52406 -127.52406 6.5298363 12.714579 15.858608 -8.9836778 -127.52406 0 523400 -127.52407 -127.52407 0.063753622 0.054280332 -0.27776285 0.41474338 -127.52407 0 523500 -127.52407 -127.52407 -0.032500751 -0.0093735951 0.84803775 -0.9361664 -127.52407 0 523600 -127.52407 -127.52407 0.0021537523 0.063711238 0.041620487 -0.098870467 -127.52407 0 523700 -127.52407 -127.52407 0.00011559964 -0.00034938597 -0.00012318706 0.00081937196 -127.52407 0 523800 -127.52407 -127.52407 0.00055559318 0.001634885 -0.0001894948 0.00022138938 -127.52407 0 523900 -127.52407 -127.52407 -5.2380058e-07 1.0073612e-06 -1.3140709e-07 -2.4473558e-06 -127.52407 0 524000 -127.52407 -127.52407 7.5430145e-10 1.6004432e-10 2.0553323e-09 4.7527739e-11 -127.52407 0 524024 -127.52407 -127.52407 5.9950649e-10 6.5517321e-11 7.7349356e-10 9.5950858e-10 -127.52407 0 Loop time of 2.55292 on 1 procs for 891 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 = -127.518171365 -127.524071859 -127.524071859 Force two-norm initial, final = 1.13159 3.27044e-12 Force max component initial, final = 1.09574 1.97618e-12 Final line search alpha, max atom move = 1 1.97618e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0406 | 2.0406 | 2.0406 | 0.0 | 79.93 Neigh | 0.18289 | 0.18289 | 0.18289 | 0.0 | 7.16 Comm | 0.096238 | 0.096238 | 0.096238 | 0.0 | 3.77 Output | 0.016339 | 0.016339 | 0.016339 | 0.0 | 0.64 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.04 Other | | 0.2159 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 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 : 524024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524024 -127.46499 -127.46499 150.19322 -42.726676 32.807952 460.49837 -127.46499 0 524100 -127.46934 -127.46934 9.8839389 42.218315 -16.252168 3.6856698 -127.46934 0 524200 -127.46942 -127.46942 -0.69934192 -0.72014181 -0.93741758 -0.44046638 -127.46942 0 524300 -127.46942 -127.46942 0.42477385 0.25671077 0.30363845 0.71397235 -127.46942 0 524400 -127.46942 -127.46942 -0.19947294 -0.28314424 -0.10655224 -0.20872235 -127.46942 0 524500 -127.46942 -127.46942 -0.02703826 0.073968451 -0.064779293 -0.090303936 -127.46942 0 524600 -127.46942 -127.46942 -0.032449281 -0.048202091 -0.006770554 -0.042375198 -127.46942 0 524633 -127.46942 -127.46942 0.0060034468 0.0049602151 -0.0033686156 0.016418741 -127.46942 0 Loop time of 1.92048 on 1 procs for 609 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 = -127.464994391 -127.469420512 -127.469420512 Force two-norm initial, final = 0.979559 6.49625e-05 Force max component initial, final = 0.948847 3.383e-05 Final line search alpha, max atom move = 1 3.383e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5236 | 1.5236 | 1.5236 | 0.0 | 79.34 Neigh | 0.12156 | 0.12156 | 0.12156 | 0.0 | 6.33 Comm | 0.092118 | 0.092118 | 0.092118 | 0.0 | 4.80 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.03 Other | | 0.1824 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 Neighbor list builds = 77 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 : 524633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524633 -127.42166 -127.42166 123.91436 -38.610718 27.044339 383.30946 -127.42166 0 524700 -127.4246 -127.4246 -2.613235 -9.7103398 0.86820615 1.0024286 -127.4246 0 524800 -127.42469 -127.42469 -1.5248502 -4.2304111 -2.6313336 2.2871942 -127.42469 0 524900 -127.42469 -127.42469 -0.0046695818 0.042177216 -0.18857734 0.13239138 -127.42469 0 525000 -127.42469 -127.42469 -0.0052941143 -0.014639911 0.0013164292 -0.0025588609 -127.42469 0 525100 -127.42469 -127.42469 1.066011e-05 8.1664609e-05 8.6117838e-05 -0.00013580212 -127.42469 0 525200 -127.42469 -127.42469 2.9086614e-06 3.1400099e-06 3.9333751e-06 1.6525992e-06 -127.42469 0 525300 -127.42469 -127.42469 3.7019379e-08 1.0256132e-07 -4.0923115e-08 4.9419931e-08 -127.42469 0 525400 -127.42469 -127.42469 -4.8714692e-09 -2.5102756e-08 -2.887853e-08 3.9366878e-08 -127.42469 0 525422 -127.42469 -127.42469 1.3688396e-09 1.1706809e-09 1.5499158e-09 1.3859222e-09 -127.42469 0 Loop time of 1.64494 on 1 procs for 789 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 = -127.421658519 -127.424693604 -127.424693604 Force two-norm initial, final = 0.815398 6.83987e-12 Force max component initial, final = 0.790091 3.19564e-12 Final line search alpha, max atom move = 1 3.19564e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3308 | 1.3308 | 1.3308 | 0.0 | 80.90 Neigh | 0.10401 | 0.10401 | 0.10401 | 0.0 | 6.32 Comm | 0.049082 | 0.049082 | 0.049082 | 0.0 | 2.98 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.05 Other | | 0.16 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 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 : 525422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525422 -127.38822 -127.38822 93.963969 -30.905508 19.731732 293.06568 -127.38822 0 525500 -127.39 -127.39 -25.505422 -20.073206 -21.604055 -34.839006 -127.39 0 525600 -127.39005 -127.39005 -0.31902758 -0.46075134 -0.35691077 -0.13942064 -127.39005 0 525700 -127.39005 -127.39005 0.23979822 0.17320131 -0.067331774 0.61352513 -127.39005 0 525772 -127.39005 -127.39005 0.0036146999 0.0058791812 0.0033275155 0.0016374029 -127.39005 0 Loop time of 0.680687 on 1 procs for 350 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 = -127.388224793 -127.390054163 -127.390054163 Force two-norm initial, final = 0.623914 2.18506e-05 Force max component initial, final = 0.604266 1.21254e-05 Final line search alpha, max atom move = 1 1.21254e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47632 | 0.47632 | 0.47632 | 0.0 | 69.98 Neigh | 0.12572 | 0.12572 | 0.12572 | 0.0 | 18.47 Comm | 0.024438 | 0.024438 | 0.024438 | 0.0 | 3.59 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.05 Other | | 0.05381 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 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 : 525772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525772 -127.36447 -127.36447 64.906156 -26.185499 13.800013 207.10395 -127.36447 0 525800 -127.36531 -127.36531 -8.4765722 -25.109363 -7.9920406 7.6716868 -127.36531 0 525900 -127.3654 -127.3654 -1.3279941 -0.67489912 -0.6980765 -2.6110066 -127.3654 0 526000 -127.3654 -127.3654 0.036930821 0.069822187 0.025470817 0.015499458 -127.3654 0 526100 -127.3654 -127.3654 0.04739143 -0.0051845633 0.10761737 0.039741483 -127.3654 0 526200 -127.3654 -127.3654 0.00074160004 0.0030445418 -0.00097668495 0.00015694324 -127.3654 0 526300 -127.3654 -127.3654 1.3341305e-05 8.6136936e-05 -8.3333997e-05 3.7220977e-05 -127.3654 0 526400 -127.3654 -127.3654 5.8188992e-07 -4.1697867e-06 -2.0381991e-06 7.9536556e-06 -127.3654 0 526500 -127.3654 -127.3654 -8.9825589e-09 -1.6582274e-08 -1.5246091e-08 4.8806886e-09 -127.3654 0 526579 -127.3654 -127.3654 -3.7723599e-09 -6.7121319e-09 -4.09406e-09 -5.1088779e-10 -127.3654 0 Loop time of 1.23361 on 1 procs for 807 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 = -127.364472931 -127.365401585 -127.365401585 Force two-norm initial, final = 0.441925 1.92877e-11 Force max component initial, final = 0.427127 1.38457e-11 Final line search alpha, max atom move = 1 1.38457e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0002 | 1.0002 | 1.0002 | 0.0 | 81.08 Neigh | 0.065523 | 0.065523 | 0.065523 | 0.0 | 5.31 Comm | 0.044725 | 0.044725 | 0.044725 | 0.0 | 3.63 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.1222 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 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 : 526579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526579 -127.3503 -127.3503 42.011009 -10.338222 9.5076172 126.86363 -127.3503 0 526600 -127.3506 -127.3506 -2.3658767 -1.9696467 -2.6177786 -2.5102049 -127.3506 0 526700 -127.35064 -127.35064 -1.4150899 0.46955733 -2.3594479 -2.3553792 -127.35064 0 526800 -127.35064 -127.35064 -0.010480581 -0.091213342 0.094191561 -0.034419962 -127.35064 0 526900 -127.35064 -127.35064 -0.011009066 -0.14542677 0.12374508 -0.011345514 -127.35064 0 527000 -127.35064 -127.35064 0.0085374787 -0.015619552 -0.012115126 0.053347114 -127.35064 0 527100 -127.35064 -127.35064 -0.017549501 -0.038257584 -0.035390663 0.020999743 -127.35064 0 527200 -127.35064 -127.35064 -0.0090552082 -0.0083118001 0.010890043 -0.029743868 -127.35064 0 527300 -127.35064 -127.35064 -0.00031921902 -0.00053019216 0.00018141494 -0.00060887983 -127.35064 0 527400 -127.35064 -127.35064 -1.3668929e-05 -0.00033033338 0.00018949801 9.9828577e-05 -127.35064 0 527500 -127.35064 -127.35064 -2.6935144e-06 -1.8916221e-06 -4.6695255e-06 -1.5193955e-06 -127.35064 0 527600 -127.35064 -127.35064 -5.576571e-07 -6.1013782e-07 -5.4393812e-07 -5.1889538e-07 -127.35064 0 527674 -127.35064 -127.35064 -1.7030293e-08 -1.8124786e-08 -2.0937746e-08 -1.2028348e-08 -127.35064 0 Loop time of 3.39667 on 1 procs for 1095 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 = -127.350295319 -127.350638756 -127.350638756 Force two-norm initial, final = 0.269397 6.89601e-11 Force max component initial, final = 0.261687 4.31936e-11 Final line search alpha, max atom move = 1 4.31936e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6336 | 2.6336 | 2.6336 | 0.0 | 77.53 Neigh | 0.12575 | 0.12575 | 0.12575 | 0.0 | 3.70 Comm | 0.18663 | 0.18663 | 0.18663 | 0.0 | 5.49 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.04 Other | | 0.4492 | | | 13.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51698 ave 51698 max 51698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51698 Ave neighs/atom = 445.672 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 : 527674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527674 -127.34556 -127.34556 13.870537 -3.3733539 2.91902 42.065944 -127.34556 0 527700 -127.3456 -127.3456 -1.6782356 -8.0150818 3.8386639 -0.8582888 -127.3456 0 527800 -127.3456 -127.3456 0.049048276 -0.20632286 0.161455 0.19201269 -127.3456 0 527900 -127.3456 -127.3456 -0.0077562825 -0.18215304 0.11734864 0.041535546 -127.3456 0 528000 -127.3456 -127.3456 -0.014514278 -0.013844174 -0.012248328 -0.017450332 -127.3456 0 528100 -127.3456 -127.3456 1.2198294e-05 1.2442477e-05 1.2126008e-05 1.2026399e-05 -127.3456 0 528200 -127.3456 -127.3456 -8.8464473e-09 6.9310362e-08 -3.7878886e-07 2.8293916e-07 -127.3456 0 528284 -127.3456 -127.3456 -7.651248e-09 -5.035198e-09 -7.0239654e-09 -1.0894581e-08 -127.3456 0 Loop time of 2.09222 on 1 procs for 610 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 = -127.345562003 -127.34560154 -127.34560154 Force two-norm initial, final = 0.089371 2.98784e-11 Force max component initial, final = 0.0867808 2.24752e-11 Final line search alpha, max atom move = 1 2.24752e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7657 | 1.7657 | 1.7657 | 0.0 | 84.39 Neigh | 0.039767 | 0.039767 | 0.039767 | 0.0 | 1.90 Comm | 0.0684 | 0.0684 | 0.0684 | 0.0 | 3.27 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.04 Other | | 0.2175 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51661 ave 51661 max 51661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51661 Ave neighs/atom = 445.353 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 : 528284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528284 -127.35027 -127.35027 -12.094853 4.5266232 -1.9666971 -38.844485 -127.35027 0 528300 -127.3503 -127.3503 -2.191557 -6.2840064 1.6970158 -1.9876804 -127.3503 0 528400 -127.35031 -127.35031 -0.018292858 0.2942156 -0.21073305 -0.13836112 -127.35031 0 528500 -127.35031 -127.35031 0.022736455 0.045395203 -0.029342778 0.052156941 -127.35031 0 528600 -127.35031 -127.35031 -0.021416433 -0.0046341889 -0.016399921 -0.04321519 -127.35031 0 528700 -127.35031 -127.35031 6.3693647e-05 0.00035769626 -4.5252066e-05 -0.00012136325 -127.35031 0 528800 -127.35031 -127.35031 7.854314e-06 -0.00018622613 0.0002043872 5.4018798e-06 -127.35031 0 528900 -127.35031 -127.35031 4.0302755e-08 2.4326633e-08 -8.717244e-09 1.0529888e-07 -127.35031 0 529000 -127.35031 -127.35031 1.341392e-09 -3.1311796e-09 3.1439159e-09 4.0114398e-09 -127.35031 0 529074 -127.35031 -127.35031 -1.3442059e-09 -1.1314062e-09 -8.6774592e-12 -2.8925339e-09 -127.35031 0 Loop time of 1.62655 on 1 procs for 790 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 = -127.35027275 -127.350305465 -127.350305465 Force two-norm initial, final = 0.0826018 1.10937e-11 Force max component initial, final = 0.0801381 5.96745e-12 Final line search alpha, max atom move = 1 5.96745e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.325 | 1.325 | 1.325 | 0.0 | 81.46 Neigh | 0.0366 | 0.0366 | 0.0366 | 0.0 | 2.25 Comm | 0.06142 | 0.06142 | 0.06142 | 0.0 | 3.78 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.06 Other | | 0.2024 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51609 ave 51609 max 51609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51609 Ave neighs/atom = 444.905 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 : 529074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529074 -127.36443 -127.36443 -36.887262 12.630713 -7.7131124 -115.57939 -127.36443 0 529100 -127.36471 -127.36471 -1.3167696 -1.9695259 4.4876821 -6.468465 -127.36471 0 529200 -127.36474 -127.36474 -0.73935434 -0.48177881 -0.96524325 -0.77104097 -127.36474 0 529300 -127.36474 -127.36474 -0.10247396 0.0035088943 -0.022891272 -0.28803952 -127.36474 0 529400 -127.36474 -127.36474 -0.018730804 -0.013026991 -0.028994789 -0.014170631 -127.36474 0 529500 -127.36474 -127.36474 -0.0071453697 -0.021276208 0.0025596988 -0.0027196 -127.36474 0 529600 -127.36474 -127.36474 -6.5959311e-07 -6.9603085e-07 5.165367e-07 -1.7992852e-06 -127.36474 0 529700 -127.36474 -127.36474 -5.9063422e-09 2.7346561e-07 1.9963991e-08 -3.1114863e-07 -127.36474 0 529800 -127.36474 -127.36474 -4.1356441e-09 9.0690351e-09 -1.6610521e-09 -1.9814915e-08 -127.36474 0 529827 -127.36474 -127.36474 -2.3293144e-09 -1.3453193e-09 -1.6897044e-09 -3.9529195e-09 -127.36474 0 Loop time of 1.53349 on 1 procs for 753 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 = -127.364433339 -127.364741412 -127.364741412 Force two-norm initial, final = 0.246106 1.02034e-11 Force max component initial, final = 0.238438 8.1548e-12 Final line search alpha, max atom move = 1 8.1548e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2502 | 1.2502 | 1.2502 | 0.0 | 81.53 Neigh | 0.066209 | 0.066209 | 0.066209 | 0.0 | 4.32 Comm | 0.051365 | 0.051365 | 0.051365 | 0.0 | 3.35 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.07 Other | | 0.1643 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51673 ave 51673 max 51673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51673 Ave neighs/atom = 445.457 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529827 -127.38812 -127.38812 -60.572438 21.911945 -12.779842 -190.84942 -127.38812 0 529900 -127.38896 -127.38896 -6.0326474 -16.16582 9.9991798 -11.931302 -127.38896 0 530000 -127.38898 -127.38898 -0.28520547 0.76614955 -0.99964305 -0.62212291 -127.38898 0 530100 -127.38898 -127.38898 0.011242387 -0.034523932 0.059723735 0.0085273578 -127.38898 0 530200 -127.38898 -127.38898 0.016266969 0.0066873658 0.013979059 0.028134481 -127.38898 0 530300 -127.38898 -127.38898 -0.00021164442 -0.0018078491 0.0011235732 4.9342592e-05 -127.38898 0 530400 -127.38898 -127.38898 -6.0080311e-05 -0.00017413998 -0.00010395831 9.7857355e-05 -127.38898 0 530500 -127.38898 -127.38898 -7.0998901e-08 -3.5670175e-07 5.2491509e-07 -3.8121004e-07 -127.38898 0 530600 -127.38898 -127.38898 -7.1786341e-09 -2.3297637e-09 1.6411895e-08 -3.5618034e-08 -127.38898 0 530653 -127.38898 -127.38898 -4.0522401e-09 -3.684795e-10 -3.3103319e-09 -8.4779089e-09 -127.38898 0 Loop time of 2.51321 on 1 procs for 826 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 = -127.38812487 -127.388982536 -127.388982536 Force two-norm initial, final = 0.406644 2.07165e-11 Force max component initial, final = 0.393678 1.7488e-11 Final line search alpha, max atom move = 1 1.7488e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0462 | 2.0462 | 2.0462 | 0.0 | 81.42 Neigh | 0.15946 | 0.15946 | 0.15946 | 0.0 | 6.34 Comm | 0.085886 | 0.085886 | 0.085886 | 0.0 | 3.42 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.04 Other | | 0.2206 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51689 ave 51689 max 51689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51689 Ave neighs/atom = 445.595 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530653 -127.42151 -127.42151 -86.170648 26.528242 -19.127219 -265.91297 -127.42151 0 530700 -127.42312 -127.42312 -2.3764678 -1.6201561 -2.773293 -2.7359542 -127.42312 0 530800 -127.42319 -127.42319 0.96221838 -2.0873537 -0.51890536 5.4929142 -127.42319 0 530900 -127.42319 -127.42319 -0.19514815 -0.50265466 -0.38292148 0.30013168 -127.42319 0 531000 -127.42319 -127.42319 -0.0031416699 -0.12440909 0.018775864 0.096208215 -127.42319 0 531100 -127.42319 -127.42319 -0.02298438 0.027490915 -0.057458026 -0.038986028 -127.42319 0 531200 -127.42319 -127.42319 0.067281837 0.12176693 0.012571111 0.06750747 -127.42319 0 531300 -127.42319 -127.42319 -0.0011645194 0.0090533304 0.00097375177 -0.01352064 -127.42319 0 531400 -127.42319 -127.42319 -0.00024822149 0.00013549258 0.0010428673 -0.0019230243 -127.42319 0 531448 -127.42319 -127.42319 -7.5734498e-06 7.3817137e-05 9.0981633e-05 -0.00018751912 -127.42319 0 Loop time of 2.5056 on 1 procs for 795 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 = -127.421512051 -127.423194319 -127.423194319 Force two-norm initial, final = 0.565739 4.95986e-07 Force max component initial, final = 0.548422 3.86742e-07 Final line search alpha, max atom move = 1 3.86742e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1557 | 2.1557 | 2.1557 | 0.0 | 86.04 Neigh | 0.10205 | 0.10205 | 0.10205 | 0.0 | 4.07 Comm | 0.074617 | 0.074617 | 0.074617 | 0.0 | 2.98 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.03 Other | | 0.1722 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 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 : 531448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531448 -127.46478 -127.46478 -107.49213 33.258547 -22.748928 -332.986 -127.46478 0 531500 -127.46738 -127.46738 1.0297233 -12.751047 9.7309009 6.109316 -127.46738 0 531600 -127.4675 -127.4675 -4.0937045 -4.9813777 -1.566432 -5.7333038 -127.4675 0 531700 -127.46751 -127.46751 0.043291402 -0.27000749 0.22299608 0.17688561 -127.46751 0 531800 -127.46751 -127.46751 -0.0055072953 -0.0055779077 0.0041080013 -0.01505198 -127.46751 0 531900 -127.46751 -127.46751 -0.0046202653 0.0046369537 -0.0080260038 -0.010471746 -127.46751 0 532000 -127.46751 -127.46751 -0.0043217276 0.0066408207 -0.013239599 -0.0063664049 -127.46751 0 532100 -127.46751 -127.46751 -0.00053129622 7.1599277e-05 0.00033994882 -0.0020054368 -127.46751 0 532200 -127.46751 -127.46751 -0.00051997355 -4.0841413e-05 -4.9231384e-05 -0.0014698478 -127.46751 0 532300 -127.46751 -127.46751 1.7775246e-09 1.1955125e-09 2.8640646e-09 1.2729968e-09 -127.46751 0 532349 -127.46751 -127.46751 -1.3229282e-09 -6.7848029e-09 3.5516891e-09 -7.3567078e-10 -127.46751 0 Loop time of 2.78479 on 1 procs for 901 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 = -127.464777544 -127.467509483 -127.467509483 Force two-norm initial, final = 0.708554 1.6022e-11 Force max component initial, final = 0.686586 1.39847e-11 Final line search alpha, max atom move = 1 1.39847e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1904 | 2.1904 | 2.1904 | 0.0 | 78.66 Neigh | 0.19717 | 0.19717 | 0.19717 | 0.0 | 7.08 Comm | 0.12874 | 0.12874 | 0.12874 | 0.0 | 4.62 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.03 Other | | 0.2673 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51719 ave 51719 max 51719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51719 Ave neighs/atom = 445.853 Neighbor list builds = 133 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 : 532349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532349 -127.51783 -127.51783 -129.95027 35.823143 -28.132157 -397.54179 -127.51783 0 532400 -127.52153 -127.52153 10.190194 28.269183 -12.474366 14.775765 -127.52153 0 532500 -127.52177 -127.52177 4.0907666 4.1666943 6.1604789 1.9451266 -127.52177 0 532600 -127.52179 -127.52179 0.4483851 0.38210757 1.2408764 -0.27782869 -127.52179 0 532700 -127.52179 -127.52179 -0.67221502 -0.76280156 -0.77928925 -0.47455425 -127.52179 0 532800 -127.52179 -127.52179 0.042619582 -0.0081919996 0.013642599 0.12240815 -127.52179 0 532900 -127.52179 -127.52179 5.4517748e-05 0.00038648851 -0.00017546921 -4.7466053e-05 -127.52179 0 533000 -127.52179 -127.52179 -4.6002561e-07 -9.1464372e-07 1.9299552e-07 -6.5842863e-07 -127.52179 0 533100 -127.52179 -127.52179 -4.927707e-09 -4.0077515e-09 -7.7987107e-09 -2.9766588e-09 -127.52179 0 533200 -127.52179 -127.52179 2.5018577e-09 1.6599663e-09 3.7198088e-09 2.1257982e-09 -127.52179 0 533213 -127.52179 -127.52179 4.2931269e-10 5.486876e-10 1.6481505e-09 -9.0890003e-10 -127.52179 0 Loop time of 2.74862 on 1 procs for 864 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 = -127.517829852 -127.521789408 -127.521789408 Force two-norm initial, final = 0.845321 4.40785e-12 Force max component initial, final = 0.819441 3.39618e-12 Final line search alpha, max atom move = 1 3.39618e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0606 | 2.0606 | 2.0606 | 0.0 | 74.97 Neigh | 0.26498 | 0.26498 | 0.26498 | 0.0 | 9.64 Comm | 0.093817 | 0.093817 | 0.093817 | 0.0 | 3.41 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.014055 | 0.014055 | 0.014055 | 0.0 | 0.51 Other | | 0.3149 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51763 ave 51763 max 51763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51763 Ave neighs/atom = 446.233 Neighbor list builds = 160 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533213 -127.58001 -127.58001 -147.73778 39.627846 -31.529418 -451.31178 -127.58001 0 533300 -127.5851 -127.5851 1.6504196 5.1607401 2.6466535 -2.8561346 -127.5851 0 533400 -127.58523 -127.58523 -0.61279685 0.12073353 -0.71988115 -1.2392429 -127.58523 0 533500 -127.58523 -127.58523 -0.30177542 -0.88603889 0.020167827 -0.039455189 -127.58523 0 533600 -127.58524 -127.58524 0.22945538 0.123581 0.25314489 0.31164026 -127.58524 0 533700 -127.58524 -127.58524 0.029001773 0.087794513 0.0049220546 -0.0057112478 -127.58524 0 533800 -127.58524 -127.58524 0.0060637804 0.01392722 -0.0060273201 0.010291442 -127.58524 0 533900 -127.58524 -127.58524 0.0017779528 0.003521877 0.0004161608 0.0013958207 -127.58524 0 534000 -127.58524 -127.58524 4.1449236e-07 5.4755119e-07 2.6144557e-07 4.3448034e-07 -127.58524 0 534100 -127.58524 -127.58524 -1.033859e-09 3.853848e-11 -1.0372844e-09 -2.1028311e-09 -127.58524 0 534151 -127.58524 -127.58524 -1.2621996e-09 -1.390479e-09 -5.7524162e-10 -1.8208782e-09 -127.58524 0 Loop time of 2.86712 on 1 procs for 938 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 = -127.580008392 -127.585235494 -127.585235494 Force two-norm initial, final = 0.95957 5.20825e-12 Force max component initial, final = 0.929936 3.75205e-12 Final line search alpha, max atom move = 1 3.75205e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2957 | 2.2957 | 2.2957 | 0.0 | 80.07 Neigh | 0.24117 | 0.24117 | 0.24117 | 0.0 | 8.41 Comm | 0.10478 | 0.10478 | 0.10478 | 0.0 | 3.65 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.03 Other | | 0.2243 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 Neighbor list builds = 109 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534151 -127.64976 -127.64976 -162.88175 38.680694 -34.07118 -493.25476 -127.64976 0 534200 -127.65564 -127.65564 2.0087143 -1.3444201 3.8468478 3.5237152 -127.65564 0 534300 -127.65607 -127.65607 1.2635762 2.1436319 -2.0096738 3.6567706 -127.65607 0 534400 -127.65609 -127.65609 0.20395637 0.74334058 -0.42714957 0.29567811 -127.65609 0 534500 -127.6561 -127.6561 -0.024241352 -0.02541557 0.0095176185 -0.056826104 -127.6561 0 534600 -127.6561 -127.6561 -0.0055331687 -0.03990884 -0.0037180475 0.027027382 -127.6561 0 534700 -127.6561 -127.6561 -0.0025644667 -0.0027603846 -0.00044142251 -0.0044915931 -127.6561 0 534800 -127.6561 -127.6561 0.00021806651 0.00021709533 0.00014721539 0.00028988881 -127.6561 0 534900 -127.6561 -127.6561 -0.00016519567 -0.00017951799 -0.00017551169 -0.00014055733 -127.6561 0 535000 -127.6561 -127.6561 3.986068e-09 2.7173444e-09 1.1736628e-08 -2.4957681e-09 -127.6561 0 535022 -127.6561 -127.6561 1.3909007e-09 -4.7933868e-09 -4.0417092e-09 1.3007798e-08 -127.6561 0 Loop time of 2.68558 on 1 procs for 871 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 = -127.64975763 -127.656095465 -127.656095465 Force two-norm initial, final = 1.04777 3.1403e-11 Force max component initial, final = 1.01594 2.67928e-11 Final line search alpha, max atom move = 1 2.67928e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0742 | 2.0742 | 2.0742 | 0.0 | 77.24 Neigh | 0.22536 | 0.22536 | 0.22536 | 0.0 | 8.39 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 4.28 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.03 Other | | 0.2701 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51836 ave 51836 max 51836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51836 Ave neighs/atom = 446.862 Neighbor list builds = 144 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535022 -127.72387 -127.72387 -166.45837 36.134521 -32.950915 -502.55872 -127.72387 0 535100 -127.73045 -127.73045 -13.140452 -44.157565 31.696297 -26.960088 -127.73045 0 535200 -127.73063 -127.73063 -0.7501475 -1.0468272 -0.79428432 -0.40933094 -127.73063 0 535300 -127.73064 -127.73064 -0.17391596 -0.44130894 0.2893582 -0.36979715 -127.73064 0 535400 -127.73064 -127.73064 0.023328881 1.4649375 -0.76183631 -0.63311454 -127.73064 0 535500 -127.73064 -127.73064 0.0059593981 0.0033005415 0.012383726 0.0021939274 -127.73064 0 535600 -127.73064 -127.73064 -0.0017011088 -0.0023912947 -0.00120492 -0.0015071118 -127.73064 0 535700 -127.73064 -127.73064 0.00027412424 0.00028004318 0.00016667374 0.00037565581 -127.73064 0 535783 -127.73064 -127.73064 -9.1013917e-08 -3.5987867e-06 3.2935607e-06 3.2184203e-08 -127.73064 0 Loop time of 2.44435 on 1 procs for 761 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 = -127.723870587 -127.730640618 -127.730640618 Force two-norm initial, final = 1.06742 1.00505e-08 Force max component initial, final = 1.03464 7.4048e-09 Final line search alpha, max atom move = 1 7.4048e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8772 | 1.8772 | 1.8772 | 0.0 | 76.80 Neigh | 0.26155 | 0.26155 | 0.26155 | 0.0 | 10.70 Comm | 0.070678 | 0.070678 | 0.070678 | 0.0 | 2.89 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.03 Other | | 0.234 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51906 ave 51906 max 51906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51906 Ave neighs/atom = 447.466 Neighbor list builds = 151 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 : 535783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535783 -127.79625 -127.79625 -159.59267 29.581182 -33.432501 -474.9267 -127.79625 0 535800 -127.80143 -127.80143 -24.320402 -11.45372 -38.05031 -23.457176 -127.80143 0 535900 -127.80233 -127.80233 -21.439706 -31.483512 -22.514371 -10.321236 -127.80233 0 536000 -127.80238 -127.80238 0.08884586 0.13299432 0.12941491 0.0041283578 -127.80238 0 536100 -127.80238 -127.80238 -0.58531015 -0.28150996 -1.3993266 -0.07509391 -127.80238 0 536200 -127.80238 -127.80238 -0.10593644 -0.087198961 0.624126 -0.85473635 -127.80238 0 536300 -127.80238 -127.80238 5.2449806e-05 -0.00049105843 0.00039577209 0.00025263576 -127.80238 0 536400 -127.80238 -127.80238 3.1105563e-06 5.8504351e-06 3.9257298e-06 -4.4449581e-07 -127.80238 0 536500 -127.80238 -127.80238 -5.1317038e-09 3.1510015e-08 6.106788e-09 -5.3011914e-08 -127.80238 0 536600 -127.80238 -127.80238 -7.5168325e-09 5.0149186e-09 -1.0322034e-08 -1.7243382e-08 -127.80238 0 536659 -127.80238 -127.80238 -4.2068052e-09 -2.8826094e-09 -5.1801318e-09 -4.5576744e-09 -127.80238 0 Loop time of 2.68885 on 1 procs for 876 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 = -127.796247017 -127.802378577 -127.802378577 Force two-norm initial, final = 1.00873 1.66685e-11 Force max component initial, final = 0.977321 1.06562e-11 Final line search alpha, max atom move = 1 1.06562e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1741 | 2.1741 | 2.1741 | 0.0 | 80.86 Neigh | 0.18181 | 0.18181 | 0.18181 | 0.0 | 6.76 Comm | 0.15079 | 0.15079 | 0.15079 | 0.0 | 5.61 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.03 Other | | 0.181 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51906 ave 51906 max 51906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51906 Ave neighs/atom = 447.466 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 : 536659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536659 -127.85742 -127.85742 -135.88357 15.285982 -25.731062 -397.20562 -127.85742 0 536700 -127.86134 -127.86134 -8.7731109 -3.7870215 26.560505 -49.092816 -127.86134 0 536800 -127.8616 -127.8616 3.4555212 2.547879 2.4164616 5.402223 -127.8616 0 536900 -127.86161 -127.86161 0.29924749 0.38779274 0.65317424 -0.1432245 -127.86161 0 537000 -127.86161 -127.86161 -0.14118282 0.079309458 -0.18030001 -0.32255789 -127.86161 0 537100 -127.86161 -127.86161 0.013250971 -0.0054324244 0.046134841 -0.00094950373 -127.86161 0 537200 -127.86161 -127.86161 0.0097989478 0.019558264 0.0025928153 0.0072457644 -127.86161 0 537300 -127.86161 -127.86161 0.0012749078 -0.0015440095 0.0017700582 0.0035986746 -127.86161 0 537400 -127.86161 -127.86161 0.00018241073 0.00036313926 0.00057059278 -0.00038649985 -127.86161 0 537500 -127.86161 -127.86161 2.0700125e-08 1.0281007e-07 -8.0800473e-08 4.0090773e-08 -127.86161 0 537600 -127.86161 -127.86161 -2.8955496e-09 -5.4239348e-09 -3.7789268e-09 5.1621288e-10 -127.86161 0 537648 -127.86161 -127.86161 1.7168001e-09 3.5512035e-09 5.4171344e-10 1.0574833e-09 -127.86161 0 Loop time of 3.03707 on 1 procs for 989 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 = -127.857419971 -127.861605818 -127.861605818 Force two-norm initial, final = 0.841907 7.92947e-12 Force max component initial, final = 0.81705 7.30148e-12 Final line search alpha, max atom move = 1 7.30148e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2617 | 2.2617 | 2.2617 | 0.0 | 74.47 Neigh | 0.32051 | 0.32051 | 0.32051 | 0.0 | 10.55 Comm | 0.15825 | 0.15825 | 0.15825 | 0.0 | 5.21 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.03 Other | | 0.2953 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537648 -127.89554 -127.89554 -81.750948 3.0231264 -10.353198 -237.92277 -127.89554 0 537700 -127.89699 -127.89699 7.7722438 -14.980216 27.884419 10.412529 -127.89699 0 537800 -127.89704 -127.89704 0.82092578 0.29515991 0.76806797 1.3995495 -127.89704 0 537900 -127.89704 -127.89704 -0.07072116 -0.26410814 0.077521082 -0.02557642 -127.89704 0 538000 -127.89704 -127.89704 -0.0092469183 0.0012201547 -0.0057312233 -0.023229686 -127.89704 0 538100 -127.89704 -127.89704 -0.00018010059 -0.00015604804 -0.00074466043 0.00036040669 -127.89704 0 538200 -127.89704 -127.89704 -0.0003902808 -0.00058495521 -0.00033673538 -0.0002491518 -127.89704 0 538300 -127.89704 -127.89704 -2.3531123e-05 5.4077589e-05 -7.2314736e-05 -5.2356221e-05 -127.89704 0 538345 -127.89704 -127.89704 6.6938034e-06 3.4578111e-06 7.9062549e-06 8.717344e-06 -127.89704 0 Loop time of 2.07536 on 1 procs for 697 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 = -127.895542282 -127.897043107 -127.897043107 Force two-norm initial, final = 0.503875 2.53149e-08 Force max component initial, final = 0.489244 1.79265e-08 Final line search alpha, max atom move = 1 1.79265e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6541 | 1.6541 | 1.6541 | 0.0 | 79.70 Neigh | 0.14162 | 0.14162 | 0.14162 | 0.0 | 6.82 Comm | 0.066873 | 0.066873 | 0.066873 | 0.0 | 3.22 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.03 Other | | 0.2119 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538345 -127.90051 -127.90051 -7.7984143 -11.098993 10.858497 -23.154746 -127.90051 0 538400 -127.90052 -127.90052 0.36729046 -1.5566212 1.5375006 1.120992 -127.90052 0 538500 -127.90052 -127.90052 -0.012839251 0.16594395 -0.03380739 -0.17065431 -127.90052 0 538600 -127.90052 -127.90052 -0.0077216311 0.017088976 -0.09150589 0.051252021 -127.90052 0 538678 -127.90052 -127.90052 0.0011704281 -0.001380365 0.0024789842 0.0024126651 -127.90052 0 Loop time of 0.994561 on 1 procs for 333 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 = -127.900507118 -127.900521558 -127.900521558 Force two-norm initial, final = 0.058551 9.90199e-06 Force max component initial, final = 0.0476044 5.09644e-06 Final line search alpha, max atom move = 1 5.09644e-06 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80375 | 0.80375 | 0.80375 | 0.0 | 80.82 Neigh | 0.068347 | 0.068347 | 0.068347 | 0.0 | 6.87 Comm | 0.02995 | 0.02995 | 0.02995 | 0.0 | 3.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.03 Other | | 0.09212 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 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 : 538678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538678 -127.87075 -127.87075 68.758204 -30.714688 31.795288 205.19401 -127.87075 0 538700 -127.87167 -127.87167 -2.9531226 -2.7727769 -4.3736152 -1.7129757 -127.87167 0 538800 -127.87179 -127.87179 7.0766969 4.8159275 5.9970343 10.417129 -127.87179 0 538900 -127.87179 -127.87179 0.0094173467 -0.11192324 0.074465603 0.065709679 -127.87179 0 539000 -127.87179 -127.87179 -0.22960467 -0.21303099 -0.33113807 -0.14464494 -127.87179 0 539100 -127.87179 -127.87179 -0.34472612 -0.31590104 -0.36834401 -0.34993332 -127.87179 0 539200 -127.87179 -127.87179 -0.0015784402 -0.040708849 0.037457332 -0.0014838033 -127.87179 0 539300 -127.87179 -127.87179 0.00020472308 -0.013145982 0.0025262618 0.011233889 -127.87179 0 539400 -127.87179 -127.87179 -4.6453608e-05 -5.7859602e-05 -5.061479e-05 -3.088643e-05 -127.87179 0 539500 -127.87179 -127.87179 1.580329e-07 -9.7712111e-09 1.5705219e-07 3.2681772e-07 -127.87179 0 539564 -127.87179 -127.87179 4.6265754e-09 6.1958945e-09 2.3740473e-09 5.3097844e-09 -127.87179 0 Loop time of 2.55793 on 1 procs for 886 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 = -127.87075028 -127.87179188 -127.87179188 Force two-norm initial, final = 0.443778 1.93591e-11 Force max component initial, final = 0.421856 1.27412e-11 Final line search alpha, max atom move = 1 1.27412e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0316 | 2.0316 | 2.0316 | 0.0 | 79.42 Neigh | 0.11082 | 0.11082 | 0.11082 | 0.0 | 4.33 Comm | 0.11449 | 0.11449 | 0.11449 | 0.0 | 4.48 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.03 Other | | 0.3 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 539564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539564 -127.81514 -127.81514 132.40735 -46.118832 48.580836 394.76005 -127.81514 0 539600 -127.8185 -127.8185 -6.6862686 -12.87857 -4.8606506 -2.319585 -127.8185 0 539700 -127.81877 -127.81877 0.055943743 -0.59547366 0.97536046 -0.21205557 -127.81877 0 539800 -127.81878 -127.81878 2.3978199 8.5304869 1.3825231 -2.7195502 -127.81878 0 539900 -127.81878 -127.81878 -0.12151308 -0.12650036 -0.0064415377 -0.23159735 -127.81878 0 540000 -127.81878 -127.81878 3.0590008e-05 -0.00041691874 -0.00013869264 0.00064738141 -127.81878 0 540100 -127.81878 -127.81878 3.1853023e-05 5.3371484e-05 3.8131869e-06 3.8374396e-05 -127.81878 0 540200 -127.81878 -127.81878 3.687219e-09 -1.6158288e-08 4.2841748e-09 2.293577e-08 -127.81878 0 540245 -127.81878 -127.81878 1.8539197e-08 2.9086878e-08 1.0167265e-08 1.6363446e-08 -127.81878 0 Loop time of 2.07891 on 1 procs for 681 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 = -127.815142747 -127.818778507 -127.818778507 Force two-norm initial, final = 0.846786 7.20384e-11 Force max component initial, final = 0.811706 5.98344e-11 Final line search alpha, max atom move = 1 5.98344e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.575 | 1.575 | 1.575 | 0.0 | 75.76 Neigh | 0.2661 | 0.2661 | 0.2661 | 0.0 | 12.80 Comm | 0.038574 | 0.038574 | 0.038574 | 0.0 | 1.86 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.03 Other | | 0.1984 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51875 ave 51875 max 51875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51875 Ave neighs/atom = 447.198 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 : 540245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540245 -127.74676 -127.74676 175.11527 -48.70089 58.467046 515.57967 -127.74676 0 540300 -127.75242 -127.75242 15.013602 -37.145197 -48.455389 130.64139 -127.75242 0 540400 -127.75259 -127.75259 -0.022181909 2.5461839 0.21248989 -2.8252195 -127.75259 0 540500 -127.7526 -127.7526 -0.35502682 -0.53108514 -0.11573102 -0.4182643 -127.7526 0 540600 -127.75261 -127.75261 -0.0080527219 0.062132403 -0.11780524 0.031514669 -127.75261 0 540700 -127.75261 -127.75261 0.1608308 -0.0075161743 0.20176081 0.28824778 -127.75261 0 540800 -127.75261 -127.75261 -0.00024476761 -0.00015017448 -0.00021520026 -0.00036892811 -127.75261 0 540900 -127.75261 -127.75261 -7.2819109e-05 -0.00014709204 -6.6517507e-05 -4.8477802e-06 -127.75261 0 541000 -127.75261 -127.75261 1.7111535e-08 2.4196144e-07 1.6133796e-07 -3.5196479e-07 -127.75261 0 541100 -127.75261 -127.75261 3.7250405e-09 6.3900265e-09 -4.5055376e-09 9.2906327e-09 -127.75261 0 541167 -127.75261 -127.75261 2.7217948e-09 3.8065234e-09 1.6010862e-09 2.7577748e-09 -127.75261 0 Loop time of 2.81699 on 1 procs for 922 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 = -127.746760195 -127.752605383 -127.752605383 Force two-norm initial, final = 1.10155 1.0247e-11 Force max component initial, final = 1.06044 7.83332e-12 Final line search alpha, max atom move = 1 7.83332e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2683 | 2.2683 | 2.2683 | 0.0 | 80.52 Neigh | 0.24233 | 0.24233 | 0.24233 | 0.0 | 8.60 Comm | 0.067849 | 0.067849 | 0.067849 | 0.0 | 2.41 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.04 Other | | 0.2373 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51771 ave 51771 max 51771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51771 Ave neighs/atom = 446.302 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541167 -127.67638 -127.67638 184.17201 -58.283395 57.966219 552.8332 -127.67638 0 541200 -127.68243 -127.68243 -13.738664 -30.504391 2.2611647 -12.972765 -127.68243 0 541300 -127.68296 -127.68296 -3.1118507 0.33192582 -2.9435819 -6.723896 -127.68296 0 541400 -127.68297 -127.68297 -0.43802182 -0.43461637 -0.39985823 -0.47959086 -127.68297 0 541500 -127.68297 -127.68297 -0.36800777 -0.56112798 -0.10385491 -0.43904041 -127.68297 0 541600 -127.68297 -127.68297 -0.092129251 -0.15173264 -0.073241446 -0.051413662 -127.68297 0 541700 -127.68297 -127.68297 0.003343094 0.005216979 0.0050711375 -0.00025883443 -127.68297 0 541800 -127.68297 -127.68297 0.00066082839 -0.0013122649 0.005244655 -0.0019499049 -127.68297 0 541807 -127.68297 -127.68297 -0.0033226204 -0.0033120022 -0.004261648 -0.0023942109 -127.68297 0 Loop time of 2.00874 on 1 procs for 640 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 = -127.67638257 -127.682968634 -127.682968634 Force two-norm initial, final = 1.18135 1.28064e-05 Force max component initial, final = 1.13749 8.77159e-06 Final line search alpha, max atom move = 1 8.77159e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.522 | 1.522 | 1.522 | 0.0 | 75.77 Neigh | 0.18403 | 0.18403 | 0.18403 | 0.0 | 9.16 Comm | 0.10366 | 0.10366 | 0.10366 | 0.0 | 5.16 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.03 Other | | 0.1983 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 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 : 541807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541807 -127.61041 -127.61041 179.35216 -55.723503 53.885349 539.89463 -127.61041 0 541900 -127.61649 -127.61649 -5.8065066 -17.808768 2.9311119 -2.5418638 -127.61649 0 542000 -127.61657 -127.61657 -0.69991635 -0.15191172 -0.53879169 -1.4090456 -127.61657 0 542100 -127.61657 -127.61657 0.38824207 -0.52543608 -0.40141716 2.0915795 -127.61657 0 542200 -127.61657 -127.61657 0.11763053 0.18522184 0.01693837 0.15073137 -127.61657 0 542300 -127.61657 -127.61657 0.015312649 -0.019940046 0.064640453 0.0012375395 -127.61657 0 542308 -127.61657 -127.61657 -0.0062455504 -0.010239153 -0.0018897338 -0.0066077644 -127.61657 0 Loop time of 1.56929 on 1 procs for 501 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 = -127.610407809 -127.61656711 -127.61656711 Force two-norm initial, final = 1.15235 2.76788e-05 Force max component initial, final = 1.11132 2.10871e-05 Final line search alpha, max atom move = 1 2.10871e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1147 | 1.1147 | 1.1147 | 0.0 | 71.03 Neigh | 0.23541 | 0.23541 | 0.23541 | 0.0 | 15.00 Comm | 0.074438 | 0.074438 | 0.074438 | 0.0 | 4.74 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.03 Other | | 0.1441 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 446.655 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 : 542308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542308 -127.55231 -127.55231 159.90295 -52.964131 47.180802 485.49218 -127.55231 0 542400 -127.55723 -127.55723 -21.384488 -0.16986727 -38.708555 -25.275041 -127.55723 0 542500 -127.5573 -127.5573 0.53311112 0.58300036 0.56499094 0.45134205 -127.5573 0 542600 -127.5573 -127.5573 0.44044235 0.63190818 0.13764322 0.55177564 -127.5573 0 542700 -127.5573 -127.5573 0.033723565 0.27021269 -0.44604318 0.27700119 -127.5573 0 542800 -127.5573 -127.5573 0.002352672 0.0018053502 0.0029638475 0.0022888182 -127.5573 0 542900 -127.5573 -127.5573 6.3939476e-05 -0.00016761961 0.00062462014 -0.00026518211 -127.5573 0 543000 -127.5573 -127.5573 3.6564975e-07 8.474401e-07 1.0712148e-06 -8.217056e-07 -127.5573 0 543100 -127.5573 -127.5573 7.2406181e-09 7.5177856e-09 -7.9562796e-11 1.4283631e-08 -127.5573 0 543150 -127.5573 -127.5573 -2.2498429e-09 -2.5826942e-09 -4.7490412e-10 -3.6919303e-09 -127.5573 0 Loop time of 2.58605 on 1 procs for 842 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 = -127.552311977 -127.557298885 -127.557298885 Force two-norm initial, final = 1.03669 9.69749e-12 Force max component initial, final = 0.999751 7.6024e-12 Final line search alpha, max atom move = 1 7.6024e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9838 | 1.9838 | 1.9838 | 0.0 | 76.71 Neigh | 0.23782 | 0.23782 | 0.23782 | 0.0 | 9.20 Comm | 0.080403 | 0.080403 | 0.080403 | 0.0 | 3.11 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.03 Other | | 0.283 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51749 ave 51749 max 51749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51749 Ave neighs/atom = 446.112 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 : 543150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543150 -127.50339 -127.50339 136.1637 -45.638225 38.954045 415.17528 -127.50339 0 543200 -127.50681 -127.50681 2.080977 3.8646855 4.9542142 -2.5759688 -127.50681 0 543300 -127.50702 -127.50702 4.9088871 2.6945961 13.294161 -1.2620963 -127.50702 0 543400 -127.50704 -127.50704 0.20916722 0.61762912 -0.052429346 0.062301869 -127.50704 0 543500 -127.50704 -127.50704 -0.0022845992 -0.041139116 0.040716801 -0.006431483 -127.50704 0 543600 -127.50704 -127.50704 -0.02642317 -0.029085362 -0.0089495541 -0.041234595 -127.50704 0 543700 -127.50704 -127.50704 -0.064913287 -0.050077372 -0.080617297 -0.064045191 -127.50704 0 543800 -127.50704 -127.50704 -0.0285118 -0.033166732 -0.020247665 -0.032121003 -127.50704 0 543900 -127.50704 -127.50704 -7.443607e-05 0.00014838722 6.2175343e-05 -0.00043387077 -127.50704 0 544000 -127.50704 -127.50704 -1.8206012e-06 -2.0808591e-05 2.4979272e-05 -9.6324847e-06 -127.50704 0 544100 -127.50704 -127.50704 -2.1657157e-06 -4.024456e-06 -5.1879178e-06 2.7152265e-06 -127.50704 0 544172 -127.50704 -127.50704 7.8678126e-08 7.1888881e-08 9.9488529e-08 6.4656969e-08 -127.50704 0 Loop time of 3.01714 on 1 procs for 1022 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 = -127.50338623 -127.50703736 -127.50703736 Force two-norm initial, final = 0.88618 2.94021e-10 Force max component initial, final = 0.855273 2.0501e-10 Final line search alpha, max atom move = 1 2.0501e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4122 | 2.4122 | 2.4122 | 0.0 | 79.95 Neigh | 0.1936 | 0.1936 | 0.1936 | 0.0 | 6.42 Comm | 0.16543 | 0.16543 | 0.16543 | 0.0 | 5.48 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.03 Other | | 0.2447 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51701 ave 51701 max 51701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51701 Ave neighs/atom = 445.698 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 : 544172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544172 -127.46425 -127.46425 109.27345 -37.574553 31.032999 334.36191 -127.46425 0 544200 -127.46647 -127.46647 2.3932467 1.9296069 -5.5007431 10.750876 -127.46647 0 544300 -127.46664 -127.46664 -0.77606325 -0.65998792 0.18945121 -1.857653 -127.46664 0 544400 -127.46664 -127.46664 -0.43568433 -0.7733008 -0.03759078 -0.49616142 -127.46664 0 544500 -127.46664 -127.46664 -0.30420883 -0.31876884 -0.086639527 -0.50721814 -127.46664 0 544600 -127.46664 -127.46664 -0.049042743 -0.35650373 0.26426935 -0.054893842 -127.46664 0 544700 -127.46664 -127.46664 -0.15210602 -0.085672149 -0.41158045 0.040934548 -127.46664 0 544800 -127.46664 -127.46664 -0.047253861 0.056693581 -0.10127988 -0.097175287 -127.46664 0 544900 -127.46664 -127.46664 -0.36161891 -0.47600408 -0.53969226 -0.0691604 -127.46664 0 545000 -127.46664 -127.46664 0.042140119 0.020270009 -0.049456502 0.15560685 -127.46664 0 545100 -127.46664 -127.46664 0.0027180563 -0.0012342209 0.0072159177 0.0021724721 -127.46664 0 545200 -127.46664 -127.46664 -0.0012359724 -0.00073787193 -0.00053311563 -0.0024369296 -127.46664 0 545213 -127.46664 -127.46664 -0.0047069167 -0.0055846006 0.00075423478 -0.0092903842 -127.46664 0 Loop time of 3.09443 on 1 procs for 1041 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 = -127.464249401 -127.466639377 -127.466639377 Force two-norm initial, final = 0.713778 2.26429e-05 Force max component initial, final = 0.689023 1.91446e-05 Final line search alpha, max atom move = 1 1.91446e-05 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5056 | 2.5056 | 2.5056 | 0.0 | 80.97 Neigh | 0.14416 | 0.14416 | 0.14416 | 0.0 | 4.66 Comm | 0.068258 | 0.068258 | 0.068258 | 0.0 | 2.21 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.013255 | 0.013255 | 0.013255 | 0.0 | 0.43 Other | | 0.3629 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 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 : 545213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545213 -127.43497 -127.43497 83.162312 -29.364825 23.40507 255.44669 -127.43497 0 545300 -127.43633 -127.43633 -4.229797 -2.1177721 -17.825797 7.2541779 -127.43633 0 545400 -127.43635 -127.43635 0.33332525 0.25951702 0.54086368 0.19959505 -127.43635 0 545500 -127.43635 -127.43635 0.12861614 -0.011282916 0.17862622 0.21850511 -127.43635 0 545600 -127.43635 -127.43635 0.07139971 -0.01189163 -0.024148841 0.2502396 -127.43635 0 545700 -127.43635 -127.43635 0.018859024 -0.027124533 0.070906897 0.012794707 -127.43635 0 545800 -127.43635 -127.43635 0.0019458323 -0.0016738857 0.0074100305 0.00010135217 -127.43635 0 545900 -127.43635 -127.43635 0.0080228529 0.011602867 0.013602565 -0.0011368732 -127.43635 0 546000 -127.43635 -127.43635 -5.3780638e-08 3.8365863e-07 4.29577e-07 -9.7457754e-07 -127.43635 0 546100 -127.43635 -127.43635 -6.3592204e-08 -2.4519012e-08 -4.0108041e-08 -1.2614956e-07 -127.43635 0 546117 -127.43635 -127.43635 3.7234723e-09 4.3215701e-09 5.6067534e-09 1.2420935e-09 -127.43635 0 Loop time of 2.72977 on 1 procs for 904 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 = -127.43497468 -127.43634553 -127.43634553 Force two-norm initial, final = 0.544896 2.41249e-11 Force max component initial, final = 0.526546 1.15593e-11 Final line search alpha, max atom move = 1 1.15593e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3001 | 2.3001 | 2.3001 | 0.0 | 84.26 Neigh | 0.15106 | 0.15106 | 0.15106 | 0.0 | 5.53 Comm | 0.075 | 0.075 | 0.075 | 0.0 | 2.75 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.011167 | 0.011167 | 0.011167 | 0.0 | 0.41 Other | | 0.1923 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 Neighbor list builds = 72 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 : 546117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546117 -127.41559 -127.41559 53.616436 -22.009747 15.541553 167.3175 -127.41559 0 546200 -127.41619 -127.41619 -3.5980675 4.398272 -12.704887 -2.4875878 -127.41619 0 546300 -127.4162 -127.4162 0.32039823 0.059156779 0.39080205 0.51123587 -127.4162 0 546400 -127.4162 -127.4162 0.12366657 0.014659736 0.17917271 0.17716725 -127.4162 0 546500 -127.4162 -127.4162 0.10648573 0.35607871 0.27229304 -0.30891455 -127.4162 0 546600 -127.4162 -127.4162 0.022928473 0.031761463 -0.040279022 0.077302979 -127.4162 0 546700 -127.4162 -127.4162 0.021769066 -1.813263e-05 0.032574038 0.032751293 -127.4162 0 546800 -127.4162 -127.4162 0.00070618138 -0.000952551 -0.00031812067 0.0033892158 -127.4162 0 546900 -127.4162 -127.4162 -7.882455e-06 -3.2638166e-06 -1.1387725e-05 -8.9958232e-06 -127.4162 0 547000 -127.4162 -127.4162 -3.7017678e-09 -5.7015164e-09 -4.9597909e-09 -4.439961e-10 -127.4162 0 547058 -127.4162 -127.4162 3.6599756e-09 -1.5449792e-09 1.6195819e-08 -3.6709125e-09 -127.4162 0 Loop time of 2.729 on 1 procs for 941 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 = -127.415593407 -127.416199894 -127.416199894 Force two-norm initial, final = 0.357789 3.45381e-11 Force max component initial, final = 0.344961 3.33954e-11 Final line search alpha, max atom move = 1 3.33954e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2487 | 2.2487 | 2.2487 | 0.0 | 82.40 Neigh | 0.1754 | 0.1754 | 0.1754 | 0.0 | 6.43 Comm | 0.10941 | 0.10941 | 0.10941 | 0.0 | 4.01 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.03 Other | | 0.1944 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547058 -127.40594 -127.40594 27.692842 -7.7990327 7.500277 83.37728 -127.40594 0 547100 -127.40609 -127.40609 1.6004214 1.1404281 1.699155 1.9616811 -127.40609 0 547200 -127.4061 -127.4061 0.04962826 0.050854361 0.12221143 -0.024181009 -127.4061 0 547300 -127.4061 -127.4061 0.011082862 -0.0028159375 0.022098303 0.01396622 -127.4061 0 547400 -127.4061 -127.4061 0.00021255945 0.0021247121 -0.00083821989 -0.00064881385 -127.4061 0 547500 -127.4061 -127.4061 1.5549977e-08 3.8813685e-06 5.2105433e-06 -9.0452618e-06 -127.4061 0 547600 -127.4061 -127.4061 -1.2246652e-09 1.5528423e-09 -5.1407173e-09 -8.612068e-11 -127.4061 0 547667 -127.4061 -127.4061 7.7269767e-09 9.0755761e-09 6.8079418e-09 7.2974122e-09 -127.4061 0 Loop time of 1.73351 on 1 procs for 609 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 = -127.405942011 -127.406095934 -127.406095934 Force two-norm initial, final = 0.177562 2.8095e-11 Force max component initial, final = 0.171924 1.87153e-11 Final line search alpha, max atom move = 1 1.87153e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4387 | 1.4387 | 1.4387 | 0.0 | 82.99 Neigh | 0.090877 | 0.090877 | 0.090877 | 0.0 | 5.24 Comm | 0.067085 | 0.067085 | 0.067085 | 0.0 | 3.87 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.04 Other | | 0.1361 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51693 ave 51693 max 51693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51693 Ave neighs/atom = 445.629 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 : 547667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547667 -127.40598 -127.40598 -0.07265767 -0.80474568 0.75371329 -0.16694062 -127.40598 0 547700 -127.40598 -127.40598 -0.00083980224 -0.0069602284 -0.0013624357 0.0058032573 -127.40598 0 547800 -127.40598 -127.40598 -0.00030370859 -0.00045109548 -9.2951491e-05 -0.0003670788 -127.40598 0 547900 -127.40598 -127.40598 -2.0207322e-06 -2.858738e-06 -1.3699159e-06 -1.8335426e-06 -127.40598 0 548000 -127.40598 -127.40598 -3.3991486e-09 3.0533533e-09 -4.8831517e-09 -8.3676473e-09 -127.40598 0 548021 -127.40598 -127.40598 1.3264839e-08 1.8343773e-08 5.6133173e-09 1.5837426e-08 -127.40598 0 Loop time of 0.999287 on 1 procs for 354 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 = -127.405980102 -127.405980137 -127.405980137 Force two-norm initial, final = 0.00239399 5.16654e-11 Force max component initial, final = 0.00165951 3.78277e-11 Final line search alpha, max atom move = 1 3.78277e-11 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83238 | 0.83238 | 0.83238 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029517 | 0.029517 | 0.029517 | 0.0 | 2.95 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.04 Other | | 0.1369 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51701 ave 51701 max 51701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51701 Ave neighs/atom = 445.698 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548021 -127.41572 -127.41572 -24.157754 11.570621 -6.8284959 -77.215387 -127.41572 0 548100 -127.41586 -127.41586 -1.4557219 0.024354213 -0.06347356 -4.3280464 -127.41586 0 548200 -127.41586 -127.41586 -0.002814399 0.078992653 0.096675546 -0.1841114 -127.41586 0 548300 -127.41586 -127.41586 -0.072566827 -0.07411467 0.0044466468 -0.14803246 -127.41586 0 548400 -127.41586 -127.41586 -0.004791395 0.010006988 -0.026908019 0.0025268458 -127.41586 0 548500 -127.41586 -127.41586 -0.012048949 -0.0071012042 -0.015847168 -0.013198474 -127.41586 0 548600 -127.41586 -127.41586 -0.00045425246 -0.00053489413 -0.00038621658 -0.00044164667 -127.41586 0 548700 -127.41586 -127.41586 -0.0003213403 -0.0005503601 -0.00027096965 -0.00014269115 -127.41586 0 548788 -127.41586 -127.41586 -5.8477227e-08 -5.4464983e-08 -9.9346957e-08 -2.1619741e-08 -127.41586 0 Loop time of 2.24603 on 1 procs for 767 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 = -127.415723256 -127.41586148 -127.41586148 Force two-norm initial, final = 0.165536 4.57806e-10 Force max component initial, final = 0.15923 2.04856e-10 Final line search alpha, max atom move = 1 2.04856e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9169 | 1.9169 | 1.9169 | 0.0 | 85.35 Neigh | 0.037306 | 0.037306 | 0.037306 | 0.0 | 1.66 Comm | 0.077083 | 0.077083 | 0.077083 | 0.0 | 3.43 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.03 Other | | 0.2138 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 548788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548788 -127.43521 -127.43521 -51.058903 18.986404 -15.346126 -156.81699 -127.43521 0 548800 -127.43567 -127.43567 4.6269118 15.434437 0.30688118 -1.8605828 -127.43567 0 548900 -127.43577 -127.43577 0.42693581 0.53121786 0.42906295 0.32052663 -127.43577 0 549000 -127.43577 -127.43577 0.035615675 -0.12591313 0.34171874 -0.10895859 -127.43577 0 549100 -127.43577 -127.43577 0.028976721 -0.025381485 -0.25274447 0.36505612 -127.43577 0 549200 -127.43578 -127.43578 -0.13602756 -0.12248867 -0.34608372 0.060489698 -127.43578 0 549300 -127.43578 -127.43578 -0.076301318 -0.18207622 -0.065814149 0.01898641 -127.43578 0 549400 -127.43578 -127.43578 -0.035370689 -0.0019925368 -0.077888757 -0.026230773 -127.43578 0 549500 -127.43578 -127.43578 0.0015586022 0.0011646499 0.0014301659 0.0020809908 -127.43578 0 549541 -127.43578 -127.43578 -6.4410505e-05 -7.238728e-05 -6.9733356e-05 -5.1110879e-05 -127.43578 0 Loop time of 2.23388 on 1 procs for 753 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 = -127.435208004 -127.435775062 -127.435775062 Force two-norm initial, final = 0.334975 3.81638e-07 Force max component initial, final = 0.323359 1.4924e-07 Final line search alpha, max atom move = 1 1.4924e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8275 | 1.8275 | 1.8275 | 0.0 | 81.81 Neigh | 0.17841 | 0.17841 | 0.17841 | 0.0 | 7.99 Comm | 0.067089 | 0.067089 | 0.067089 | 0.0 | 3.00 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.03 Other | | 0.16 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51697 ave 51697 max 51697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51697 Ave neighs/atom = 445.664 Neighbor list builds = 94 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549541 -127.46451 -127.46451 -74.197314 26.51662 -20.411898 -228.69666 -127.46451 0 549600 -127.46573 -127.46573 -2.2744613 -3.0020504 0.087900968 -3.9092345 -127.46573 0 549700 -127.46577 -127.46577 0.35171562 -0.056016641 1.9114972 -0.80033368 -127.46577 0 549800 -127.46577 -127.46577 -0.011747918 -0.01556735 0.014943841 -0.034620245 -127.46577 0 549900 -127.46577 -127.46577 0.081404786 0.082053355 0.071726798 0.090434203 -127.46577 0 550000 -127.46577 -127.46577 -0.001218597 -0.0012107815 -0.0014426817 -0.0010023279 -127.46577 0 550100 -127.46577 -127.46577 1.459354e-06 1.7314137e-06 2.0264923e-06 6.2015604e-07 -127.46577 0 550200 -127.46577 -127.46577 -1.5316849e-07 -1.3505824e-07 -1.639308e-07 -1.6051643e-07 -127.46577 0 550294 -127.46577 -127.46577 2.1682339e-09 3.1506762e-09 -6.0279853e-12 3.3600535e-09 -127.46577 0 Loop time of 2.26065 on 1 procs for 753 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 = -127.464512764 -127.465774037 -127.465774037 Force two-norm initial, final = 0.488178 1.21548e-11 Force max component initial, final = 0.47151 6.92755e-12 Final line search alpha, max atom move = 1 6.92755e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9271 | 1.9271 | 1.9271 | 0.0 | 85.25 Neigh | 0.11562 | 0.11562 | 0.11562 | 0.0 | 5.11 Comm | 0.058467 | 0.058467 | 0.058467 | 0.0 | 2.59 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.03 Other | | 0.1585 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 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 : 550294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550294 -127.50369 -127.50369 -97.884173 32.666447 -27.248054 -299.07091 -127.50369 0 550300 -127.50516 -127.50516 9.3200851 11.450489 8.0215126 8.4882542 -127.50516 0 550400 -127.50587 -127.50587 -4.3753094 -12.380341 -4.5349311 3.7893438 -127.50587 0 550500 -127.50588 -127.50588 -0.054112947 0.11849062 -0.11843203 -0.16239743 -127.50588 0 550600 -127.50588 -127.50588 -0.13969279 -0.21174938 -0.22434891 0.017019907 -127.50588 0 550700 -127.50588 -127.50588 -0.012277435 -0.010379532 -0.0067929014 -0.019659871 -127.50588 0 550800 -127.50588 -127.50588 -0.00031209421 -0.00059471523 -0.00057425082 0.00023268343 -127.50588 0 550900 -127.50588 -127.50588 -9.8418754e-06 -9.4765055e-05 -3.1940366e-05 9.7179795e-05 -127.50588 0 551000 -127.50588 -127.50588 -4.6966479e-06 -4.9818364e-06 -4.2860571e-06 -4.8220502e-06 -127.50588 0 551091 -127.50588 -127.50588 -1.7654724e-08 -3.0811409e-08 -5.5694483e-09 -1.6583314e-08 -127.50588 0 Loop time of 2.42876 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 = -127.503689276 -127.505878457 -127.505878457 Force two-norm initial, final = 0.638078 7.6635e-11 Force max component initial, final = 0.616473 6.34919e-11 Final line search alpha, max atom move = 1 6.34919e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8547 | 1.8547 | 1.8547 | 0.0 | 76.36 Neigh | 0.16391 | 0.16391 | 0.16391 | 0.0 | 6.75 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 4.13 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.016911 | 0.016911 | 0.016911 | 0.0 | 0.70 Other | | 0.2928 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51776 ave 51776 max 51776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51776 Ave neighs/atom = 446.345 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 : 551091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551091 -127.55259 -127.55259 -118.49933 40.761756 -33.048417 -363.21134 -127.55259 0 551100 -127.55508 -127.55508 102.71268 -55.069173 212.97813 150.2291 -127.55508 0 551200 -127.55587 -127.55587 -0.32841173 3.4373949 2.9087375 -7.3313675 -127.55587 0 551300 -127.5559 -127.5559 0.34939579 1.0538954 -0.1272894 0.12158139 -127.5559 0 551400 -127.5559 -127.5559 -0.089788358 0.073515502 0.059887936 -0.40276851 -127.5559 0 551500 -127.5559 -127.5559 0.015459892 0.090939637 -0.023044126 -0.021515837 -127.5559 0 551600 -127.5559 -127.5559 -0.00010914204 -0.00012573504 -9.8121759e-05 -0.00010356932 -127.5559 0 551700 -127.5559 -127.5559 -4.7241137e-05 9.8974542e-06 -2.6869634e-05 -0.00012475123 -127.5559 0 551800 -127.5559 -127.5559 6.921377e-08 -2.2611429e-07 9.5417443e-07 -5.2041883e-07 -127.5559 0 551893 -127.5559 -127.5559 -1.2866861e-09 -2.2546152e-09 1.0764039e-09 -2.681847e-09 -127.5559 0 Loop time of 2.43722 on 1 procs for 802 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 = -127.552594866 -127.555895974 -127.555895974 Force two-norm initial, final = 0.775213 1.17037e-11 Force max component initial, final = 0.748481 5.52666e-12 Final line search alpha, max atom move = 1 5.52666e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8558 | 1.8558 | 1.8558 | 0.0 | 76.14 Neigh | 0.15913 | 0.15913 | 0.15913 | 0.0 | 6.53 Comm | 0.12029 | 0.12029 | 0.12029 | 0.0 | 4.94 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.03 Other | | 0.301 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51822 ave 51822 max 51822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51822 Ave neighs/atom = 446.741 Neighbor list builds = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551893 -127.61048 -127.61048 -136.26715 45.06131 -37.957088 -415.90566 -127.61048 0 551900 -127.61357 -127.61357 93.984831 -20.522739 211.92447 90.552758 -127.61357 0 552000 -127.6149 -127.6149 -5.2577903 -6.7449234 -4.4660927 -4.5623546 -127.6149 0 552100 -127.61494 -127.61494 -0.061548395 0.13652553 -0.39058702 0.069416302 -127.61494 0 552200 -127.61494 -127.61494 -0.030406502 0.35521604 -0.18593052 -0.26050503 -127.61494 0 552300 -127.61494 -127.61494 0.039116184 0.033447112 0.16064411 -0.076742673 -127.61494 0 552400 -127.61494 -127.61494 -0.013177984 -0.012102899 -0.019177012 -0.0082540403 -127.61494 0 552500 -127.61494 -127.61494 7.1151808e-05 -0.0014765092 0.0028864563 -0.0011964917 -127.61494 0 552600 -127.61494 -127.61494 -0.00022223838 -0.00021885079 -0.00022299245 -0.0002248719 -127.61494 0 552700 -127.61494 -127.61494 -3.0452361e-08 -2.3191247e-07 1.4794134e-07 -7.3859596e-09 -127.61494 0 552800 -127.61494 -127.61494 5.4132114e-09 6.3820768e-09 -4.4341827e-09 1.429174e-08 -127.61494 0 552803 -127.61494 -127.61494 1.3063385e-09 2.0404994e-09 6.4709034e-10 1.2314258e-09 -127.61494 0 Loop time of 2.73653 on 1 procs for 910 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 = -127.610482027 -127.614935653 -127.614935653 Force two-norm initial, final = 0.887638 7.26172e-12 Force max component initial, final = 0.856787 4.20164e-12 Final line search alpha, max atom move = 1 4.20164e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.243 | 2.243 | 2.243 | 0.0 | 81.97 Neigh | 0.16476 | 0.16476 | 0.16476 | 0.0 | 6.02 Comm | 0.094909 | 0.094909 | 0.094909 | 0.0 | 3.47 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.03 Other | | 0.2327 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 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 : 552803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552803 -127.67568 -127.67568 -151.14975 47.233456 -41.43499 -459.24771 -127.67568 0 552900 -127.68109 -127.68109 3.7974075 3.3611828 1.2038808 6.8271589 -127.68109 0 553000 -127.68114 -127.68114 0.086699421 0.011908583 0.118767 0.12942268 -127.68114 0 553100 -127.68114 -127.68114 -0.67368995 -0.95324016 -0.60732267 -0.46050703 -127.68114 0 553200 -127.68114 -127.68114 0.083783549 0.0049060265 -0.0021789807 0.2486236 -127.68114 0 553300 -127.68114 -127.68114 -0.0056499978 -0.0051065268 -0.009180347 -0.0026631194 -127.68114 0 553400 -127.68114 -127.68114 9.6182239e-05 -0.00044851988 0.0018130274 -0.0010759608 -127.68114 0 553500 -127.68114 -127.68114 3.0462493e-06 -2.8990134e-06 2.247936e-05 -1.0441598e-05 -127.68114 0 553600 -127.68114 -127.68114 4.9901933e-08 8.4715595e-08 1.6727144e-08 4.8263061e-08 -127.68114 0 553602 -127.68114 -127.68114 5.8126497e-10 -7.9439894e-09 -2.4567577e-09 1.2144542e-08 -127.68114 0 Loop time of 2.4433 on 1 procs for 799 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 = -127.67567877 -127.681139506 -127.681139506 Force two-norm initial, final = 0.979184 3.78025e-11 Force max component initial, final = 0.945719 2.50102e-11 Final line search alpha, max atom move = 1 2.50102e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8839 | 1.8839 | 1.8839 | 0.0 | 77.10 Neigh | 0.16679 | 0.16679 | 0.16679 | 0.0 | 6.83 Comm | 0.094081 | 0.094081 | 0.094081 | 0.0 | 3.85 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.03 Other | | 0.2976 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51852 ave 51852 max 51852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51852 Ave neighs/atom = 447 Neighbor list builds = 140 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 : 553602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553602 -127.74485 -127.74485 -158.65794 45.496335 -49.175732 -472.29443 -127.74485 0 553700 -127.75067 -127.75067 -4.5605698 -4.6455017 -8.0501709 -0.98603672 -127.75067 0 553800 -127.75074 -127.75074 0.60213116 1.0279894 -1.5038403 2.2822444 -127.75074 0 553900 -127.75074 -127.75074 -0.8127882 0.23795279 -1.3852753 -1.2910421 -127.75074 0 554000 -127.75074 -127.75074 -0.060748101 -0.10286402 -0.046658307 -0.032721975 -127.75074 0 554100 -127.75074 -127.75074 -0.0001819979 -0.0006086173 -0.00047706725 0.00053969085 -127.75074 0 554200 -127.75074 -127.75074 -4.2147835e-08 0.00017595408 -0.00023684635 6.0765829e-05 -127.75074 0 554300 -127.75074 -127.75074 1.5923193e-05 6.1628449e-05 -2.0647838e-05 6.7889693e-06 -127.75074 0 554400 -127.75074 -127.75074 -2.8554518e-08 8.0423099e-08 -4.7267116e-08 -1.1881954e-07 -127.75074 0 554442 -127.75074 -127.75074 -2.4466826e-08 -4.517405e-08 -2.8787371e-08 5.6094423e-10 -127.75074 0 Loop time of 2.57714 on 1 procs for 840 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 = -127.744845256 -127.750743627 -127.750743627 Force two-norm initial, final = 1.00787 1.10381e-10 Force max component initial, final = 0.972192 9.29381e-11 Final line search alpha, max atom move = 1 9.29381e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9356 | 1.9356 | 1.9356 | 0.0 | 75.11 Neigh | 0.28177 | 0.28177 | 0.28177 | 0.0 | 10.93 Comm | 0.14375 | 0.14375 | 0.14375 | 0.0 | 5.58 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.03 Other | | 0.2149 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 554442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554442 -127.81188 -127.81188 -150.51796 42.883404 -51.074075 -443.36321 -127.81188 0 554500 -127.81702 -127.81702 0.0062150025 11.030157 -17.120241 6.1087296 -127.81702 0 554600 -127.81716 -127.81716 -0.18194686 -0.15685247 -0.24782221 -0.14116591 -127.81716 0 554700 -127.81717 -127.81717 -0.18323142 -0.14408309 -0.21088693 -0.19472423 -127.81717 0 554800 -127.81717 -127.81717 -0.20231267 -0.043321305 -0.25996149 -0.30365523 -127.81717 0 554900 -127.81717 -127.81717 0.016345466 -0.024263975 0.037578583 0.035721791 -127.81717 0 555000 -127.81717 -127.81717 -0.0037373075 -0.0024072344 0.0022932645 -0.011097953 -127.81717 0 555100 -127.81717 -127.81717 -0.00049044437 -0.00016251293 -0.00065069081 -0.00065812937 -127.81717 0 555200 -127.81717 -127.81717 -3.7845518e-08 3.4292623e-08 -9.4931008e-08 -5.289817e-08 -127.81717 0 555275 -127.81717 -127.81717 -2.2613813e-08 -2.7016831e-08 -1.3766393e-08 -2.7058215e-08 -127.81717 0 Loop time of 2.53328 on 1 procs for 833 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 = -127.811880396 -127.81716545 -127.81716545 Force two-norm initial, final = 0.947572 8.43144e-11 Force max component initial, final = 0.912262 5.56786e-11 Final line search alpha, max atom move = 1 5.56786e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9836 | 1.9836 | 1.9836 | 0.0 | 78.30 Neigh | 0.18628 | 0.18628 | 0.18628 | 0.0 | 7.35 Comm | 0.11915 | 0.11915 | 0.11915 | 0.0 | 4.70 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.03 Other | | 0.2432 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 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 : 555275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555275 -127.86731 -127.86731 -122.34089 36.57974 -43.672863 -359.92955 -127.86731 0 555300 -127.87029 -127.87029 1.2521086 19.063158 -34.139729 18.832897 -127.87029 0 555400 -127.87074 -127.87074 -1.082877 6.0202312 -2.9888045 -6.2800578 -127.87074 0 555500 -127.87076 -127.87076 1.3972445 -0.29716791 2.2565837 2.2323178 -127.87076 0 555600 -127.87076 -127.87076 -0.32625739 -0.71765523 -0.030538961 -0.23057798 -127.87076 0 555700 -127.87076 -127.87076 -0.029574795 -0.12522659 0.057265909 -0.020763706 -127.87076 0 555800 -127.87076 -127.87076 -0.03854156 0.076592991 -0.1107703 -0.081447374 -127.87076 0 555900 -127.87076 -127.87076 0.057855607 0.031821602 0.077338999 0.06440622 -127.87076 0 556000 -127.87076 -127.87076 -0.011372016 -0.041897756 -0.073548434 0.081330142 -127.87076 0 556100 -127.87076 -127.87076 0.0074588969 0.0052274121 0.0092568971 0.0078923816 -127.87076 0 556200 -127.87076 -127.87076 1.8104955e-05 -3.5056678e-05 -2.3267735e-06 9.1698316e-05 -127.87076 0 556300 -127.87076 -127.87076 -5.1568843e-05 -7.4760876e-05 -8.7191958e-05 7.2463064e-06 -127.87076 0 556400 -127.87076 -127.87076 5.2374068e-09 3.660021e-08 1.6927558e-06 -1.7136438e-06 -127.87076 0 556438 -127.87076 -127.87076 -3.9475912e-09 -2.4220793e-08 3.906181e-08 -2.668379e-08 -127.87076 0 Loop time of 3.50073 on 1 procs for 1163 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 = -127.867312907 -127.870757939 -127.870757939 Force two-norm initial, final = 0.770019 1.10091e-10 Force max component initial, final = 0.740308 8.0325e-11 Final line search alpha, max atom move = 1 8.0325e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7252 | 2.7252 | 2.7252 | 0.0 | 77.85 Neigh | 0.21529 | 0.21529 | 0.21529 | 0.0 | 6.15 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 3.37 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.03 Other | | 0.4408 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556438 -127.89932 -127.89932 -67.071547 28.283536 -29.927667 -199.57051 -127.89932 0 556500 -127.90033 -127.90033 4.9554982 5.5685235 2.2822984 7.0156726 -127.90033 0 556600 -127.90038 -127.90038 -6.7607145 -4.7103796 -9.323945 -6.247819 -127.90038 0 556700 -127.90038 -127.90038 -0.23811613 0.044035929 -0.15631192 -0.60207239 -127.90038 0 556800 -127.90038 -127.90038 -0.025161949 -0.021076445 -0.037540735 -0.016868665 -127.90038 0 556900 -127.90038 -127.90038 0.012312652 0.0036859566 0.012111637 0.021140362 -127.90038 0 557000 -127.90038 -127.90038 -5.877637e-07 -9.0266919e-05 -0.00018103703 0.00026954065 -127.90038 0 557100 -127.90038 -127.90038 -4.6862168e-06 2.0795274e-05 -4.3080257e-05 8.2263321e-06 -127.90038 0 557200 -127.90038 -127.90038 3.3836816e-09 4.2634157e-08 -6.9554139e-09 -2.5527698e-08 -127.90038 0 557300 -127.90038 -127.90038 1.4317536e-08 1.8116155e-08 2.6362358e-08 -1.5259068e-09 -127.90038 0 557400 -127.90038 -127.90038 7.5330945e-09 1.0962654e-08 1.0512386e-08 1.1242436e-09 -127.90038 0 557440 -127.90038 -127.90038 -3.7364053e-10 2.4491754e-09 3.3281105e-09 -6.8982075e-09 -127.90038 0 Loop time of 3.04798 on 1 procs for 1002 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 = -127.899315826 -127.900379842 -127.900379842 Force two-norm initial, final = 0.430791 1.77563e-11 Force max component initial, final = 0.410358 1.41848e-11 Final line search alpha, max atom move = 1 1.41848e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3984 | 2.3984 | 2.3984 | 0.0 | 78.69 Neigh | 0.25246 | 0.25246 | 0.25246 | 0.0 | 8.28 Comm | 0.15949 | 0.15949 | 0.15949 | 0.0 | 5.23 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.03 Other | | 0.2363 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51991 ave 51991 max 51991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51991 Ave neighs/atom = 448.198 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557440 -127.89792 -127.89792 6.054799 13.524517 -11.116048 15.755928 -127.89792 0 557500 -127.89792 -127.89792 0.29042461 0.40556714 0.53150708 -0.065800399 -127.89792 0 557600 -127.89792 -127.89792 0.002973656 0.00023256752 -0.0036741591 0.01236256 -127.89792 0 557700 -127.89792 -127.89792 -6.1062042e-05 0.00026393474 -0.00012738653 -0.00031973434 -127.89792 0 557800 -127.89792 -127.89792 -5.1633902e-06 6.5788639e-06 1.2257586e-05 -3.432662e-05 -127.89792 0 557900 -127.89792 -127.89792 5.6433516e-08 3.8278944e-08 3.6949896e-08 9.4071707e-08 -127.89792 0 557995 -127.89792 -127.89792 -1.6912134e-08 -7.841431e-09 -3.0513705e-08 -1.2381267e-08 -127.89792 0 Loop time of 1.54533 on 1 procs for 555 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 = -127.897917684 -127.897924179 -127.897924179 Force two-norm initial, final = 0.0490407 7.85845e-11 Force max component initial, final = 0.0323924 6.27346e-11 Final line search alpha, max atom move = 1 6.27346e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.373 | 1.373 | 1.373 | 0.0 | 88.85 Neigh | 0.0041716 | 0.0041716 | 0.0041716 | 0.0 | 0.27 Comm | 0.027211 | 0.027211 | 0.027211 | 0.0 | 1.76 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.04 Other | | 0.1402 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51991 ave 51991 max 51991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51991 Ave neighs/atom = 448.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557995 -127.86184 -127.86184 87.023278 -0.67574906 11.195943 250.54964 -127.86184 0 558000 -127.86266 -127.86266 -300.03419 -348.19624 -324.28882 -227.61751 -127.86266 0 558100 -127.86332 -127.86332 0.33197202 -0.21609111 -0.17397071 1.3859779 -127.86332 0 558200 -127.86334 -127.86334 -0.078787099 -0.38248558 0.085569781 0.060554497 -127.86334 0 558300 -127.86334 -127.86334 0.111309 0.007797208 0.2663358 0.05979399 -127.86334 0 558400 -127.86334 -127.86334 -0.0040094308 -0.0090478509 -0.010718098 0.0077376571 -127.86334 0 558443 -127.86334 -127.86334 -0.00016394759 -0.0007965476 -0.00041305345 0.00071775828 -127.86334 0 Loop time of 1.42911 on 1 procs for 448 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 = -127.861841191 -127.863339574 -127.863339574 Force two-norm initial, final = 0.530567 9.81557e-06 Force max component initial, final = 0.515108 2.21671e-06 Final line search alpha, max atom move = 1 2.21671e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 73.70 Neigh | 0.16701 | 0.16701 | 0.16701 | 0.0 | 11.69 Comm | 0.041453 | 0.041453 | 0.041453 | 0.0 | 2.90 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.03 Other | | 0.1668 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 558443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558443 -127.80016 -127.80016 149.09649 -22.59597 29.014322 440.87112 -127.80016 0 558500 -127.80442 -127.80442 -7.0906942 -2.4950804 -0.28359891 -18.493403 -127.80442 0 558600 -127.80462 -127.80462 -1.3244606 -1.0526251 -1.1595809 -1.7611758 -127.80462 0 558700 -127.80462 -127.80462 -0.15358062 -0.12456006 -0.1955391 -0.14064269 -127.80462 0 558800 -127.80462 -127.80462 0.1493732 1.3328525 -0.41574772 -0.46898517 -127.80462 0 558900 -127.80462 -127.80462 0.1100905 -0.0034359092 0.4843906 -0.15068319 -127.80462 0 559000 -127.80462 -127.80462 -0.014987809 0.01907912 -0.14847316 0.084430617 -127.80462 0 559100 -127.80462 -127.80462 -0.041681129 0.061959391 -0.10436896 -0.082633816 -127.80462 0 559200 -127.80462 -127.80462 0.0019392163 -0.0073661243 0.0085954094 0.0045883639 -127.80462 0 559300 -127.80462 -127.80462 2.9751785e-05 -0.0001117468 0.00010942656 9.1575599e-05 -127.80462 0 559400 -127.80462 -127.80462 4.2271826e-05 8.0456827e-05 1.6795588e-05 2.9563064e-05 -127.80462 0 559500 -127.80462 -127.80462 2.1652132e-06 2.7877526e-06 2.6124436e-06 1.0954435e-06 -127.80462 0 559600 -127.80462 -127.80462 9.79744e-09 6.3742885e-09 7.9293942e-09 1.5088637e-08 -127.80462 0 559612 -127.80462 -127.80462 3.7121614e-09 1.0836804e-08 7.2995322e-09 -6.9998517e-09 -127.80462 0 Loop time of 3.33493 on 1 procs for 1169 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 = -127.800156613 -127.804624706 -127.804624706 Force two-norm initial, final = 0.936037 3.32343e-11 Force max component initial, final = 0.906561 2.22937e-11 Final line search alpha, max atom move = 1 2.22937e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.731 | 2.731 | 2.731 | 0.0 | 81.89 Neigh | 0.14248 | 0.14248 | 0.14248 | 0.0 | 4.27 Comm | 0.088648 | 0.088648 | 0.088648 | 0.0 | 2.66 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.04 Other | | 0.3713 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 559612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559612 -127.72619 -127.72619 188.06983 -34.341057 38.54547 560.00508 -127.72619 0 559700 -127.73291 -127.73291 15.898671 -4.1969582 -28.43254 80.32551 -127.73291 0 559800 -127.73306 -127.73306 0.016505669 0.83407968 0.42726205 -1.2118247 -127.73306 0 559900 -127.73306 -127.73306 0.2786002 0.11758967 0.15880442 0.55940651 -127.73306 0 560000 -127.73306 -127.73306 0.02092574 0.016436775 0.092845789 -0.046505343 -127.73306 0 560100 -127.73306 -127.73306 0.00032022891 0.0065616738 0.0017985387 -0.0073995258 -127.73306 0 560200 -127.73306 -127.73306 -5.0107192e-06 1.7233722e-05 -2.2294081e-05 -9.9717983e-06 -127.73306 0 560300 -127.73306 -127.73306 -8.9401341e-07 -1.7510018e-06 -7.824516e-07 -1.4858683e-07 -127.73306 0 560400 -127.73306 -127.73306 -1.6735441e-08 -1.1852142e-07 2.1008531e-08 4.730657e-08 -127.73306 0 560452 -127.73306 -127.73306 -1.0354546e-09 -6.9586204e-10 -1.8834154e-09 -5.2708641e-10 -127.73306 0 Loop time of 2.53067 on 1 procs for 840 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 = -127.726193168 -127.733062846 -127.733062846 Force two-norm initial, final = 1.18931 5.29465e-12 Force max component initial, final = 1.15191 3.87545e-12 Final line search alpha, max atom move = 1 3.87545e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9807 | 1.9807 | 1.9807 | 0.0 | 78.27 Neigh | 0.2378 | 0.2378 | 0.2378 | 0.0 | 9.40 Comm | 0.071686 | 0.071686 | 0.071686 | 0.0 | 2.83 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.03 Other | | 0.2393 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51821 ave 51821 max 51821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51821 Ave neighs/atom = 446.733 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 : 560452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560452 -127.65073 -127.65073 200.05302 -43.57931 43.171153 600.56721 -127.65073 0 560500 -127.65793 -127.65793 8.8054824 28.559527 20.349889 -22.492968 -127.65793 0 560600 -127.6584 -127.6584 -7.3707261 -7.8516673 -6.1165432 -8.1439678 -127.6584 0 560700 -127.6584 -127.6584 0.58037082 0.18409292 0.16287528 1.3941443 -127.6584 0 560800 -127.6584 -127.6584 -0.22403893 -0.16707397 -0.12922518 -0.37581765 -127.6584 0 560900 -127.6584 -127.6584 0.19746915 0.1040341 0.13686784 0.35150552 -127.6584 0 561000 -127.6584 -127.6584 0.018225593 -0.03437952 0.0010251114 0.088031188 -127.6584 0 561100 -127.6584 -127.6584 -0.00099847656 -0.0041297443 -0.028535277 0.029669592 -127.6584 0 561200 -127.6584 -127.6584 -0.10907956 -0.11526548 -0.1412131 -0.070760104 -127.6584 0 561300 -127.6584 -127.6584 -0.0039872482 -0.0041178167 -0.0024848738 -0.0053590541 -127.6584 0 561400 -127.6584 -127.6584 -3.1792702e-06 6.1036593e-06 -6.277786e-06 -9.3636839e-06 -127.6584 0 561500 -127.6584 -127.6584 -6.3333472e-06 -1.8157617e-05 -1.1266911e-05 1.0424486e-05 -127.6584 0 561600 -127.6584 -127.6584 -1.2828078e-09 -2.0705206e-10 -3.2005097e-09 -4.4086155e-10 -127.6584 0 561700 -127.6584 -127.6584 -9.5807053e-10 -3.7479548e-09 -1.2964346e-09 2.1701778e-09 -127.6584 0 561800 -127.6584 -127.6584 -1.0580897e-09 -2.3482701e-09 -1.5953576e-10 -6.6646325e-10 -127.6584 0 561811 -127.6584 -127.6584 -1.7598568e-09 -1.3326795e-09 -2.8210912e-09 -1.1257998e-09 -127.6584 0 Loop time of 4.12376 on 1 procs for 1359 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 = -127.650732173 -127.658400325 -127.658400325 Force two-norm initial, final = 1.27631 7.08361e-12 Force max component initial, final = 1.23585 5.80744e-12 Final line search alpha, max atom move = 1 5.80744e-12 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3841 | 3.3841 | 3.3841 | 0.0 | 82.06 Neigh | 0.19916 | 0.19916 | 0.19916 | 0.0 | 4.83 Comm | 0.15342 | 0.15342 | 0.15342 | 0.0 | 3.72 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.01 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.03 Other | | 0.3853 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51745 ave 51745 max 51745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51745 Ave neighs/atom = 446.078 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 : 561811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561811 -127.62113 -127.62113 91.677566 21.163488 -22.682768 276.55198 -127.62113 0 561900 -127.62283 -127.62283 -2.8691299 -1.0763258 -9.0133175 1.4822537 -127.62283 0 562000 -127.62284 -127.62284 0.087318305 0.19889655 -0.11825551 0.18131388 -127.62284 0 562100 -127.62285 -127.62285 -0.23482113 -0.20680384 -0.10284792 -0.39481164 -127.62285 0 562200 -127.62285 -127.62285 -0.0051244868 -0.0049986356 -0.0029360889 -0.0074387359 -127.62285 0 562300 -127.62285 -127.62285 -0.0011057844 -0.0035369753 0.0014597524 -0.0012401304 -127.62285 0 562400 -127.62285 -127.62285 -6.1603353e-06 -2.8832212e-06 -8.8175445e-06 -6.7802402e-06 -127.62285 0 562500 -127.62285 -127.62285 -4.6174835e-07 1.9547292e-06 1.2609344e-06 -4.6009087e-06 -127.62285 0 562600 -127.62285 -127.62285 4.4809013e-09 -3.3270401e-09 2.5559548e-09 1.4213789e-08 -127.62285 0 562675 -127.62285 -127.62285 -1.644894e-09 -2.2383021e-09 -1.3964846e-09 -1.2998954e-09 -127.62285 0 Loop time of 2.59296 on 1 procs for 864 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 = -127.62113442 -127.62284512 -127.62284512 Force two-norm initial, final = 0.588244 6.32061e-12 Force max component initial, final = 0.569343 4.60901e-12 Final line search alpha, max atom move = 1 4.60901e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1158 | 2.1158 | 2.1158 | 0.0 | 81.60 Neigh | 0.14203 | 0.14203 | 0.14203 | 0.0 | 5.48 Comm | 0.12712 | 0.12712 | 0.12712 | 0.0 | 4.90 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.03 Other | | 0.2069 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51801 ave 51801 max 51801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51801 Ave neighs/atom = 446.56 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 : 562675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562675 -127.54304 -127.54304 195.66004 -46.293626 32.775886 600.49787 -127.54304 0 562700 -127.54988 -127.54988 -13.47475 -26.260445 0.048389181 -14.212195 -127.54988 0 562800 -127.55053 -127.55053 3.9044013 4.0671198 0.25639134 7.3896929 -127.55053 0 562900 -127.55055 -127.55055 0.26548349 1.0063219 -0.13879006 -0.07108135 -127.55055 0 563000 -127.55055 -127.55055 -0.20218565 -0.034507623 -0.50735528 -0.064694057 -127.55055 0 563100 -127.55055 -127.55055 0.002252661 -0.0023394881 0.0043621044 0.0047353666 -127.55055 0 563200 -127.55055 -127.55055 0.004311127 0.0025069537 0.005410327 0.0050161004 -127.55055 0 563300 -127.55055 -127.55055 1.1786301e-05 1.1874956e-05 1.2826592e-05 1.0657356e-05 -127.55055 0 563400 -127.55055 -127.55055 -4.0236778e-08 1.004837e-06 2.5398775e-06 -3.6654248e-06 -127.55055 0 563500 -127.55055 -127.55055 -2.7242855e-09 1.811268e-09 9.7982722e-10 -1.0963952e-08 -127.55055 0 563525 -127.55055 -127.55055 5.5893952e-09 9.2878732e-09 -1.3908258e-08 2.1388571e-08 -127.55055 0 Loop time of 2.62461 on 1 procs for 850 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 = -127.543043139 -127.550553081 -127.550553081 Force two-norm initial, final = 1.27492 5.61715e-11 Force max component initial, final = 1.23653 4.4041e-11 Final line search alpha, max atom move = 1 4.4041e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0419 | 2.0419 | 2.0419 | 0.0 | 77.80 Neigh | 0.16803 | 0.16803 | 0.16803 | 0.0 | 6.40 Comm | 0.092493 | 0.092493 | 0.092493 | 0.0 | 3.52 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.03 Other | | 0.3211 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 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 : 563525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563525 -127.48062 -127.48062 174.49531 -46.070367 31.824369 537.73193 -127.48062 0 563600 -127.48652 -127.48652 11.368847 6.9904412 14.602903 12.513196 -127.48652 0 563700 -127.48664 -127.48664 -0.33063927 1.893453 -1.5167118 -1.368659 -127.48664 0 563800 -127.48664 -127.48664 0.024729656 0.037370311 0.018096556 0.0187221 -127.48664 0 563900 -127.48664 -127.48664 -0.035100669 -0.036498919 -0.028873342 -0.039929747 -127.48664 0 564000 -127.48664 -127.48664 -0.00917011 -0.017776393 -0.010825498 0.0010915614 -127.48664 0 564100 -127.48664 -127.48664 0.0020648012 0.00086719321 0.0024102366 0.0029169739 -127.48664 0 564168 -127.48664 -127.48664 -6.7764618e-06 -7.3664462e-05 5.1637504e-06 4.8171326e-05 -127.48664 0 Loop time of 1.98736 on 1 procs for 643 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 = -127.480616498 -127.486638702 -127.486638702 Force two-norm initial, final = 1.14264 2.22087e-07 Force max component initial, final = 1.10779 1.51833e-07 Final line search alpha, max atom move = 1 1.51833e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5422 | 1.5422 | 1.5422 | 0.0 | 77.60 Neigh | 0.20833 | 0.20833 | 0.20833 | 0.0 | 10.48 Comm | 0.049206 | 0.049206 | 0.049206 | 0.0 | 2.48 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.03 Other | | 0.1868 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 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 : 564168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564168 -127.42798 -127.42798 150.52316 -41.675568 27.2656 465.97946 -127.42798 0 564200 -127.4321 -127.4321 -6.8480336 -9.2673038 -13.230788 1.9539915 -127.4321 0 564300 -127.43243 -127.43243 1.5300627 -2.2181233 4.1388092 2.6695021 -127.43243 0 564400 -127.43244 -127.43244 0.81211381 1.479964 0.41282036 0.54355704 -127.43244 0 564500 -127.43244 -127.43244 -0.1163267 -0.77705347 0.16714916 0.2609242 -127.43244 0 564600 -127.43244 -127.43244 0.016501568 0.016899584 0.011983236 0.020621884 -127.43244 0 564700 -127.43244 -127.43244 -0.0078824675 -0.0043140388 -0.010246525 -0.0090868388 -127.43244 0 564800 -127.43244 -127.43244 -6.5373442e-06 2.7244213e-05 -1.0010313e-05 -3.6845932e-05 -127.43244 0 564900 -127.43244 -127.43244 -9.2499571e-07 -8.850141e-07 -9.8076641e-07 -9.0920663e-07 -127.43244 0 565000 -127.43244 -127.43244 2.3194004e-08 3.2684022e-08 8.2814475e-09 2.8616543e-08 -127.43244 0 565100 -127.43244 -127.43244 5.4548269e-09 -2.5268413e-09 1.0184569e-08 8.7067534e-09 -127.43244 0 565112 -127.43244 -127.43244 4.2045641e-10 1.421708e-09 7.8394671e-10 -9.4428547e-10 -127.43244 0 Loop time of 2.84529 on 1 procs for 944 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 = -127.427983985 -127.43244278 -127.43244278 Force two-norm initial, final = 0.989812 5.13275e-12 Force max component initial, final = 0.960383 2.93139e-12 Final line search alpha, max atom move = 1 2.93139e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3142 | 2.3142 | 2.3142 | 0.0 | 81.33 Neigh | 0.15959 | 0.15959 | 0.15959 | 0.0 | 5.61 Comm | 0.15982 | 0.15982 | 0.15982 | 0.0 | 5.62 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.03 Other | | 0.2105 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 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 : 565112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565112 -127.38532 -127.38532 121.00816 -36.502995 21.438699 378.08876 -127.38532 0 565200 -127.38826 -127.38826 -6.6261854 -9.1268421 -27.808269 17.056555 -127.38826 0 565300 -127.38831 -127.38831 0.55298708 1.1118706 0.38140957 0.16568111 -127.38831 0 565400 -127.38831 -127.38831 -0.58474999 -1.049118 -0.29995032 -0.40518163 -127.38831 0 565500 -127.38831 -127.38831 0.065458662 0.13921398 -0.30802893 0.36519094 -127.38831 0 565600 -127.38831 -127.38831 0.0022674693 0.0040271742 0.0047999609 -0.0020247272 -127.38831 0 565700 -127.38831 -127.38831 0.0039500263 -0.0051052971 0.013694736 0.00326064 -127.38831 0 565800 -127.38831 -127.38831 0.00014117038 0.00016917204 1.7883025e-05 0.00023645608 -127.38831 0 565900 -127.38831 -127.38831 1.0128628e-08 2.9244173e-07 -4.5480721e-08 -2.1657512e-07 -127.38831 0 565978 -127.38831 -127.38831 -3.9963443e-08 -1.0458444e-07 -5.7893585e-08 4.2587695e-08 -127.38831 0 Loop time of 2.60555 on 1 procs for 866 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 = -127.385316338 -127.388311151 -127.388311151 Force two-norm initial, final = 0.803752 2.69624e-10 Force max component initial, final = 0.779531 2.15704e-10 Final line search alpha, max atom move = 1 2.15704e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0528 | 2.0528 | 2.0528 | 0.0 | 78.79 Neigh | 0.157 | 0.157 | 0.157 | 0.0 | 6.03 Comm | 0.13319 | 0.13319 | 0.13319 | 0.0 | 5.11 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.03 Other | | 0.2615 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565978 -127.35243 -127.35243 92.962307 -29.153032 16.029909 292.01004 -127.35243 0 566000 -127.35403 -127.35403 -13.185945 -11.799965 -13.016232 -14.741638 -127.35403 0 566100 -127.35423 -127.35423 6.7025075 9.0173236 11.628814 -0.53861577 -127.35423 0 566200 -127.35424 -127.35424 0.063752822 0.030881491 0.05788067 0.10249631 -127.35424 0 566300 -127.35424 -127.35424 -0.29299387 -0.14782811 -0.40231052 -0.32884296 -127.35424 0 566400 -127.35424 -127.35424 0.0035110434 -0.0028629897 -0.0003044407 0.013700561 -127.35424 0 566462 -127.35424 -127.35424 -0.0092423453 -0.0054619836 -0.0076308788 -0.014634173 -127.35424 0 Loop time of 1.50416 on 1 procs for 484 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 = -127.35243183 -127.354238863 -127.354238863 Force two-norm initial, final = 0.620855 3.60845e-05 Force max component initial, final = 0.602244 3.01816e-05 Final line search alpha, max atom move = 1 3.01816e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 72.62 Neigh | 0.16244 | 0.16244 | 0.16244 | 0.0 | 10.80 Comm | 0.07215 | 0.07215 | 0.07215 | 0.0 | 4.80 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.04 Other | | 0.1766 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 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 : 566462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566462 -127.32917 -127.32917 63.955219 -25.019179 11.201406 205.68343 -127.32917 0 566500 -127.33001 -127.33001 0.65588668 -1.9064383 -6.7598953 10.633994 -127.33001 0 566600 -127.33006 -127.33006 -0.96291618 -3.2454214 10.62192 -10.265247 -127.33006 0 566700 -127.33008 -127.33008 0.037509393 0.060156935 0.040453865 0.011917379 -127.33008 0 566800 -127.33008 -127.33008 -0.16415636 -0.037864658 -0.26131811 -0.19328631 -127.33008 0 566900 -127.33008 -127.33008 0.0063204777 0.0088989607 3.3392771e-05 0.01002908 -127.33008 0 567000 -127.33008 -127.33008 0.088635608 0.043876029 0.11594758 0.10608321 -127.33008 0 567100 -127.33008 -127.33008 0.0054225896 0.0043192486 0.0046900837 0.0072584364 -127.33008 0 567200 -127.33008 -127.33008 0.00067252557 0.0018692689 0.001359869 -0.0012115612 -127.33008 0 567300 -127.33008 -127.33008 4.5499146e-05 4.4156833e-05 6.3824519e-05 2.8516086e-05 -127.33008 0 567400 -127.33008 -127.33008 -1.2356651e-07 -1.0900773e-06 -7.1943841e-08 7.9132163e-07 -127.33008 0 567479 -127.33008 -127.33008 1.3975929e-08 4.032082e-09 2.0790182e-08 1.7105524e-08 -127.33008 0 Loop time of 3.17993 on 1 procs for 1017 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 = -127.329169591 -127.330081621 -127.330081621 Force two-norm initial, final = 0.43833 5.93278e-11 Force max component initial, final = 0.424307 4.2895e-11 Final line search alpha, max atom move = 1 4.2895e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4964 | 2.4964 | 2.4964 | 0.0 | 78.51 Neigh | 0.275 | 0.275 | 0.275 | 0.0 | 8.65 Comm | 0.13369 | 0.13369 | 0.13369 | 0.0 | 4.20 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.03 Other | | 0.2735 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 Neighbor list builds = 150 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 : 567479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567479 -127.31531 -127.31531 41.322584 -9.5917164 7.9385866 125.62088 -127.31531 0 567500 -127.31561 -127.31561 6.1762027 -16.013591 16.556985 17.985214 -127.31561 0 567600 -127.31565 -127.31565 -0.39280104 4.7927527 -2.5990579 -3.3720979 -127.31565 0 567700 -127.31565 -127.31565 -0.096412964 0.0519926 -0.17592767 -0.16530382 -127.31565 0 567800 -127.31565 -127.31565 -0.015860147 0.0078998092 -0.027865481 -0.027614769 -127.31565 0 567900 -127.31565 -127.31565 -0.0007732411 -0.0071632488 0.0032065819 0.0016369436 -127.31565 0 568000 -127.31565 -127.31565 -8.2361355e-05 0.0006919212 -0.00013437036 -0.0008046349 -127.31565 0 568100 -127.31565 -127.31565 4.2600012e-05 4.5639231e-05 -1.6594986e-06 8.3820304e-05 -127.31565 0 568200 -127.31565 -127.31565 -1.1151795e-08 7.2825707e-09 -3.1680519e-08 -9.0574375e-09 -127.31565 0 568300 -127.31565 -127.31565 4.3453821e-09 -3.0562431e-08 3.587131e-08 7.7272678e-09 -127.31565 0 568327 -127.31565 -127.31565 -3.3489608e-11 5.1273765e-10 -3.6485445e-10 -2.4835202e-10 -127.31565 0 Loop time of 2.49249 on 1 procs for 848 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 = -127.315314832 -127.315649914 -127.315649914 Force two-norm initial, final = 0.266438 5.60068e-12 Force max component initial, final = 0.25919 1.32002e-12 Final line search alpha, max atom move = 1 1.32002e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0722 | 2.0722 | 2.0722 | 0.0 | 83.14 Neigh | 0.11284 | 0.11284 | 0.11284 | 0.0 | 4.53 Comm | 0.074016 | 0.074016 | 0.074016 | 0.0 | 2.97 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.04 Other | | 0.2323 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51652 ave 51652 max 51652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51652 Ave neighs/atom = 445.276 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 : 568327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568327 -127.31076 -127.31076 13.458703 -3.0953635 2.367492 41.10398 -127.31076 0 568400 -127.3108 -127.3108 -0.054994767 -0.74367837 0.52587807 0.052815996 -127.3108 0 568500 -127.3108 -127.3108 0.20252403 0.28677065 0.340922 -0.020120567 -127.3108 0 568600 -127.3108 -127.3108 0.058319449 0.2900231 0.22120457 -0.33626932 -127.3108 0 568700 -127.3108 -127.3108 0.035390485 0.044428813 0.094295629 -0.032552987 -127.3108 0 568800 -127.3108 -127.3108 0.0019497351 0.0014014587 0.00348915 0.00095859653 -127.3108 0 568900 -127.3108 -127.3108 1.1928709e-05 -3.4689977e-06 2.4024265e-05 1.5230859e-05 -127.3108 0 569000 -127.3108 -127.3108 6.3120408e-09 -1.7815984e-09 1.3014512e-08 7.7032086e-09 -127.3108 0 569073 -127.3108 -127.3108 -4.5541952e-09 6.3902951e-09 -9.0507395e-09 -1.1002141e-08 -127.3108 0 Loop time of 2.12183 on 1 procs for 746 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 = -127.310760608 -127.310798194 -127.310798194 Force two-norm initial, final = 0.08723 3.34163e-11 Force max component initial, final = 0.0848181 2.2703e-11 Final line search alpha, max atom move = 1 2.2703e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8 | 1.8 | 1.8 | 0.0 | 84.83 Neigh | 0.039277 | 0.039277 | 0.039277 | 0.0 | 1.85 Comm | 0.086111 | 0.086111 | 0.086111 | 0.0 | 4.06 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.04 Other | | 0.1955 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51609 ave 51609 max 51609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51609 Ave neighs/atom = 444.905 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 : 569073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569073 -127.31547 -127.31547 -12.187227 4.4181751 -1.5495903 -39.430266 -127.31547 0 569100 -127.3155 -127.3155 0.56147251 0.78121943 -0.23714394 1.140342 -127.3155 0 569200 -127.31551 -127.31551 -0.0033791079 -0.0022413141 0.0028279265 -0.010723936 -127.31551 0 569300 -127.31551 -127.31551 0.0011941851 0.00023732782 -0.0020779298 0.0054231572 -127.31551 0 569369 -127.31551 -127.31551 -0.00024555704 -0.00012696536 -0.00032012125 -0.00028958451 -127.31551 0 Loop time of 0.892965 on 1 procs for 296 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 = -127.315471809 -127.31550541 -127.31550541 Force two-norm initial, final = 0.0837672 9.29114e-07 Force max component initial, final = 0.0813674 6.60574e-07 Final line search alpha, max atom move = 1 6.60574e-07 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67642 | 0.67642 | 0.67642 | 0.0 | 75.75 Neigh | 0.028953 | 0.028953 | 0.028953 | 0.0 | 3.24 Comm | 0.060864 | 0.060864 | 0.060864 | 0.0 | 6.82 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.04 Other | | 0.1263 | | | 14.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51609 ave 51609 max 51609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51609 Ave neighs/atom = 444.905 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 : 569369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569369 -127.32948 -127.32948 -36.702366 12.101428 -6.3796567 -115.82887 -127.32948 0 569400 -127.32976 -127.32976 1.6122446 12.652514 -7.4938829 -0.32189688 -127.32976 0 569500 -127.32978 -127.32978 0.31138889 0.56345385 1.215407 -0.8446942 -127.32978 0 569600 -127.32979 -127.32979 0.16554021 0.25253845 0.024910692 0.21917149 -127.32979 0 569700 -127.32979 -127.32979 -0.027499416 -0.015866131 -0.03970507 -0.026927047 -127.32979 0 569800 -127.32979 -127.32979 -0.0026713423 0.043537221 -0.026875576 -0.024675672 -127.32979 0 569900 -127.32979 -127.32979 6.1551252e-06 -0.00014351403 7.042537e-05 9.155404e-05 -127.32979 0 570000 -127.32979 -127.32979 -1.2064989e-05 -1.4986862e-05 6.8474778e-06 -2.8055582e-05 -127.32979 0 570100 -127.32979 -127.32979 1.4920893e-08 9.2217644e-09 5.4784926e-09 3.0062421e-08 -127.32979 0 570200 -127.32979 -127.32979 -1.6781842e-10 -8.702663e-11 -7.3851691e-10 3.220883e-10 -127.32979 0 570300 -127.32979 -127.32979 -5.6892511e-10 -1.9939363e-09 -8.4087875e-10 1.1280397e-09 -127.32979 0 570337 -127.32979 -127.32979 -3.7363893e-10 8.1426709e-11 -5.6227327e-10 -6.4007021e-10 -127.32979 0 Loop time of 2.90311 on 1 procs for 968 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 = -127.329477284 -127.329785522 -127.329785522 Force two-norm initial, final = 0.246347 1.99769e-12 Force max component initial, final = 0.239014 1.32079e-12 Final line search alpha, max atom move = 1 1.32079e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3835 | 2.3835 | 2.3835 | 0.0 | 82.10 Neigh | 0.096567 | 0.096567 | 0.096567 | 0.0 | 3.33 Comm | 0.12246 | 0.12246 | 0.12246 | 0.0 | 4.22 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.03 Other | | 0.2994 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51665 ave 51665 max 51665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51665 Ave neighs/atom = 445.388 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 : 570337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570337 -127.35287 -127.35287 -60.173493 20.947841 -10.524396 -190.94392 -127.35287 0 570400 -127.35369 -127.35369 -0.54490641 1.4551793 -8.2904464 5.2005479 -127.35369 0 570500 -127.35373 -127.35373 0.10393619 0.23211733 -0.84696856 0.92665981 -127.35373 0 570600 -127.35373 -127.35373 -0.59630337 -0.21386453 -0.54215024 -1.0328953 -127.35373 0 570700 -127.35373 -127.35373 -0.64147557 -0.83645169 -0.35947541 -0.72849961 -127.35373 0 570800 -127.35373 -127.35373 -0.012074299 -0.027715483 -0.0014993452 -0.0070080694 -127.35373 0 570835 -127.35373 -127.35373 0.006846853 -0.0018505017 0.009841008 0.012550053 -127.35373 0 Loop time of 1.6195 on 1 procs for 498 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 = -127.352874789 -127.353730003 -127.353730003 Force two-norm initial, final = 0.406337 5.18488e-05 Force max component initial, final = 0.393973 2.58944e-05 Final line search alpha, max atom move = 1 2.58944e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2452 | 1.2452 | 1.2452 | 0.0 | 76.89 Neigh | 0.18134 | 0.18134 | 0.18134 | 0.0 | 11.20 Comm | 0.04336 | 0.04336 | 0.04336 | 0.0 | 2.68 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.03 Other | | 0.149 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51689 ave 51689 max 51689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51689 Ave neighs/atom = 445.595 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 : 570835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570835 -127.38588 -127.38588 -84.172642 25.630009 -14.195612 -263.95232 -127.38588 0 570900 -127.3875 -127.3875 -3.1399127 -6.9315648 -2.0791309 -0.40904247 -127.3875 0 571000 -127.38754 -127.38754 0.17827065 0.36671266 1.3381538 -1.1700545 -127.38754 0 571100 -127.38754 -127.38754 -0.0010660284 0.32047127 -0.29158001 -0.032089341 -127.38754 0 571200 -127.38754 -127.38754 -0.37507041 0.029486444 -0.32015894 -0.83453874 -127.38754 0 571300 -127.38754 -127.38754 0.031816392 -0.018242482 0.093885086 0.019806573 -127.38754 0 571400 -127.38754 -127.38754 -0.00011483928 -0.00053423128 -0.0017012312 0.0018909447 -127.38754 0 571500 -127.38754 -127.38754 -0.00054326698 -0.00037134028 7.2209578e-05 -0.0013306702 -127.38754 0 571600 -127.38754 -127.38754 -1.4230251e-05 -1.4628315e-05 -1.3824383e-05 -1.4238055e-05 -127.38754 0 571700 -127.38754 -127.38754 -3.4742513e-08 -4.4783193e-08 -4.1062769e-08 -1.8381577e-08 -127.38754 0 571800 -127.38754 -127.38754 1.3460555e-08 3.3092369e-08 2.0168929e-08 -1.2879634e-08 -127.38754 0 571803 -127.38754 -127.38754 4.577392e-09 2.9338827e-09 6.2197976e-09 4.5784957e-09 -127.38754 0 Loop time of 2.86813 on 1 procs for 968 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 = -127.385876165 -127.387544221 -127.387544221 Force two-norm initial, final = 0.561001 1.8552e-11 Force max component initial, final = 0.544516 1.28282e-11 Final line search alpha, max atom move = 1 1.28282e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3991 | 2.3991 | 2.3991 | 0.0 | 83.65 Neigh | 0.15278 | 0.15278 | 0.15278 | 0.0 | 5.33 Comm | 0.076753 | 0.076753 | 0.076753 | 0.0 | 2.68 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.03 Other | | 0.2383 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51689 ave 51689 max 51689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51689 Ave neighs/atom = 445.595 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 : 571803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571803 -127.42869 -127.42869 -108.57988 30.717165 -20.357161 -336.09965 -127.42869 0 571900 -127.43141 -127.43141 3.2476039 10.062853 -2.6568051 2.3367642 -127.43141 0 572000 -127.43143 -127.43143 0.52918782 0.66493541 0.41005172 0.51257634 -127.43143 0 572100 -127.43143 -127.43143 0.20977289 0.19580062 0.069332505 0.36418555 -127.43143 0 572200 -127.43143 -127.43143 -0.074800072 0.0071350695 -0.3288712 0.097335915 -127.43143 0 572300 -127.43143 -127.43143 -0.13464817 -0.16958923 -0.13185426 -0.10250102 -127.43143 0 572400 -127.43143 -127.43143 -0.01756766 -0.0055291649 0.0081482496 -0.055322065 -127.43143 0 572500 -127.43143 -127.43143 0.0029167215 -0.018098932 0.06567892 -0.038829823 -127.43143 0 572600 -127.43143 -127.43143 -1.1079654e-05 -4.6950917e-05 1.8674041e-05 -4.9620841e-06 -127.43143 0 572700 -127.43143 -127.43143 7.5267126e-10 -3.2980685e-09 -4.8097561e-09 1.0365838e-08 -127.43143 0 572721 -127.43143 -127.43143 3.9347309e-09 4.0235872e-09 1.104857e-09 6.6757487e-09 -127.43143 0 Loop time of 2.83162 on 1 procs for 918 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 = -127.428691288 -127.431432918 -127.431432918 Force two-norm initial, final = 0.714078 2.41248e-11 Force max component initial, final = 0.693182 1.37683e-11 Final line search alpha, max atom move = 1 1.37683e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2677 | 2.2677 | 2.2677 | 0.0 | 80.09 Neigh | 0.21524 | 0.21524 | 0.21524 | 0.0 | 7.60 Comm | 0.10136 | 0.10136 | 0.10136 | 0.0 | 3.58 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.03 Other | | 0.2461 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51689 ave 51689 max 51689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51689 Ave neighs/atom = 445.595 Neighbor list builds = 103 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572721 -127.4814 -127.4814 -129.94706 33.234663 -23.057376 -400.01845 -127.4814 0 572800 -127.48535 -127.48535 0.88837034 -0.030421324 1.570462 1.1250704 -127.48535 0 572900 -127.48541 -127.48541 -0.056782133 1.1615623 -0.14025232 -1.1916564 -127.48541 0 573000 -127.48541 -127.48541 -0.053964392 -0.063091615 0.10694835 -0.20574991 -127.48541 0 573100 -127.48541 -127.48541 -0.092241032 -0.071206659 -0.13202676 -0.073489677 -127.48541 0 573200 -127.48541 -127.48541 0.00015262139 1.0859519e-05 0.00023970962 0.00020729503 -127.48541 0 573300 -127.48541 -127.48541 -3.8775939e-06 -3.9232053e-06 -3.6415781e-06 -4.0679984e-06 -127.48541 0 573400 -127.48541 -127.48541 1.69408e-07 1.3152601e-07 1.8227159e-07 1.944264e-07 -127.48541 0 573452 -127.48541 -127.48541 -1.9275679e-09 -2.620453e-09 -3.9303739e-09 7.6812317e-10 -127.48541 0 Loop time of 2.33568 on 1 procs for 731 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 = -127.481401777 -127.485413916 -127.485413916 Force two-norm initial, final = 0.849391 2.07939e-11 Force max component initial, final = 0.824754 8.10089e-12 Final line search alpha, max atom move = 1 8.10089e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8152 | 1.8152 | 1.8152 | 0.0 | 77.72 Neigh | 0.18433 | 0.18433 | 0.18433 | 0.0 | 7.89 Comm | 0.09777 | 0.09777 | 0.09777 | 0.0 | 4.19 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.03 Other | | 0.2374 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51747 ave 51747 max 51747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51747 Ave neighs/atom = 446.095 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 : 573452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573452 -127.54371 -127.54371 -149.39559 36.02936 -26.757318 -457.45881 -127.54371 0 573500 -127.54872 -127.54872 -1.7631376 -9.362265 11.044283 -6.9714307 -127.54872 0 573600 -127.54906 -127.54906 -0.67278415 -2.4675086 1.7459502 -1.296794 -127.54906 0 573700 -127.54906 -127.54906 -0.32699674 0.66875729 -0.7259831 -0.92376441 -127.54906 0 573800 -127.54906 -127.54906 0.098929748 0.2125268 0.17698366 -0.09272121 -127.54906 0 573900 -127.54907 -127.54907 -0.022581753 -0.0013823283 0.013205932 -0.079568863 -127.54907 0 574000 -127.54907 -127.54907 -0.011397996 0.016583902 -0.02744669 -0.023331201 -127.54907 0 574100 -127.54907 -127.54907 -0.00046431116 -0.00052307468 -0.00051697957 -0.00035287923 -127.54907 0 574200 -127.54907 -127.54907 -5.0305341e-05 -7.4879019e-05 -3.0268622e-05 -4.5768383e-05 -127.54907 0 574300 -127.54907 -127.54907 2.8082797e-09 6.3246124e-09 3.5162619e-08 -3.3062392e-08 -127.54907 0 574400 -127.54907 -127.54907 1.5755859e-09 1.3614132e-09 1.2439264e-09 2.121418e-09 -127.54907 0 Loop time of 2.99615 on 1 procs for 948 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 = -127.543714918 -127.549065078 -127.549065078 Force two-norm initial, final = 0.971221 7.32241e-12 Force max component initial, final = 0.94283 4.37237e-12 Final line search alpha, max atom move = 1 4.37237e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3265 | 2.3265 | 2.3265 | 0.0 | 77.65 Neigh | 0.21817 | 0.21817 | 0.21817 | 0.0 | 7.28 Comm | 0.071461 | 0.071461 | 0.071461 | 0.0 | 2.39 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.03 Other | | 0.3788 | | | 12.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51779 ave 51779 max 51779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51779 Ave neighs/atom = 446.371 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574400 -127.61441 -127.61441 -168.02955 33.28205 -29.499475 -507.87124 -127.61441 0 574500 -127.62087 -127.62087 1.5958033 2.921004 -0.96888861 2.8352946 -127.62087 0 574600 -127.62105 -127.62105 -1.3449946 -1.2246944 -1.8115693 -0.99872024 -127.62105 0 574700 -127.62105 -127.62105 -0.03070432 -0.2124725 0.23588318 -0.11552364 -127.62105 0 574800 -127.62105 -127.62105 0.0079785662 0.0052740025 0.12526199 -0.10660029 -127.62105 0 574900 -127.62105 -127.62105 0.024682726 0.032738227 0.0236276 0.017682352 -127.62105 0 575000 -127.62105 -127.62105 -0.00028009135 -0.00038655701 8.9668065e-05 -0.0005433851 -127.62105 0 575100 -127.62105 -127.62105 -9.0181797e-07 -6.97815e-05 2.5449847e-06 6.4531062e-05 -127.62105 0 575200 -127.62105 -127.62105 1.51211e-08 -1.8378221e-08 2.93384e-08 3.440312e-08 -127.62105 0 575300 -127.62105 -127.62105 9.5432187e-10 -6.2062458e-09 8.7058294e-09 3.6338201e-10 -127.62105 0 575331 -127.62105 -127.62105 -4.7562354e-10 9.1214774e-10 -3.8709941e-11 -2.3003084e-09 -127.62105 0 Loop time of 2.85291 on 1 procs for 931 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 = -127.614414571 -127.621049936 -127.621049936 Force two-norm initial, final = 1.07684 7.15848e-12 Force max component initial, final = 1.04629 4.73914e-12 Final line search alpha, max atom move = 1 4.73914e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3078 | 2.3078 | 2.3078 | 0.0 | 80.89 Neigh | 0.2352 | 0.2352 | 0.2352 | 0.0 | 8.24 Comm | 0.063973 | 0.063973 | 0.063973 | 0.0 | 2.24 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.03 Other | | 0.2448 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51805 ave 51805 max 51805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51805 Ave neighs/atom = 446.595 Neighbor list builds = 128 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 : 575331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575331 -127.69102 -127.69102 -171.99912 32.143151 -26.813459 -521.32707 -127.69102 0 575400 -127.69808 -127.69808 -5.9760275 -13.329126 19.421049 -24.020005 -127.69808 0 575500 -127.69835 -127.69835 -0.86653228 0.31818423 0.34430349 -3.2620846 -127.69835 0 575600 -127.69835 -127.69835 -0.097245415 -0.11677651 -0.093789826 -0.081169913 -127.69835 0 575700 -127.69836 -127.69836 0.033014434 0.070027273 0.065879251 -0.036863221 -127.69836 0 575800 -127.69836 -127.69836 0.023414324 0.015426096 0.0052981021 0.049518775 -127.69836 0 575900 -127.69836 -127.69836 -0.039532022 -0.029871459 -0.044577713 -0.044146893 -127.69836 0 576000 -127.69836 -127.69836 0.010625783 -0.038757499 0.018239103 0.052395745 -127.69836 0 576100 -127.69836 -127.69836 0.00097447638 0.0033699469 -0.0043828796 0.0039363618 -127.69836 0 576200 -127.69836 -127.69836 2.0304453e-06 1.0446547e-05 2.0264224e-06 -6.3816334e-06 -127.69836 0 576300 -127.69836 -127.69836 -9.2345438e-08 -4.5143932e-08 -1.1944852e-07 -1.1244386e-07 -127.69836 0 576323 -127.69836 -127.69836 -2.9560482e-08 -2.657839e-08 -3.6687236e-08 -2.541582e-08 -127.69836 0 Loop time of 3.12293 on 1 procs for 992 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 = -127.691017867 -127.698355196 -127.698355196 Force two-norm initial, final = 1.10588 1.07814e-10 Force max component initial, final = 1.07351 7.55155e-11 Final line search alpha, max atom move = 1 7.55155e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.499 | 2.499 | 2.499 | 0.0 | 80.02 Neigh | 0.28246 | 0.28246 | 0.28246 | 0.0 | 9.04 Comm | 0.076582 | 0.076582 | 0.076582 | 0.0 | 2.45 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.03 Other | | 0.2636 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 Neighbor list builds = 134 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 : 576323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576323 -127.76837 -127.76837 -171.49239 21.557052 -23.161599 -512.87263 -127.76837 0 576400 -127.77532 -127.77532 -3.0385824 -14.652725 1.4695967 4.0673808 -127.77532 0 576500 -127.77549 -127.77549 -0.12740481 -2.3351238 -0.023428107 1.9763375 -127.77549 0 576600 -127.77549 -127.77549 -0.34660078 -0.3696377 0.030594252 -0.70075889 -127.77549 0 576700 -127.7755 -127.7755 -0.03020768 -0.031517438 -0.063483311 0.0043777099 -127.7755 0 576800 -127.7755 -127.7755 0.007885136 -0.0011640776 0.019206279 0.0056132068 -127.7755 0 576900 -127.7755 -127.7755 0.024261445 0.039853643 0.043688419 -0.010757727 -127.7755 0 577000 -127.7755 -127.7755 0.0082438276 -0.0042905642 0.03343735 -0.0044153031 -127.7755 0 577100 -127.7755 -127.7755 -0.0017341794 -0.010374104 -0.0029353198 0.0081068856 -127.7755 0 577200 -127.7755 -127.7755 0.0043646295 0.006830765 0.0029503116 0.0033128119 -127.7755 0 577300 -127.7755 -127.7755 -0.00077656008 -0.00090783902 -0.0018061415 0.00038430026 -127.7755 0 577400 -127.7755 -127.7755 4.5365169e-06 -2.0334955e-05 -2.3097612e-05 5.7042118e-05 -127.7755 0 577500 -127.7755 -127.7755 -8.2874921e-09 -4.6920891e-08 1.0454331e-08 1.1604083e-08 -127.7755 0 577582 -127.7755 -127.7755 -5.3244355e-10 -1.5173832e-09 -1.3144166e-09 1.2344691e-09 -127.7755 0 Loop time of 3.81029 on 1 procs for 1259 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 = -127.768368364 -127.775495329 -127.775495329 Force two-norm initial, final = 1.08647 7.82408e-12 Force max component initial, final = 1.05561 3.1213e-12 Final line search alpha, max atom move = 1 3.1213e-12 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0396 | 3.0396 | 3.0396 | 0.0 | 79.77 Neigh | 0.25302 | 0.25302 | 0.25302 | 0.0 | 6.64 Comm | 0.15595 | 0.15595 | 0.15595 | 0.0 | 4.09 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.03 Other | | 0.3601 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51906 ave 51906 max 51906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51906 Ave neighs/atom = 447.466 Neighbor list builds = 129 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577582 -127.83819 -127.83819 -152.36743 8.37633 -15.369769 -450.10886 -127.83819 0 577600 -127.84287 -127.84287 1.3411442 16.240063 -25.774016 13.557385 -127.84287 0 577700 -127.84368 -127.84368 -0.85193466 0.93917408 -3.0969313 -0.39804679 -127.84368 0 577800 -127.8437 -127.8437 0.6292598 1.5690131 -0.25840594 0.57717224 -127.8437 0 577900 -127.8437 -127.8437 0.67073466 0.59943574 1.1449379 0.26783038 -127.8437 0 578000 -127.8437 -127.8437 0.032326738 -0.026540655 0.062888821 0.060632048 -127.8437 0 578100 -127.8437 -127.8437 0.015032075 0.055822317 -0.0095376066 -0.001188486 -127.8437 0 578200 -127.8437 -127.8437 0.015793574 -0.021153246 0.051285047 0.017248922 -127.8437 0 578300 -127.8437 -127.8437 2.6295827e-05 -7.3775627e-05 9.1120611e-05 6.1542498e-05 -127.8437 0 578400 -127.8437 -127.8437 3.0140255e-05 3.2285986e-05 3.207479e-05 2.6059991e-05 -127.8437 0 578500 -127.8437 -127.8437 -1.0192449e-08 -3.7891163e-08 -3.801581e-08 4.5329624e-08 -127.8437 0 578600 -127.8437 -127.8437 -3.7155788e-09 4.0063842e-09 -5.7387828e-09 -9.4143378e-09 -127.8437 0 578653 -127.8437 -127.8437 2.411616e-09 1.915651e-11 9.4696084e-10 6.2687307e-09 -127.8437 0 Loop time of 3.32322 on 1 procs for 1071 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 = -127.838194058 -127.843700839 -127.843700839 Force two-norm initial, final = 0.95262 1.42421e-11 Force max component initial, final = 0.926009 1.28977e-11 Final line search alpha, max atom move = 1 1.28977e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.637 | 2.637 | 2.637 | 0.0 | 79.35 Neigh | 0.25903 | 0.25903 | 0.25903 | 0.0 | 7.79 Comm | 0.086259 | 0.086259 | 0.086259 | 0.0 | 2.60 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.03 Other | | 0.3396 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578653 -127.88907 -127.88907 -108.84369 -5.7918591 -2.6501448 -318.08907 -127.88907 0 578700 -127.89164 -127.89164 14.405262 -0.16026492 27.070191 16.30586 -127.89164 0 578800 -127.89179 -127.89179 0.13821415 0.73447739 1.2674012 -1.5872362 -127.89179 0 578900 -127.89179 -127.89179 0.27526115 0.27182593 0.36714718 0.18681035 -127.89179 0 579000 -127.89179 -127.89179 0.03599081 0.025692967 -0.0017039341 0.083983397 -127.89179 0 579100 -127.89179 -127.89179 -0.0085334526 0.00053527438 -0.028396251 0.0022606187 -127.89179 0 579200 -127.89179 -127.89179 0.0027669575 0.0011566308 0.0066748839 0.00046935779 -127.89179 0 579300 -127.89179 -127.89179 0.00029579783 0.00064957103 -0.0017753877 0.0020132101 -127.89179 0 579400 -127.89179 -127.89179 2.1782357e-05 -0.00074407881 -0.00079257493 0.0016020008 -127.89179 0 579489 -127.89179 -127.89179 1.0123752e-07 8.1890182e-08 1.1487228e-07 1.0695009e-07 -127.89179 0 Loop time of 2.66751 on 1 procs for 836 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 = -127.889070964 -127.891792324 -127.891792324 Force two-norm initial, final = 0.673126 3.74454e-10 Force max component initial, final = 0.654155 2.3618e-10 Final line search alpha, max atom move = 1 2.3618e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0417 | 2.0417 | 2.0417 | 0.0 | 76.54 Neigh | 0.2235 | 0.2235 | 0.2235 | 0.0 | 8.38 Comm | 0.10698 | 0.10698 | 0.10698 | 0.0 | 4.01 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.03 Other | | 0.2942 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 124 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579489 -127.90949 -127.90949 -43.219353 -24.803043 16.984142 -121.83916 -127.90949 0 579500 -127.90981 -127.90981 17.19512 15.83744 16.545279 19.202641 -127.90981 0 579600 -127.90988 -127.90988 -0.18907652 -0.12959614 -0.52323528 0.085601871 -127.90988 0 579700 -127.90988 -127.90988 -0.39780157 -0.56811377 -0.71111276 0.085821821 -127.90988 0 579800 -127.90988 -127.90988 -0.36841256 -0.20364839 -0.23028439 -0.6713049 -127.90988 0 579900 -127.90988 -127.90988 0.011012542 0.066228881 -0.22384838 0.19065713 -127.90988 0 580000 -127.90988 -127.90988 0.00024195687 -0.002669855 0.00083542973 0.0025602958 -127.90988 0 580075 -127.90988 -127.90988 -0.0002350207 -8.9366538e-05 -0.00029703878 -0.0003186568 -127.90988 0 Loop time of 1.7931 on 1 procs for 586 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 = -127.909491387 -127.90987788 -127.90987788 Force two-norm initial, final = 0.265138 9.88028e-07 Force max component initial, final = 0.250499 6.55168e-07 Final line search alpha, max atom move = 1 6.55168e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4839 | 1.4839 | 1.4839 | 0.0 | 82.76 Neigh | 0.0943 | 0.0943 | 0.0943 | 0.0 | 5.26 Comm | 0.068893 | 0.068893 | 0.068893 | 0.0 | 3.84 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.03 Other | | 0.1452 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 82 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 : 580075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580075 -127.89444 -127.89444 33.658125 -43.651603 38.397471 106.22851 -127.89444 0 580100 -127.89471 -127.89471 1.3890901 3.8490681 1.3326297 -1.0144275 -127.89471 0 580200 -127.89474 -127.89474 -0.010844416 0.32897117 0.22591522 -0.58741963 -127.89474 0 580300 -127.89474 -127.89474 0.0096830022 0.0064664212 0.013301394 0.009281192 -127.89474 0 580400 -127.89474 -127.89474 0.0011075672 -0.0024929863 0.0097420761 -0.0039263881 -127.89474 0 580500 -127.89474 -127.89474 9.2175713e-07 2.3767776e-05 6.4191871e-07 -2.1644423e-05 -127.89474 0 580600 -127.89474 -127.89474 -3.550343e-07 -2.7275768e-07 -2.4023513e-07 -5.5211009e-07 -127.89474 0 580700 -127.89474 -127.89474 -3.0439694e-09 -3.7856134e-09 -3.3278132e-09 -2.0184814e-09 -127.89474 0 580752 -127.89474 -127.89474 -1.0743112e-09 -2.0344819e-09 -1.8299376e-09 6.4148584e-10 -127.89474 0 Loop time of 1.98708 on 1 procs for 677 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 = -127.894442684 -127.89473764 -127.89473764 Force two-norm initial, final = 0.254721 6.13801e-12 Force max component initial, final = 0.218383 4.18316e-12 Final line search alpha, max atom move = 1 4.18316e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6724 | 1.6724 | 1.6724 | 0.0 | 84.16 Neigh | 0.047801 | 0.047801 | 0.047801 | 0.0 | 2.41 Comm | 0.088639 | 0.088639 | 0.088639 | 0.0 | 4.46 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.03 Other | | 0.1774 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 580752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580752 -127.8497 -127.8497 105.08583 -56.840659 59.362539 312.73563 -127.8497 0 580800 -127.85194 -127.85194 -6.1959083 -5.5793901 -0.61175746 -12.396578 -127.85194 0 580900 -127.85203 -127.85203 -1.4773767 -1.4058553 -1.329206 -1.6970687 -127.85203 0 581000 -127.85204 -127.85204 -0.051182641 0.1817897 -0.12014928 -0.21518834 -127.85204 0 581100 -127.85204 -127.85204 -0.042923809 -0.11674818 -0.16991856 0.15789532 -127.85204 0 581200 -127.85204 -127.85204 0.040664581 0.06199987 0.018274561 0.041719311 -127.85204 0 581300 -127.85204 -127.85204 7.3141953e-05 1.026268e-05 0.00010319236 0.00010597082 -127.85204 0 581400 -127.85204 -127.85204 5.3905626e-07 1.4337565e-06 5.726737e-07 -3.8926137e-07 -127.85204 0 581500 -127.85204 -127.85204 -1.9180619e-06 -8.7599542e-07 -4.3962852e-07 -4.4385617e-06 -127.85204 0 581600 -127.85204 -127.85204 -1.8667774e-08 -1.6721697e-08 -2.7200457e-08 -1.2081168e-08 -127.85204 0 581692 -127.85204 -127.85204 -4.8678592e-10 -1.3268332e-10 -7.0822833e-10 -6.1944612e-10 -127.85204 0 Loop time of 2.86892 on 1 procs for 940 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 = -127.849699793 -127.852038993 -127.852038993 Force two-norm initial, final = 0.6832 2.3931e-12 Force max component initial, final = 0.642966 1.45628e-12 Final line search alpha, max atom move = 1 1.45628e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3637 | 2.3637 | 2.3637 | 0.0 | 82.39 Neigh | 0.17108 | 0.17108 | 0.17108 | 0.0 | 5.96 Comm | 0.092537 | 0.092537 | 0.092537 | 0.0 | 3.23 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.017084 | 0.017084 | 0.017084 | 0.0 | 0.60 Other | | 0.2243 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 Neighbor list builds = 101 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581692 -127.78765 -127.78765 155.90296 -60.333353 68.05542 459.98682 -127.78765 0 581700 -127.7908 -127.7908 -19.495037 24.365418 -44.982788 -37.86774 -127.7908 0 581800 -127.79234 -127.79234 -0.6477288 -0.76408303 -0.83910367 -0.33999971 -127.79234 0 581900 -127.79235 -127.79235 0.15446351 0.068470585 0.21895275 0.17596719 -127.79235 0 582000 -127.79235 -127.79235 -0.0012312622 0.0320316 -0.036069754 0.00034436775 -127.79235 0 582016 -127.79235 -127.79235 0.00079851585 0.0013320654 2.4176571e-05 0.0010393055 -127.79235 0 Loop time of 1.12612 on 1 procs for 324 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 = -127.787647113 -127.792354166 -127.792354166 Force two-norm initial, final = 0.990391 6.07305e-06 Force max component initial, final = 0.945919 2.74061e-06 Final line search alpha, max atom move = 1 2.74061e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82979 | 0.82979 | 0.82979 | 0.0 | 73.69 Neigh | 0.1778 | 0.1778 | 0.1778 | 0.0 | 15.79 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 1.97 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.03 Other | | 0.09593 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 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 : 582016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582016 -127.7204 -127.7204 171.37272 -68.787081 68.890186 514.01506 -127.7204 0 582100 -127.72613 -127.72613 -5.3164981 -12.179684 10.293936 -14.063747 -127.72613 0 582200 -127.72622 -127.72622 -1.6006579 -2.3501749 -0.57788257 -1.8739162 -127.72622 0 582300 -127.72622 -127.72622 -0.16792904 -0.04963859 -0.10630899 -0.34783954 -127.72622 0 582400 -127.72622 -127.72622 0.12367995 0.014972299 0.17952396 0.17654359 -127.72622 0 582500 -127.72622 -127.72622 0.0038828137 0.0057322719 0.029482917 -0.023566748 -127.72622 0 582600 -127.72622 -127.72622 0.0056446914 0.013291988 0.0061105563 -0.00246847 -127.72622 0 582700 -127.72622 -127.72622 0.0027890808 0.0030986313 -0.003471964 0.008740575 -127.72622 0 582800 -127.72622 -127.72622 -3.1728802e-05 -0.00032237827 -0.00019954915 0.00042674101 -127.72622 0 582900 -127.72622 -127.72622 7.3275082e-08 2.5590502e-06 -2.6771211e-06 3.3789619e-07 -127.72622 0 583000 -127.72622 -127.72622 1.3819256e-10 -4.2120333e-09 1.6391649e-09 2.9874461e-09 -127.72622 0 583047 -127.72622 -127.72622 5.0447317e-10 1.4116413e-09 7.2187262e-10 -6.2009441e-10 -127.72622 0 Loop time of 3.09273 on 1 procs for 1031 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 = -127.720395393 -127.72622185 -127.72622185 Force two-norm initial, final = 1.10574 5.46744e-12 Force max component initial, final = 1.05738 2.90539e-12 Final line search alpha, max atom move = 1 2.90539e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5464 | 2.5464 | 2.5464 | 0.0 | 82.34 Neigh | 0.187 | 0.187 | 0.187 | 0.0 | 6.05 Comm | 0.085938 | 0.085938 | 0.085938 | 0.0 | 2.78 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.03 Other | | 0.2721 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 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 : 583047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583047 -127.65557 -127.65557 172.6934 -62.869619 64.457992 516.49184 -127.65557 0 583100 -127.66109 -127.66109 3.1941118 -6.9464504 10.27011 6.2586761 -127.66109 0 583200 -127.66133 -127.66133 -1.2376117 -1.094281 0.30046528 -2.9190192 -127.66133 0 583300 -127.66133 -127.66133 0.32377943 0.88617887 0.6781932 -0.59303378 -127.66133 0 583400 -127.66133 -127.66133 -0.10257655 -1.3710509 0.35690024 0.70642103 -127.66133 0 583500 -127.66133 -127.66133 0.007639548 0.061077048 0.13741526 -0.17557366 -127.66133 0 583600 -127.66133 -127.66133 -0.02839448 -0.038327935 -0.018332438 -0.028523067 -127.66133 0 583700 -127.66133 -127.66133 0.0015764394 -0.018221604 0.0018143734 0.021136549 -127.66133 0 583800 -127.66133 -127.66133 -0.00053588835 -0.0019179607 -0.0071919572 0.0075022529 -127.66133 0 583900 -127.66133 -127.66133 -5.0924276e-05 4.8224426e-05 -0.00014638344 -5.4613814e-05 -127.66133 0 584000 -127.66133 -127.66133 -3.6957481e-08 -6.2645613e-08 7.0635437e-09 -5.5290372e-08 -127.66133 0 584079 -127.66133 -127.66133 -3.0852963e-09 1.6594256e-09 -1.3135066e-09 -9.6018079e-09 -127.66133 0 Loop time of 3.02104 on 1 procs for 1032 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 = -127.655568706 -127.661334856 -127.661334856 Force two-norm initial, final = 1.10779 2.66057e-11 Force max component initial, final = 1.06287 1.97583e-11 Final line search alpha, max atom move = 1 1.97583e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4623 | 2.4623 | 2.4623 | 0.0 | 81.51 Neigh | 0.15485 | 0.15485 | 0.15485 | 0.0 | 5.13 Comm | 0.088174 | 0.088174 | 0.088174 | 0.0 | 2.92 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.03 Other | | 0.3144 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 446.655 Neighbor list builds = 77 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 : 584079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584079 -127.59764 -127.59764 157.59571 -57.995752 56.382001 474.40087 -127.59764 0 584100 -127.60188 -127.60188 -5.4280699 -59.294239 14.755644 28.254386 -127.60188 0 584200 -127.60243 -127.60243 4.1117995 5.1425756 0.36496465 6.8278582 -127.60243 0 584300 -127.60245 -127.60245 0.45982051 0.3433443 0.60040665 0.43571059 -127.60245 0 584400 -127.60246 -127.60246 0.051142105 0.11849364 0.084605612 -0.049672934 -127.60246 0 584500 -127.60246 -127.60246 0.08566621 0.095166979 0.096232549 0.065599101 -127.60246 0 584600 -127.60246 -127.60246 0.017018488 0.032741264 0.028596168 -0.010281967 -127.60246 0 584700 -127.60246 -127.60246 0.040637637 0.035200125 0.022674822 0.064037963 -127.60246 0 584800 -127.60246 -127.60246 -0.0022249025 -0.020652194 -0.010525826 0.024503312 -127.60246 0 584900 -127.60246 -127.60246 0.0025367744 0.0043687145 -0.00018848464 0.0034300932 -127.60246 0 585000 -127.60246 -127.60246 9.8991308e-07 -3.2211801e-06 -7.1618494e-06 1.3352769e-05 -127.60246 0 585100 -127.60246 -127.60246 1.2023101e-05 -2.0750555e-06 1.8582673e-05 1.9561686e-05 -127.60246 0 585200 -127.60246 -127.60246 1.2136621e-07 5.1706495e-08 1.6915267e-07 1.4323945e-07 -127.60246 0 585266 -127.60246 -127.60246 -2.0033162e-08 -4.0985747e-09 -1.4733902e-08 -4.126701e-08 -127.60246 0 Loop time of 3.61176 on 1 procs for 1187 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 = -127.597642139 -127.602457572 -127.602457572 Force two-norm initial, final = 1.01674 9.08874e-11 Force max component initial, final = 0.97664 8.49528e-11 Final line search alpha, max atom move = 1 8.49528e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8902 | 2.8902 | 2.8902 | 0.0 | 80.02 Neigh | 0.22051 | 0.22051 | 0.22051 | 0.0 | 6.11 Comm | 0.1178 | 0.1178 | 0.1178 | 0.0 | 3.26 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.03 Other | | 0.3818 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51756 ave 51756 max 51756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51756 Ave neighs/atom = 446.172 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585266 -127.54844 -127.54844 135.62935 -49.435278 46.587267 409.73606 -127.54844 0 585300 -127.55168 -127.55168 9.9285572 -8.6453906 16.74675 21.684312 -127.55168 0 585400 -127.55201 -127.55201 3.4956516 3.5286572 8.2519053 -1.2936078 -127.55201 0 585500 -127.55203 -127.55203 -0.037158606 -0.4098963 0.57745208 -0.2790316 -127.55203 0 585600 -127.55203 -127.55203 -0.10753744 -0.83299241 0.28013283 0.23024725 -127.55203 0 585700 -127.55203 -127.55203 -0.023173856 0.2692716 0.017973112 -0.35676628 -127.55203 0 585800 -127.55203 -127.55203 -0.0071505438 0.081889087 0.0064814358 -0.10982215 -127.55203 0 585900 -127.55203 -127.55203 -0.0017635364 -0.0011386032 0.0047258317 -0.0088778376 -127.55203 0 586000 -127.55203 -127.55203 -0.003693333 -0.00072261703 -0.0065300265 -0.0038273554 -127.55203 0 586100 -127.55203 -127.55203 -2.245233e-05 -4.3843392e-05 -5.0960768e-05 2.7447172e-05 -127.55203 0 586200 -127.55203 -127.55203 -2.2398374e-07 2.3736829e-07 3.2796299e-07 -1.2372825e-06 -127.55203 0 586300 -127.55203 -127.55203 7.822313e-09 6.1806962e-09 6.2393451e-09 1.1046898e-08 -127.55203 0 586400 -127.55203 -127.55203 -2.0403037e-10 -7.7608067e-10 9.9735939e-10 -8.3336984e-10 -127.55203 0 586500 -127.55203 -127.55203 3.5619331e-09 3.2967619e-09 1.5402227e-09 5.8488146e-09 -127.55203 0 586507 -127.55203 -127.55203 3.846228e-09 4.213353e-09 4.3035314e-09 3.0217997e-09 -127.55203 0 Loop time of 3.79054 on 1 procs for 1241 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 = -127.548440812 -127.552030798 -127.552030798 Force two-norm initial, final = 0.877334 1.39588e-11 Force max component initial, final = 0.843824 8.86538e-12 Final line search alpha, max atom move = 1 8.86538e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9719 | 2.9719 | 2.9719 | 0.0 | 78.40 Neigh | 0.38498 | 0.38498 | 0.38498 | 0.0 | 10.16 Comm | 0.13239 | 0.13239 | 0.13239 | 0.0 | 3.49 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.01 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.03 Other | | 0.2996 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51717 ave 51717 max 51717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51717 Ave neighs/atom = 445.836 Neighbor list builds = 146 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 : 586507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586507 -127.5089 -127.5089 109.5176 -40.377213 37.042916 331.88711 -127.5089 0 586600 -127.51125 -127.51125 -3.5487771 -0.17389709 -3.7440718 -6.7283623 -127.51125 0 586700 -127.51127 -127.51127 0.29141199 -0.2503186 0.22216256 0.902392 -127.51127 0 586800 -127.51127 -127.51127 0.10996527 0.21462847 -0.31639628 0.43166361 -127.51127 0 586900 -127.51127 -127.51127 -0.037714534 -0.16164678 -0.19722912 0.2457323 -127.51127 0 587000 -127.51127 -127.51127 -0.0010726554 -0.0011580438 -0.0040547792 0.0019948568 -127.51127 0 587100 -127.51127 -127.51127 -0.0025733363 -0.0030387103 -0.0016288984 -0.0030524002 -127.51127 0 587200 -127.51127 -127.51127 -1.8661061e-05 -4.023304e-05 1.3308482e-05 -2.9058625e-05 -127.51127 0 587300 -127.51127 -127.51127 1.4031122e-09 -7.0802689e-10 2.2341453e-09 2.6832182e-09 -127.51127 0 587400 -127.51127 -127.51127 3.4884795e-09 1.4070487e-09 7.3310815e-09 1.7273083e-09 -127.51127 0 587453 -127.51127 -127.51127 -1.8265453e-10 -4.1222051e-10 2.925061e-09 -3.0608041e-09 -127.51127 0 Loop time of 2.9754 on 1 procs for 946 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 = -127.508899169 -127.511273599 -127.511273599 Force two-norm initial, final = 0.710537 8.92238e-12 Force max component initial, final = 0.683721 6.30549e-12 Final line search alpha, max atom move = 1 6.30549e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.38 | 2.38 | 2.38 | 0.0 | 79.99 Neigh | 0.17287 | 0.17287 | 0.17287 | 0.0 | 5.81 Comm | 0.077117 | 0.077117 | 0.077117 | 0.0 | 2.59 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.03 Other | | 0.3442 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 Neighbor list builds = 113 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587453 -127.47923 -127.47923 81.632629 -31.548748 27.120151 249.32649 -127.47923 0 587500 -127.48051 -127.48051 -6.8026801 -17.136972 -10.171676 6.9006074 -127.48051 0 587600 -127.48058 -127.48058 -1.1875404 -2.4999253 -0.69536098 -0.36733481 -127.48058 0 587700 -127.48058 -127.48058 -0.048150842 0.014043008 -0.01113575 -0.14735978 -127.48058 0 587800 -127.48058 -127.48058 0.010987992 0.012441154 0.01687038 0.0036524423 -127.48058 0 587900 -127.48058 -127.48058 0.00030421118 0.00099167636 -0.00041648188 0.00033743905 -127.48058 0 588000 -127.48058 -127.48058 6.6175841e-06 8.2297039e-06 5.4697663e-06 6.153282e-06 -127.48058 0 588029 -127.48058 -127.48058 -1.3875886e-07 6.8875963e-07 -1.0251981e-06 -7.9838121e-08 -127.48058 0 Loop time of 1.7859 on 1 procs for 576 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 = -127.479228067 -127.480581907 -127.480581907 Force two-norm initial, final = 0.533887 2.65935e-09 Force max component initial, final = 0.513776 2.11297e-09 Final line search alpha, max atom move = 1 2.11297e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3997 | 1.3997 | 1.3997 | 0.0 | 78.37 Neigh | 0.16161 | 0.16161 | 0.16161 | 0.0 | 9.05 Comm | 0.06682 | 0.06682 | 0.06682 | 0.0 | 3.74 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.020633 | 0.020633 | 0.020633 | 0.0 | 1.16 Other | | 0.137 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 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 : 588029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588029 -127.45955 -127.45955 56.012846 -22.923004 19.066715 171.89483 -127.45955 0 588100 -127.46016 -127.46016 -0.92334114 -6.1556204 -10.072687 13.458284 -127.46016 0 588200 -127.46017 -127.46017 -0.41955154 -0.29537392 -0.7153419 -0.24793879 -127.46017 0 588300 -127.46017 -127.46017 -0.0038862208 0.052673305 -0.022184477 -0.04214749 -127.46017 0 588400 -127.46017 -127.46017 -6.84107e-06 -0.00013863272 0.00015782937 -3.971986e-05 -127.46017 0 588500 -127.46017 -127.46017 2.3181234e-06 -1.355308e-05 -9.9867814e-06 3.0494232e-05 -127.46017 0 588600 -127.46017 -127.46017 5.5896783e-09 -8.2224244e-08 1.5759525e-07 -5.860197e-08 -127.46017 0 588700 -127.46017 -127.46017 1.3020739e-08 1.8379132e-08 4.4393477e-09 1.6243737e-08 -127.46017 0 588775 -127.46017 -127.46017 2.7308507e-10 2.8124169e-10 5.5316047e-10 -1.5146965e-11 -127.46017 0 Loop time of 2.22546 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 = -127.459553106 -127.46017039 -127.46017039 Force two-norm initial, final = 0.367837 2.36849e-12 Force max component initial, final = 0.354289 1.14026e-12 Final line search alpha, max atom move = 1 1.14026e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8116 | 1.8116 | 1.8116 | 0.0 | 81.40 Neigh | 0.17041 | 0.17041 | 0.17041 | 0.0 | 7.66 Comm | 0.097233 | 0.097233 | 0.097233 | 0.0 | 4.37 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.03 Other | | 0.1453 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 588775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588775 -127.44983 -127.44983 27.765177 -7.1744004 7.713223 82.756709 -127.44983 0 588800 -127.44997 -127.44997 1.665599 -6.8436697 6.7860484 5.0544183 -127.44997 0 588900 -127.44999 -127.44999 -1.0906761 -1.2854227 -0.16256718 -1.8240383 -127.44999 0 589000 -127.44999 -127.44999 -0.23746882 -0.061730195 -0.67721205 0.02653579 -127.44999 0 589100 -127.44999 -127.44999 -0.053804344 -0.11733227 -0.028364907 -0.015715857 -127.44999 0 589200 -127.44999 -127.44999 0.0052477473 0.0043964971 0.011822911 -0.00047616623 -127.44999 0 589300 -127.44999 -127.44999 -7.217481e-06 1.1356028e-05 -1.0785177e-05 -2.2223294e-05 -127.44999 0 589400 -127.44999 -127.44999 -1.2568172e-06 -1.2046647e-06 -8.8536408e-07 -1.6804229e-06 -127.44999 0 589500 -127.44999 -127.44999 -1.1384575e-08 -5.2336536e-09 -2.4649291e-08 -4.2707796e-09 -127.44999 0 589577 -127.44999 -127.44999 -4.5398589e-10 -4.6200125e-10 -5.0280027e-10 -3.9715615e-10 -127.44999 0 Loop time of 2.06546 on 1 procs for 802 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 = -127.449832783 -127.449986712 -127.449986712 Force two-norm initial, final = 0.176201 2.3027e-12 Force max component initial, final = 0.170593 1.03653e-12 Final line search alpha, max atom move = 1 1.03653e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7004 | 1.7004 | 1.7004 | 0.0 | 82.33 Neigh | 0.062185 | 0.062185 | 0.062185 | 0.0 | 3.01 Comm | 0.042059 | 0.042059 | 0.042059 | 0.0 | 2.04 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.04 Other | | 0.2597 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51717 ave 51717 max 51717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51717 Ave neighs/atom = 445.836 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 : 589577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589577 -127.44997 -127.44997 -2.3382282 -1.9014597 -2.7970013 -2.3162237 -127.44997 0 589600 -127.44997 -127.44997 -0.27664542 -0.57276829 0.030077346 -0.2872453 -127.44997 0 589700 -127.44997 -127.44997 -0.0044944308 -0.0050220355 -0.0034961718 -0.0049650852 -127.44997 0 589800 -127.44997 -127.44997 -4.5434453e-06 1.6440108e-05 -1.1903806e-05 -1.8166637e-05 -127.44997 0 589900 -127.44997 -127.44997 -2.2753789e-08 -3.5670153e-08 -8.5042014e-09 -2.4087012e-08 -127.44997 0 589935 -127.44997 -127.44997 9.0534152e-10 1.9520128e-08 8.4036486e-10 -1.7644468e-08 -127.44997 0 Loop time of 0.513949 on 1 procs for 358 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.44997273 -127.449972773 -127.449972773 Force two-norm initial, final = 0.00845561 1.6432e-10 Force max component initial, final = 0.0057661 4.07372e-11 Final line search alpha, max atom move = 1 4.07372e-11 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4419 | 0.4419 | 0.4419 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017579 | 0.017579 | 0.017579 | 0.0 | 3.42 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.07 Other | | 0.05402 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589935 -127.46003 -127.46003 -26.273873 11.624143 -9.9558377 -80.489923 -127.46003 0 590000 -127.46017 -127.46017 -0.2623627 0.16165483 0.1477224 -1.0964653 -127.46017 0 590100 -127.46017 -127.46017 0.50209462 0.81555726 -0.23233183 0.92305842 -127.46017 0 590200 -127.46017 -127.46017 0.68380301 0.79921873 -0.16429138 1.4164817 -127.46017 0 590300 -127.46017 -127.46017 0.085411452 0.15781113 -0.010461004 0.10888423 -127.46017 0 590352 -127.46017 -127.46017 0.0039897611 -0.00039483505 0.008092678 0.0042714403 -127.46017 0 Loop time of 0.997151 on 1 procs for 417 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 = -127.46002746 -127.460173266 -127.460173266 Force two-norm initial, final = 0.172834 2.03465e-05 Force max component initial, final = 0.165932 1.66822e-05 Final line search alpha, max atom move = 1 1.66822e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85056 | 0.85056 | 0.85056 | 0.0 | 85.30 Neigh | 0.036046 | 0.036046 | 0.036046 | 0.0 | 3.61 Comm | 0.032449 | 0.032449 | 0.032449 | 0.0 | 3.25 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.04 Other | | 0.07761 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 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 : 590352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590352 -127.48 -127.48 -52.441656 20.669177 -17.130481 -160.86366 -127.48 0 590400 -127.48055 -127.48055 -14.536533 -8.6527081 -25.535068 -9.4218214 -127.48055 0 590500 -127.48058 -127.48058 -2.8302466 -2.6563518 -3.0542413 -2.7801466 -127.48058 0 590600 -127.48058 -127.48058 0.55637399 0.2367233 0.19805612 1.2343426 -127.48058 0 590700 -127.48058 -127.48058 -0.24299303 -0.5246692 0.43874543 -0.64305532 -127.48058 0 590800 -127.48058 -127.48058 -0.0063503757 -0.070664609 -0.042242659 0.093856141 -127.48058 0 590900 -127.48058 -127.48058 -0.029738331 -0.035186552 -0.021870216 -0.032158224 -127.48058 0 591000 -127.48058 -127.48058 -0.010848347 0.046702072 -0.015684801 -0.063562313 -127.48058 0 591100 -127.48058 -127.48058 0.0007019028 -0.00017276252 -0.0027438768 0.0050223478 -127.48058 0 591200 -127.48058 -127.48058 0.00075608776 0.001488157 0.0011069032 -0.0003267969 -127.48058 0 591300 -127.48058 -127.48058 9.3960439e-05 0.00013604048 9.6888167e-05 4.8952666e-05 -127.48058 0 591400 -127.48058 -127.48058 3.6916071e-05 -5.1755675e-05 -7.7112982e-05 0.00023961687 -127.48058 0 591483 -127.48058 -127.48058 -1.2898627e-10 7.2486504e-11 -1.496735e-09 1.0372897e-09 -127.48058 0 Loop time of 2.3474 on 1 procs for 1131 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -127.479998884 -127.480582144 -127.480582144 Force two-norm initial, final = 0.343936 1.94513e-11 Force max component initial, final = 0.3316 3.76648e-12 Final line search alpha, max atom move = 0.5 1.88324e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8819 | 1.8819 | 1.8819 | 0.0 | 80.17 Neigh | 0.12406 | 0.12406 | 0.12406 | 0.0 | 5.29 Comm | 0.0956 | 0.0956 | 0.0956 | 0.0 | 4.07 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.05 Other | | 0.2445 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51741 ave 51741 max 51741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51741 Ave neighs/atom = 446.043 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 : 591483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591483 -127.50992 -127.50992 -75.222462 28.517804 -24.565534 -229.61966 -127.50992 0 591500 -127.51101 -127.51101 -12.257834 19.418923 -37.659637 -18.532787 -127.51101 0 591600 -127.51119 -127.51119 -2.5129984 -2.152818 -2.0206869 -3.3654903 -127.51119 0 591700 -127.51119 -127.51119 0.14543689 -0.79144981 1.8156971 -0.58793663 -127.51119 0 591800 -127.51119 -127.51119 -0.061856466 -0.045302292 -0.10256948 -0.037697623 -127.51119 0 591900 -127.51119 -127.51119 0.047284454 0.07139928 0.018542631 0.051911452 -127.51119 0 592000 -127.51119 -127.51119 0.0051234059 0.0051534257 0.0018881284 0.0083286636 -127.51119 0 592100 -127.51119 -127.51119 4.7916129e-06 -5.1747989e-06 1.9266964e-05 2.8267407e-07 -127.51119 0 592200 -127.51119 -127.51119 5.4427576e-08 9.3753578e-09 1.9172462e-08 1.3473491e-07 -127.51119 0 592300 -127.51119 -127.51119 -7.7175952e-09 -8.5817151e-09 -1.3387391e-09 -1.3232331e-08 -127.51119 0 592400 -127.51119 -127.51119 1.6510428e-09 2.662816e-09 8.500682e-10 1.4402442e-09 -127.51119 0 592461 -127.51119 -127.51119 9.7950148e-11 5.4793129e-10 1.9882227e-10 -4.5290311e-10 -127.51119 0 Loop time of 2.44167 on 1 procs for 978 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 = -127.509923395 -127.511193404 -127.511193404 Force two-norm initial, final = 0.491416 2.13223e-12 Force max component initial, final = 0.473265 1.12907e-12 Final line search alpha, max atom move = 1 1.12907e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0158 | 2.0158 | 2.0158 | 0.0 | 82.56 Neigh | 0.065176 | 0.065176 | 0.065176 | 0.0 | 2.67 Comm | 0.082722 | 0.082722 | 0.082722 | 0.0 | 3.39 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.04 Other | | 0.2767 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51781 ave 51781 max 51781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51781 Ave neighs/atom = 446.388 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 : 592461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592461 -127.54969 -127.54969 -99.717211 33.681529 -33.401598 -299.43156 -127.54969 0 592500 -127.55178 -127.55178 12.524488 14.350672 -19.236835 42.459626 -127.55178 0 592600 -127.55189 -127.55189 -5.898378 -10.433218 -13.208764 5.9468483 -127.55189 0 592700 -127.5519 -127.5519 -0.09831767 -0.097219271 0.052366429 -0.25010017 -127.5519 0 592800 -127.5519 -127.5519 -0.068266775 -0.23228212 0.1274055 -0.099923706 -127.5519 0 592900 -127.5519 -127.5519 -0.023049672 -0.03318465 -0.018421478 -0.017542887 -127.5519 0 593000 -127.5519 -127.5519 -0.0024672328 0.009567589 -0.0097680824 -0.0072012052 -127.5519 0 593100 -127.5519 -127.5519 -0.0019526037 -0.0026117383 -0.0009145542 -0.0023315188 -127.5519 0 593200 -127.5519 -127.5519 0.00012596986 0.00012785913 0.00012596166 0.00012408879 -127.5519 0 593300 -127.5519 -127.5519 1.597846e-08 6.8070918e-09 2.8781975e-08 1.2346314e-08 -127.5519 0 593322 -127.5519 -127.5519 1.5865008e-10 5.6932922e-09 -4.7305611e-09 -4.867809e-10 -127.5519 0 Loop time of 1.73107 on 1 procs for 861 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 = -127.549694013 -127.551896175 -127.551896175 Force two-norm initial, final = 0.640289 1.90752e-11 Force max component initial, final = 0.617027 1.17283e-11 Final line search alpha, max atom move = 1 1.17283e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.374 | 1.374 | 1.374 | 0.0 | 79.37 Neigh | 0.10637 | 0.10637 | 0.10637 | 0.0 | 6.14 Comm | 0.050443 | 0.050443 | 0.050443 | 0.0 | 2.91 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.05 Other | | 0.1992 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51820 ave 51820 max 51820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51820 Ave neighs/atom = 446.724 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 : 593322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593322 -127.59902 -127.59902 -117.20245 44.981482 -38.105395 -358.48343 -127.59902 0 593400 -127.6022 -127.6022 7.7484793 25.36083 11.741478 -13.85687 -127.6022 0 593500 -127.60227 -127.60227 -2.0852303 -2.44136 -0.97625617 -2.8380748 -127.60227 0 593600 -127.60227 -127.60227 -0.018612141 0.13280877 -0.62794057 0.43929539 -127.60227 0 593700 -127.60227 -127.60227 0.024477397 -0.5336133 0.39693867 0.21010681 -127.60227 0 593800 -127.60227 -127.60227 0.004574033 0.0018959157 -0.00054135833 0.012367542 -127.60227 0 593855 -127.60227 -127.60227 -0.029239219 -0.023307206 -0.023901806 -0.040508644 -127.60227 0 Loop time of 1.46834 on 1 procs for 533 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 = -127.599016058 -127.602274627 -127.602274627 Force two-norm initial, final = 0.767578 0.000108621 Force max component initial, final = 0.738513 8.3454e-05 Final line search alpha, max atom move = 1 8.3454e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.101 | 1.101 | 1.101 | 0.0 | 74.98 Neigh | 0.13989 | 0.13989 | 0.13989 | 0.0 | 9.53 Comm | 0.081457 | 0.081457 | 0.081457 | 0.0 | 5.55 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.04 Other | | 0.1453 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 138 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 : 593855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593855 -127.65679 -127.65679 -135.63627 49.658135 -46.06477 -410.50217 -127.65679 0 593900 -127.66087 -127.66087 -11.754693 -1.8177747 -20.069271 -13.377032 -127.66087 0 594000 -127.66113 -127.66113 1.0359321 1.7606449 0.55651695 0.7906344 -127.66113 0 594100 -127.66113 -127.66113 0.22138186 0.94685775 -0.45958708 0.1768749 -127.66113 0 594200 -127.66113 -127.66113 -0.39156991 -0.45415578 -0.85811266 0.13755871 -127.66113 0 594300 -127.66113 -127.66113 -0.13316352 -0.19530088 -0.09059101 -0.11359866 -127.66113 0 594400 -127.66113 -127.66113 0.070751417 0.034089314 0.11372724 0.064437694 -127.66113 0 594500 -127.66113 -127.66113 0.059788672 0.030843993 0.079044931 0.069477093 -127.66113 0 594600 -127.66113 -127.66113 -0.0037397966 -0.0046890646 -0.0026228709 -0.0039074541 -127.66113 0 594700 -127.66113 -127.66113 -0.0011113805 -0.0008756833 0.0015960736 -0.0040545318 -127.66113 0 594800 -127.66113 -127.66113 -5.1111411e-06 -4.3955916e-06 -1.7828835e-05 6.8910037e-06 -127.66113 0 594859 -127.66113 -127.66113 5.4157072e-07 1.9667588e-08 2.8654955e-07 1.318495e-06 -127.66113 0 Loop time of 3.42094 on 1 procs for 1004 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 = -127.656792452 -127.661133722 -127.661133722 Force two-norm initial, final = 0.878953 2.82509e-09 Force max component initial, final = 0.845408 2.71547e-09 Final line search alpha, max atom move = 1 2.71547e-09 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.738 | 2.738 | 2.738 | 0.0 | 80.04 Neigh | 0.22208 | 0.22208 | 0.22208 | 0.0 | 6.49 Comm | 0.1372 | 0.1372 | 0.1372 | 0.0 | 4.01 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.03 Other | | 0.3222 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51852 ave 51852 max 51852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51852 Ave neighs/atom = 447 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594859 -127.72083 -127.72083 -149.95492 51.843613 -54.063231 -447.64516 -127.72083 0 594900 -127.72571 -127.72571 3.2009802 -8.0246435 -17.120829 34.748413 -127.72571 0 595000 -127.72601 -127.72601 1.1767987 3.6366718 -1.4469718 1.3406961 -127.72601 0 595100 -127.72601 -127.72601 0.046420228 0.65415967 -0.33069168 -0.18420731 -127.72601 0 595200 -127.72601 -127.72601 -0.43913562 -0.36922928 -0.7963107 -0.15186688 -127.72601 0 595300 -127.72601 -127.72601 0.28169754 0.18492189 0.38773079 0.27243995 -127.72601 0 595400 -127.72601 -127.72601 0.0002292761 -0.00014763924 -9.9127149e-05 0.00093459469 -127.72601 0 595500 -127.72601 -127.72601 -1.2782223e-05 8.8988432e-05 -4.8227001e-05 -7.91081e-05 -127.72601 0 595600 -127.72601 -127.72601 -1.6955472e-07 5.006818e-07 -7.728096e-07 -2.3653635e-07 -127.72601 0 595700 -127.72601 -127.72601 1.443637e-08 4.7628305e-08 -1.9400365e-08 1.5081171e-08 -127.72601 0 595800 -127.72601 -127.72601 1.0812915e-09 1.1301099e-09 4.0424204e-10 1.7095227e-09 -127.72601 0 595818 -127.72601 -127.72601 8.4169728e-10 1.3154171e-09 8.0098692e-10 4.0868786e-10 -127.72601 0 Loop time of 2.86771 on 1 procs for 959 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 = -127.720828407 -127.726012077 -127.726012077 Force two-norm initial, final = 0.958404 3.47066e-12 Force max component initial, final = 0.921567 2.70668e-12 Final line search alpha, max atom move = 1 2.70668e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1827 | 2.1827 | 2.1827 | 0.0 | 76.11 Neigh | 0.22258 | 0.22258 | 0.22258 | 0.0 | 7.76 Comm | 0.071953 | 0.071953 | 0.071953 | 0.0 | 2.51 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.04 Other | | 0.3891 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51976 ave 51976 max 51976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51976 Ave neighs/atom = 448.069 Neighbor list builds = 114 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 : 595818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595818 -127.78696 -127.78696 -149.21782 54.38078 -58.118554 -443.91568 -127.78696 0 595900 -127.79218 -127.79218 -4.2860018 -5.5063308 8.9128348 -16.264509 -127.79218 0 596000 -127.79222 -127.79222 -0.30427913 -0.33336756 -0.25700074 -0.32246908 -127.79222 0 596100 -127.79222 -127.79222 -0.52790521 -0.84450354 -0.35168152 -0.38753058 -127.79222 0 596200 -127.79222 -127.79222 0.051982405 0.0865777 0.24243549 -0.17306598 -127.79222 0 596300 -127.79222 -127.79222 0.10720538 0.35574783 0.060161931 -0.094293612 -127.79222 0 596400 -127.79222 -127.79222 0.0059036007 0.0044486639 0.0081122888 0.0051498493 -127.79222 0 596500 -127.79222 -127.79222 0.0037455503 0.0022133527 0.0055872994 0.0034359986 -127.79222 0 596600 -127.79222 -127.79222 -3.6039538e-06 -4.4875987e-06 -4.2537962e-06 -2.0704665e-06 -127.79222 0 596700 -127.79222 -127.79222 2.0587689e-08 1.9580633e-08 2.8594779e-08 1.3587654e-08 -127.79222 0 596800 -127.79222 -127.79222 2.058342e-10 5.1173475e-10 4.0065543e-11 6.5702323e-11 -127.79222 0 596811 -127.79222 -127.79222 2.8558082e-09 6.4933888e-09 -2.9596121e-09 5.033648e-09 -127.79222 0 Loop time of 2.03275 on 1 procs for 993 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 = -127.786958219 -127.792218349 -127.792218349 Force two-norm initial, final = 0.952896 1.80142e-11 Force max component initial, final = 0.913528 1.33557e-11 Final line search alpha, max atom move = 1 1.33557e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6518 | 1.6518 | 1.6518 | 0.0 | 81.26 Neigh | 0.10629 | 0.10629 | 0.10629 | 0.0 | 5.23 Comm | 0.071171 | 0.071171 | 0.071171 | 0.0 | 3.50 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.01278 | 0.01278 | 0.01278 | 0.0 | 0.63 Other | | 0.1905 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 109 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596811 -127.84774 -127.84774 -135.35887 52.433085 -59.901925 -398.60776 -127.84774 0 596900 -127.85198 -127.85198 -3.4455306 -0.51467138 -7.9109154 -1.911005 -127.85198 0 597000 -127.85203 -127.85203 -1.7962052 -2.5359773 -1.1519184 -1.7007198 -127.85203 0 597100 -127.85203 -127.85203 -0.40883256 -0.64883386 -0.19694601 -0.38071781 -127.85203 0 597200 -127.85203 -127.85203 0.025493961 -0.077731975 0.11153211 0.042681751 -127.85203 0 597300 -127.85203 -127.85203 -0.0093549344 -0.022838406 -0.013832239 0.0086058413 -127.85203 0 597327 -127.85203 -127.85203 0.00056104649 -0.00019565178 0.0010225304 0.00085626085 -127.85203 0 Loop time of 1.63609 on 1 procs for 516 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 = -127.847735645 -127.852027697 -127.852027697 Force two-norm initial, final = 0.858809 3.83233e-06 Force max component initial, final = 0.819978 2.10293e-06 Final line search alpha, max atom move = 1 2.10293e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 78.25 Neigh | 0.15226 | 0.15226 | 0.15226 | 0.0 | 9.31 Comm | 0.055459 | 0.055459 | 0.055459 | 0.0 | 3.39 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.03 Other | | 0.1474 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 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 : 597327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597327 -127.8928 -127.8928 -98.414269 47.053683 -53.7083 -288.58819 -127.8928 0 597400 -127.89494 -127.89494 11.262602 22.686382 13.799289 -2.6978666 -127.89494 0 597500 -127.89503 -127.89503 0.27963562 -5.1099276 3.9472086 2.0016259 -127.89503 0 597600 -127.89503 -127.89503 0.13014103 -0.33722225 0.34527168 0.38237367 -127.89503 0 597700 -127.89503 -127.89503 0.11976854 -0.19393114 0.49712236 0.056114391 -127.89503 0 597800 -127.89503 -127.89503 0.019991768 -0.031288042 0.11259117 -0.021327827 -127.89503 0 597900 -127.89503 -127.89503 0.024824434 0.047863403 -0.0067959623 0.033405861 -127.89503 0 598000 -127.89503 -127.89503 0.02760422 0.018132403 0.028056172 0.036624086 -127.89503 0 598100 -127.89503 -127.89503 -0.0078730164 -0.0036231807 -0.012140873 -0.0078549955 -127.89503 0 598200 -127.89503 -127.89503 -0.0027758471 0.0099430498 0.0025977082 -0.020868299 -127.89503 0 598300 -127.89503 -127.89503 -3.2618787e-05 -1.1300339e-05 -0.00024678854 0.00016023251 -127.89503 0 598400 -127.89503 -127.89503 -0.00043742648 0.00014795069 -0.00099917083 -0.00046105932 -127.89503 0 598500 -127.89503 -127.89503 -9.1760533e-10 4.2935677e-09 -5.2694688e-09 -1.7769149e-09 -127.89503 0 598598 -127.89503 -127.89503 -2.3939285e-09 -3.6240802e-09 -2.4973294e-09 -1.0603758e-09 -127.89503 0 Loop time of 3.30638 on 1 procs for 1271 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 = -127.892798491 -127.895032428 -127.895032428 Force two-norm initial, final = 0.627946 1.12895e-11 Force max component initial, final = 0.593456 7.44979e-12 Final line search alpha, max atom move = 1 7.44979e-12 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5739 | 2.5739 | 2.5739 | 0.0 | 77.84 Neigh | 0.30195 | 0.30195 | 0.30195 | 0.0 | 9.13 Comm | 0.099195 | 0.099195 | 0.099195 | 0.0 | 3.00 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.04 Other | | 0.3299 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 172 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 : 598598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598598 -127.91021 -127.91021 -34.520689 40.965846 -38.811505 -105.71641 -127.91021 0 598600 -127.91023 -127.91023 -13.091468 -19.100951 -16.042005 -4.1314472 -127.91023 0 598700 -127.91051 -127.91051 0.94074453 1.9746605 0.807604 0.039969123 -127.91051 0 598800 -127.91051 -127.91051 -0.49468533 0.60320703 -0.91608828 -1.1711747 -127.91051 0 598900 -127.91051 -127.91051 0.36235735 0.50066816 0.19861772 0.38778617 -127.91051 0 599000 -127.91051 -127.91051 0.00071742914 0.013656465 -0.034036473 0.022532296 -127.91051 0 599100 -127.91051 -127.91051 -0.00040527924 -0.00032200689 0.00043148276 -0.0013253136 -127.91051 0 599200 -127.91051 -127.91051 -0.00013570891 -8.6955242e-05 -0.00016666206 -0.00015350941 -127.91051 0 599300 -127.91051 -127.91051 -3.3564178e-07 9.8708626e-07 -8.2644927e-07 -1.1675623e-06 -127.91051 0 599400 -127.91051 -127.91051 1.2787883e-09 -9.6159539e-10 9.2165485e-10 3.8763053e-09 -127.91051 0 599428 -127.91051 -127.91051 2.0416189e-09 3.1589511e-09 -8.7245031e-09 1.1690409e-08 -127.91051 0 Loop time of 1.81083 on 1 procs for 830 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 = -127.910207935 -127.910513525 -127.910513525 Force two-norm initial, final = 0.252201 3.14993e-11 Force max component initial, final = 0.217346 2.40354e-11 Final line search alpha, max atom move = 1 2.40354e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4691 | 1.4691 | 1.4691 | 0.0 | 81.13 Neigh | 0.047811 | 0.047811 | 0.047811 | 0.0 | 2.64 Comm | 0.087914 | 0.087914 | 0.087914 | 0.0 | 4.85 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.05 Other | | 0.2049 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51991 ave 51991 max 51991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51991 Ave neighs/atom = 448.198 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 : 599428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599428 -127.89242 -127.89242 43.71951 26.300907 -18.232502 123.09012 -127.89242 0 599500 -127.89278 -127.89278 -0.60274548 -2.6024479 0.84069727 -0.046485774 -127.89278 0 599600 -127.89279 -127.89279 0.40405162 0.37581724 -0.088878363 0.92521597 -127.89279 0 599700 -127.89279 -127.89279 -0.039205933 -0.025749833 -0.066617483 -0.025250483 -127.89279 0 599800 -127.89279 -127.89279 -0.03128767 -0.1139226 -0.019388369 0.039447963 -127.89279 0 599900 -127.89279 -127.89279 -3.0995613e-05 -0.0038413507 0.0018061466 0.0019422173 -127.89279 0 600000 -127.89279 -127.89279 -0.00045899361 -0.0004535452 -0.0005490462 -0.00037438944 -127.89279 0 600100 -127.89279 -127.89279 0.00056516911 0.00028483535 0.00052439915 0.00088627282 -127.89279 0 600200 -127.89279 -127.89279 -2.6823307e-07 -2.6568497e-07 -1.3196678e-07 -4.0704746e-07 -127.89279 0 600283 -127.89279 -127.89279 2.013539e-09 2.9497053e-09 -1.1493843e-10 3.2058502e-09 -127.89279 0 Loop time of 2.63145 on 1 procs for 855 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 = -127.892415603 -127.892788972 -127.892788972 Force two-norm initial, final = 0.26862 1.71596e-11 Force max component initial, final = 0.253045 6.59036e-12 Final line search alpha, max atom move = 1 6.59036e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0851 | 2.0851 | 2.0851 | 0.0 | 79.24 Neigh | 0.15301 | 0.15301 | 0.15301 | 0.0 | 5.81 Comm | 0.11227 | 0.11227 | 0.11227 | 0.0 | 4.27 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.017015 | 0.017015 | 0.017015 | 0.0 | 0.65 Other | | 0.2639 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 600283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600283 -127.84201 -127.84201 122.50894 10.944542 4.1009536 352.48133 -127.84201 0 600300 -127.84447 -127.84447 -8.632415 -10.714174 -3.1273759 -12.055695 -127.84447 0 600400 -127.8449 -127.8449 8.715072 12.56015 13.290757 0.29430918 -127.8449 0 600500 -127.84491 -127.84491 -1.5185526 -1.4069489 -2.817905 -0.33080394 -127.84491 0 600600 -127.84491 -127.84491 0.2442737 0.29648386 0.1045836 0.33175364 -127.84491 0 600700 -127.84491 -127.84491 0.00024014938 -0.001470312 -0.00073915137 0.0029299116 -127.84491 0 600800 -127.84491 -127.84491 2.9092088e-06 -4.4468956e-05 -2.9602393e-05 8.2798975e-05 -127.84491 0 600900 -127.84491 -127.84491 -3.5537105e-06 -7.9097669e-06 3.1221135e-06 -5.8734781e-06 -127.84491 0 601000 -127.84491 -127.84491 2.3473323e-08 -1.4354743e-07 4.2487246e-08 1.7148015e-07 -127.84491 0 601002 -127.84491 -127.84491 9.7108635e-09 1.5336979e-08 6.3544928e-10 1.3160162e-08 -127.84491 0 Loop time of 2.21107 on 1 procs for 719 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 = -127.842009501 -127.844906651 -127.844906651 Force two-norm initial, final = 0.746119 6.45268e-11 Force max component initial, final = 0.72469 3.15429e-11 Final line search alpha, max atom move = 1 3.15429e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7882 | 1.7882 | 1.7882 | 0.0 | 80.87 Neigh | 0.136 | 0.136 | 0.136 | 0.0 | 6.15 Comm | 0.057621 | 0.057621 | 0.057621 | 0.0 | 2.61 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.013535 | 0.013535 | 0.013535 | 0.0 | 0.61 Other | | 0.2155 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 601002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601002 -127.77067 -127.77067 178.33791 -12.178963 21.377893 525.8148 -127.77067 0 601100 -127.77676 -127.77676 1.4942731 1.174339 -4.2147521 7.5232325 -127.77676 0 601200 -127.77677 -127.77677 0.031199624 0.012213531 0.18228312 -0.10089778 -127.77677 0 601300 -127.77677 -127.77677 -0.45480368 -1.1771037 -0.046307753 -0.14099959 -127.77677 0 601400 -127.77677 -127.77677 -0.078393212 -0.098701425 -0.12796917 -0.0085090421 -127.77677 0 601500 -127.77677 -127.77677 -0.002331182 0.0016998577 0.011369379 -0.020062783 -127.77677 0 601600 -127.77677 -127.77677 -0.014664274 -0.014663569 -0.016570428 -0.012758825 -127.77677 0 601700 -127.77677 -127.77677 -0.0022764039 0.011191639 -0.0083739326 -0.0096469186 -127.77677 0 601800 -127.77677 -127.77677 -1.8558454e-05 -4.6112933e-05 -1.0493651e-05 9.3122366e-07 -127.77677 0 601900 -127.77677 -127.77677 -1.007702e-06 3.1253383e-06 -4.9915654e-06 -1.1568789e-06 -127.77677 0 602000 -127.77677 -127.77677 -6.3302245e-08 -8.8465003e-09 -4.2314612e-08 -1.3874562e-07 -127.77677 0 602100 -127.77677 -127.77677 1.0256994e-08 -8.8868389e-09 2.7653221e-08 1.20046e-08 -127.77677 0 602200 -127.77677 -127.77677 4.1387595e-10 -6.4434843e-10 -1.2788709e-09 3.1648472e-09 -127.77677 0 602205 -127.77677 -127.77677 -4.100817e-10 6.4006091e-10 1.5112715e-09 -3.3815775e-09 -127.77677 0 Loop time of 3.57769 on 1 procs for 1203 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 = -127.770668949 -127.776771576 -127.776771576 Force two-norm initial, final = 1.11323 7.80295e-12 Force max component initial, final = 1.08134 6.95367e-12 Final line search alpha, max atom move = 1 6.95367e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0113 | 3.0113 | 3.0113 | 0.0 | 84.17 Neigh | 0.14531 | 0.14531 | 0.14531 | 0.0 | 4.06 Comm | 0.13775 | 0.13775 | 0.13775 | 0.0 | 3.85 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.03 Other | | 0.2818 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 602205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602205 -127.69149 -127.69149 208.12408 -23.293427 31.23975 616.42591 -127.69149 0 602300 -127.69944 -127.69944 9.0267671 32.12215 -17.863829 12.82198 -127.69944 0 602400 -127.69958 -127.69958 0.20015624 1.6480434 0.41534018 -1.4629149 -127.69958 0 602500 -127.69959 -127.69959 -0.44450181 -2.0370583 0.081185759 0.62236713 -127.69959 0 602600 -127.69959 -127.69959 0.10413057 0.12708119 0.096155782 0.089154736 -127.69959 0 602700 -127.69959 -127.69959 -0.10361776 -0.066433897 -0.074313646 -0.17010573 -127.69959 0 602800 -127.69959 -127.69959 0.028771927 0.12221737 0.033946974 -0.069848557 -127.69959 0 602900 -127.69959 -127.69959 0.039085739 0.029474355 0.053754581 0.034028281 -127.69959 0 602997 -127.69959 -127.69959 -6.6191352e-06 -0.00010642503 -0.00011571368 0.00020228131 -127.69959 0 Loop time of 2.62333 on 1 procs for 792 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 = -127.691485494 -127.699590198 -127.699590198 Force two-norm initial, final = 1.30597 1.1108e-06 Force max component initial, final = 1.26816 4.16121e-07 Final line search alpha, max atom move = 1 4.16121e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9351 | 1.9351 | 1.9351 | 0.0 | 73.77 Neigh | 0.37329 | 0.37329 | 0.37329 | 0.0 | 14.23 Comm | 0.11944 | 0.11944 | 0.11944 | 0.0 | 4.55 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.03 Other | | 0.1945 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51838 ave 51838 max 51838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51838 Ave neighs/atom = 446.879 Neighbor list builds = 194 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602997 -127.6137 -127.6137 209.77209 -37.509855 34.44314 632.38299 -127.6137 0 603000 -127.61449 -127.61449 189.59407 106.83892 71.632185 390.31111 -127.61449 0 603100 -127.62204 -127.62204 8.0522973 25.958713 14.466325 -16.268147 -127.62204 0 603200 -127.62209 -127.62209 0.36665033 0.93875309 0.068216101 0.092981804 -127.62209 0 603300 -127.62209 -127.62209 0.07302605 0.41486009 -0.2205881 0.02480616 -127.62209 0 603400 -127.62209 -127.62209 -0.13552075 0.0047194057 -0.15418917 -0.25709247 -127.62209 0 603500 -127.62209 -127.62209 0.095438047 0.080687655 0.058195538 0.14743095 -127.62209 0 603600 -127.62209 -127.62209 -0.0027447834 -0.011080675 0.00049556129 0.0023507632 -127.62209 0 603700 -127.62209 -127.62209 0.00079763901 0.0024075283 0.0018719818 -0.0018865931 -127.62209 0 603800 -127.62209 -127.62209 -4.1180956e-05 0.00022293552 -0.00039417201 4.7693617e-05 -127.62209 0 603812 -127.62209 -127.62209 -2.9634749e-05 -0.00022671431 -0.00030573205 0.00044354211 -127.62209 0 Loop time of 2.51761 on 1 procs for 815 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 = -127.613704814 -127.622087307 -127.622087307 Force two-norm initial, final = 1.3413 1.20687e-06 Force max component initial, final = 1.30158 9.12855e-07 Final line search alpha, max atom move = 1 9.12855e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9202 | 1.9202 | 1.9202 | 0.0 | 76.27 Neigh | 0.21864 | 0.21864 | 0.21864 | 0.0 | 8.68 Comm | 0.10124 | 0.10124 | 0.10124 | 0.0 | 4.02 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.03 Other | | 0.2764 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51801 ave 51801 max 51801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51801 Ave neighs/atom = 446.56 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 : 603812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603812 -127.58821 -127.58821 84.103691 18.919265 -21.671664 255.06347 -127.58821 0 603900 -127.58962 -127.58962 2.7019242 1.974561 4.1546637 1.9765478 -127.58962 0 604000 -127.58965 -127.58965 -0.53699934 -0.39197893 -1.4380569 0.21903784 -127.58965 0 604100 -127.58965 -127.58965 0.13942692 0.1494191 0.10733585 0.16152579 -127.58965 0 604200 -127.58965 -127.58965 0.061317861 0.075811146 0.12549109 -0.017348648 -127.58965 0 604300 -127.58965 -127.58965 0.035954595 0.021807907 0.067066669 0.01898921 -127.58965 0 604400 -127.58965 -127.58965 0.00032873812 0.028210487 -0.010757734 -0.016466539 -127.58965 0 604500 -127.58965 -127.58965 -0.0026352992 -0.00091798018 -0.00060382714 -0.0063840903 -127.58965 0 604600 -127.58965 -127.58965 -0.0015979647 -0.0019198468 -0.0013772629 -0.0014967845 -127.58965 0 604700 -127.58965 -127.58965 -3.703236e-06 -3.9625591e-06 -3.3189937e-06 -3.8281552e-06 -127.58965 0 604741 -127.58965 -127.58965 9.8036297e-08 1.1957046e-07 5.4908281e-08 1.1963015e-07 -127.58965 0 Loop time of 2.771 on 1 procs for 929 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 = -127.588207193 -127.589652135 -127.589652135 Force two-norm initial, final = 0.542473 3.70583e-10 Force max component initial, final = 0.525222 2.46336e-10 Final line search alpha, max atom move = 1 2.46336e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2585 | 2.2585 | 2.2585 | 0.0 | 81.50 Neigh | 0.19471 | 0.19471 | 0.19471 | 0.0 | 7.03 Comm | 0.07368 | 0.07368 | 0.07368 | 0.0 | 2.66 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.017115 | 0.017115 | 0.017115 | 0.0 | 0.62 Other | | 0.2268 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51762 ave 51762 max 51762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51762 Ave neighs/atom = 446.224 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 : 604741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604741 -127.50887 -127.50887 201.63969 -40.655781 26.45781 619.11704 -127.50887 0 604800 -127.51636 -127.51636 -28.952989 -44.507177 -13.294469 -29.057322 -127.51636 0 604900 -127.51666 -127.51666 -0.70432072 1.5960265 -0.67278862 -3.0362 -127.51666 0 605000 -127.51666 -127.51666 -0.052456105 -0.12669383 0.54611494 -0.57678942 -127.51666 0 605100 -127.51667 -127.51667 -0.0059391197 -0.022943604 0.0023122119 0.0028140331 -127.51667 0 605200 -127.51667 -127.51667 0.12771371 0.034020048 0.084862191 0.26425889 -127.51667 0 605300 -127.51667 -127.51667 -0.044115778 -0.073317547 -0.083159147 0.024129361 -127.51667 0 605400 -127.51667 -127.51667 0.090922124 0.052330459 0.042522185 0.17791373 -127.51667 0 605500 -127.51667 -127.51667 0.00030262919 -0.0039835062 -0.0022281948 0.0071195886 -127.51667 0 605600 -127.51667 -127.51667 -2.0911501e-06 -8.6799894e-06 1.0277388e-05 -7.8708484e-06 -127.51667 0 605700 -127.51667 -127.51667 -3.1671074e-09 1.7759283e-08 -2.0315439e-08 -6.9451663e-09 -127.51667 0 605800 -127.51667 -127.51667 5.6711891e-09 4.0133146e-09 8.7361346e-09 4.2641181e-09 -127.51667 0 605819 -127.51667 -127.51667 2.8039039e-09 5.4251537e-09 -4.3942853e-09 7.3808434e-09 -127.51667 0 Loop time of 3.26895 on 1 procs for 1078 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 = -127.50886753 -127.516665547 -127.516665547 Force two-norm initial, final = 1.31211 2.11017e-11 Force max component initial, final = 1.27513 1.52011e-11 Final line search alpha, max atom move = 1 1.52011e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6698 | 2.6698 | 2.6698 | 0.0 | 81.67 Neigh | 0.1884 | 0.1884 | 0.1884 | 0.0 | 5.76 Comm | 0.11432 | 0.11432 | 0.11432 | 0.0 | 3.50 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.03 Other | | 0.295 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51746 ave 51746 max 51746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51746 Ave neighs/atom = 446.086 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 : 605819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605819 -127.44676 -127.44676 175.37867 -42.384783 23.669556 544.85125 -127.44676 0 605900 -127.45276 -127.45276 6.4751608 22.818733 -1.9104546 -1.4827958 -127.45276 0 606000 -127.45289 -127.45289 -0.093585265 -0.0037980791 -0.2391244 -0.037833315 -127.45289 0 606100 -127.45289 -127.45289 -0.15288489 -0.71726475 0.084940508 0.17366957 -127.45289 0 606200 -127.45289 -127.45289 0.00023375159 -0.0084599742 0.0073673619 0.0017938671 -127.45289 0 606300 -127.45289 -127.45289 -7.1414643e-05 -0.00096779913 0.00020313983 0.00055041537 -127.45289 0 606400 -127.45289 -127.45289 -5.185907e-05 0.00015315132 -0.00019230055 -0.00011642798 -127.45289 0 606462 -127.45289 -127.45289 -2.2321219e-06 -2.7448024e-05 8.6031853e-06 1.2148473e-05 -127.45289 0 Loop time of 2.08424 on 1 procs for 643 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 = -127.446763372 -127.452888494 -127.452888494 Force two-norm initial, final = 1.15595 1.85727e-07 Force max component initial, final = 1.12272 5.65874e-08 Final line search alpha, max atom move = 1 5.65874e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5694 | 1.5694 | 1.5694 | 0.0 | 75.30 Neigh | 0.22834 | 0.22834 | 0.22834 | 0.0 | 10.96 Comm | 0.079254 | 0.079254 | 0.079254 | 0.0 | 3.80 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.03 Other | | 0.2064 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 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 : 606462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606462 -127.39471 -127.39471 147.61268 -41.01811 22.108364 461.7478 -127.39471 0 606500 -127.3988 -127.3988 0.52403331 61.216728 -39.294048 -20.35058 -127.3988 0 606600 -127.39914 -127.39914 1.3442043 1.9850444 0.91537172 1.1321969 -127.39914 0 606700 -127.39914 -127.39914 0.23615387 -0.16658851 1.2715394 -0.39648928 -127.39914 0 606800 -127.39914 -127.39914 0.048473859 0.38243372 -0.14600409 -0.09100805 -127.39914 0 606900 -127.39914 -127.39914 0.08908276 0.069241221 0.094032466 0.10397459 -127.39914 0 607000 -127.39914 -127.39914 0.0043228498 0.0016704853 -0.0048737549 0.016171819 -127.39914 0 607100 -127.39914 -127.39914 0.017250903 0.029263119 -0.039244502 0.061734092 -127.39914 0 607200 -127.39914 -127.39914 -0.016577529 -0.021395287 -0.024984344 -0.0033529569 -127.39914 0 607239 -127.39914 -127.39914 -0.0020916372 -0.00089615372 -0.0015725159 -0.0038062419 -127.39914 0 Loop time of 2.42002 on 1 procs for 777 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 = -127.394710605 -127.399140371 -127.399140371 Force two-norm initial, final = 0.980733 9.10275e-06 Force max component initial, final = 0.951883 7.84641e-06 Final line search alpha, max atom move = 1 7.84641e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8992 | 1.8992 | 1.8992 | 0.0 | 78.48 Neigh | 0.19759 | 0.19759 | 0.19759 | 0.0 | 8.16 Comm | 0.084718 | 0.084718 | 0.084718 | 0.0 | 3.50 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.03 Other | | 0.2375 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607239 -127.35261 -127.35261 120.14433 -34.568668 17.29492 377.70675 -127.35261 0 607300 -127.35544 -127.35544 1.4970751 -2.5809327 4.2572028 2.8149552 -127.35544 0 607400 -127.35559 -127.35559 -0.13822502 -0.58644358 -0.042710218 0.21447873 -127.35559 0 607500 -127.35559 -127.35559 0.10920964 -0.093992405 -0.57438247 0.9960038 -127.35559 0 607600 -127.35559 -127.35559 -4.3732791e-05 0.0012554868 0.00054642053 -0.0019331057 -127.35559 0 607700 -127.35559 -127.35559 -2.7214531e-06 5.1359484e-05 -4.8883989e-05 -1.0639855e-05 -127.35559 0 607800 -127.35559 -127.35559 -1.0214727e-07 5.7221401e-08 -3.7776382e-07 1.4100621e-08 -127.35559 0 607900 -127.35559 -127.35559 -1.52609e-09 -7.4462312e-09 2.5911561e-09 2.7680527e-10 -127.35559 0 608000 -127.35559 -127.35559 -2.1276272e-09 -4.2689402e-09 -6.2783945e-10 -1.4861018e-09 -127.35559 0 608006 -127.35559 -127.35559 3.3569405e-10 5.0292292e-10 2.1383671e-10 2.9032253e-10 -127.35559 0 Loop time of 2.35729 on 1 procs for 767 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 = -127.352607723 -127.355586323 -127.355586323 Force two-norm initial, final = 0.802121 1.69867e-12 Force max component initial, final = 0.778924 1.03751e-12 Final line search alpha, max atom move = 1 1.03751e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9183 | 1.9183 | 1.9183 | 0.0 | 81.38 Neigh | 0.14795 | 0.14795 | 0.14795 | 0.0 | 6.28 Comm | 0.091683 | 0.091683 | 0.091683 | 0.0 | 3.89 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.03 Other | | 0.1983 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608006 -127.32028 -127.32028 92.472072 -26.853904 13.459547 290.81057 -127.32028 0 608100 -127.32204 -127.32204 -3.7120526 -1.4151832 -9.61143 -0.10954466 -127.32204 0 608200 -127.32207 -127.32207 0.075982792 0.12210271 0.026158584 0.079687078 -127.32207 0 608300 -127.32207 -127.32207 -0.72797372 -0.49269307 0.30564579 -1.9968739 -127.32207 0 608400 -127.32207 -127.32207 0.017025615 0.084913049 -0.064359276 0.030523071 -127.32207 0 608500 -127.32207 -127.32207 -0.00017092518 -0.0057288674 0.082243298 -0.077027207 -127.32207 0 608600 -127.32207 -127.32207 0.00056549039 0.0073665791 -0.0084840686 0.0028139607 -127.32207 0 608700 -127.32207 -127.32207 -0.010825315 -0.015377535 -0.0066014622 -0.010496947 -127.32207 0 608800 -127.32207 -127.32207 -0.0032507306 -0.002398855 -0.0042043894 -0.0031489474 -127.32207 0 608896 -127.32207 -127.32207 -7.4479617e-08 5.5957432e-07 -2.0949828e-07 -5.735149e-07 -127.32207 0 Loop time of 2.74938 on 1 procs for 890 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 = -127.320283395 -127.322068006 -127.322068006 Force two-norm initial, final = 0.617607 4.5008e-09 Force max component initial, final = 0.599911 1.1831e-09 Final line search alpha, max atom move = 1 1.1831e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2218 | 2.2218 | 2.2218 | 0.0 | 80.81 Neigh | 0.16019 | 0.16019 | 0.16019 | 0.0 | 5.83 Comm | 0.062752 | 0.062752 | 0.062752 | 0.0 | 2.28 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.03 Other | | 0.3035 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51682 ave 51682 max 51682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51682 Ave neighs/atom = 445.534 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 : 608896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608896 -127.29748 -127.29748 62.570171 -24.811574 8.4256257 204.09646 -127.29748 0 608900 -127.29763 -127.29763 -126.35808 -198.64499 -209.48589 29.056635 -127.29763 0 609000 -127.29836 -127.29836 -3.8274623 -0.84933897 -7.3318859 -3.301162 -127.29836 0 609100 -127.29837 -127.29837 0.16579931 -0.29556544 0.37327867 0.41968471 -127.29837 0 609200 -127.29837 -127.29837 -0.011576728 -0.017445377 0.0063341091 -0.023618916 -127.29837 0 609300 -127.29837 -127.29837 0.0039616589 0.0055276662 0.0022884295 0.0040688811 -127.29837 0 609400 -127.29837 -127.29837 -4.0543729e-06 -1.0454096e-05 -1.8785123e-05 1.70761e-05 -127.29837 0 609500 -127.29837 -127.29837 5.5552807e-08 -1.3859716e-07 1.0441679e-07 2.0083879e-07 -127.29837 0 609582 -127.29837 -127.29837 -3.0615028e-09 9.7596357e-10 -2.0690039e-09 -8.0914682e-09 -127.29837 0 Loop time of 2.11675 on 1 procs for 686 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 = -127.297477447 -127.29837192 -127.29837192 Force two-norm initial, final = 0.434672 1.81199e-11 Force max component initial, final = 0.421133 1.66959e-11 Final line search alpha, max atom move = 1 1.66959e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6946 | 1.6946 | 1.6946 | 0.0 | 80.06 Neigh | 0.11055 | 0.11055 | 0.11055 | 0.0 | 5.22 Comm | 0.091856 | 0.091856 | 0.091856 | 0.0 | 4.34 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.03 Other | | 0.2189 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 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 : 609582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609582 -127.28392 -127.28392 40.670796 -8.9453426 6.6066213 124.35111 -127.28392 0 609600 -127.2842 -127.2842 -1.9360549 -16.118744 10.655791 -0.3452112 -127.2842 0 609700 -127.28425 -127.28425 -0.35425479 -0.56533632 -0.4974026 -2.545323e-05 -127.28425 0 609800 -127.28425 -127.28425 -0.004871123 -0.0041550494 -0.031210342 0.020752023 -127.28425 0 609900 -127.28425 -127.28425 0.00182721 -0.0080255304 -0.0077028142 0.021209975 -127.28425 0 610000 -127.28425 -127.28425 0.00035844743 -0.0060579549 -0.0045054538 0.011638751 -127.28425 0 610100 -127.28425 -127.28425 -3.4050732e-05 2.0348305e-05 -1.9619248e-05 -0.00010288125 -127.28425 0 610163 -127.28425 -127.28425 -1.3349156e-07 -1.0074684e-05 3.8332937e-06 5.8409155e-06 -127.28425 0 Loop time of 1.69642 on 1 procs for 581 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 = -127.283923206 -127.284250145 -127.284250145 Force two-norm initial, final = 0.263505 4.97092e-08 Force max component initial, final = 0.25663 2.07941e-08 Final line search alpha, max atom move = 1 2.07941e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3087 | 1.3087 | 1.3087 | 0.0 | 77.15 Neigh | 0.066588 | 0.066588 | 0.066588 | 0.0 | 3.93 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 5.90 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.03 Other | | 0.2202 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51641 ave 51641 max 51641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51641 Ave neighs/atom = 445.181 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 : 610163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610163 -127.27954 -127.27954 11.552653 -4.6554971 1.4253706 37.888086 -127.27954 0 610200 -127.27958 -127.27958 1.0113332 -0.31190397 -1.057564 4.4034678 -127.27958 0 610300 -127.27958 -127.27958 0.14185652 0.010875886 0.090967226 0.32372644 -127.27958 0 610400 -127.27958 -127.27958 0.14088376 0.067160012 0.24128916 0.11420211 -127.27958 0 610500 -127.27958 -127.27958 0.018827108 0.075530492 0.0074954233 -0.02654459 -127.27958 0 610600 -127.27958 -127.27958 1.7705471e-05 -0.00017652146 0.00011805334 0.00011158454 -127.27958 0 610700 -127.27958 -127.27958 5.9144638e-07 7.8338939e-07 5.2559168e-08 9.3839057e-07 -127.27958 0 610800 -127.27958 -127.27958 5.1845514e-08 1.0219069e-07 2.1108825e-08 3.2237031e-08 -127.27958 0 610852 -127.27958 -127.27958 -1.6650529e-08 -2.5450507e-08 -4.3448328e-09 -2.0156249e-08 -127.27958 0 Loop time of 1.96439 on 1 procs for 689 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 = -127.279544173 -127.279578424 -127.279578424 Force two-norm initial, final = 0.0808831 6.98246e-11 Force max component initial, final = 0.0782004 5.25314e-11 Final line search alpha, max atom move = 1 5.25314e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6491 | 1.6491 | 1.6491 | 0.0 | 83.95 Neigh | 0.01659 | 0.01659 | 0.01659 | 0.0 | 0.84 Comm | 0.099139 | 0.099139 | 0.099139 | 0.0 | 5.05 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.03 Other | | 0.1987 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51617 ave 51617 max 51617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51617 Ave neighs/atom = 444.974 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610852 -127.28426 -127.28426 -11.787947 4.895924 -1.7855063 -38.474259 -127.28426 0 610900 -127.28429 -127.28429 0.31661336 0.79716453 0.42713667 -0.27446111 -127.28429 0 611000 -127.28429 -127.28429 0.28569144 0.48875299 0.25470466 0.11361667 -127.28429 0 611100 -127.28429 -127.28429 0.0050989685 -0.069906758 0.15469542 -0.069491758 -127.28429 0 611200 -127.28429 -127.28429 0.0016528345 0.022278113 -0.042299698 0.024980088 -127.28429 0 611300 -127.28429 -127.28429 0.0025186368 0.0031447755 0.0026809722 0.0017301626 -127.28429 0 611400 -127.28429 -127.28429 0.00035407092 0.00054128042 0.00037163953 0.00014929279 -127.28429 0 611500 -127.28429 -127.28429 1.0098131e-06 3.0908924e-06 -2.260583e-07 1.6460533e-07 -127.28429 0 611570 -127.28429 -127.28429 6.0823486e-08 -3.4924967e-08 1.5082443e-07 6.6570994e-08 -127.28429 0 Loop time of 2.09248 on 1 procs for 718 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 = -127.284259308 -127.284293022 -127.284293022 Force two-norm initial, final = 0.0820349 4.70339e-10 Force max component initial, final = 0.0794129 3.113e-10 Final line search alpha, max atom move = 1 3.113e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7659 | 1.7659 | 1.7659 | 0.0 | 84.39 Neigh | 0.059243 | 0.059243 | 0.059243 | 0.0 | 2.83 Comm | 0.047683 | 0.047683 | 0.047683 | 0.0 | 2.28 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.04 Other | | 0.2187 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51609 ave 51609 max 51609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51609 Ave neighs/atom = 444.905 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 : 611570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611570 -127.29812 -127.29812 -35.541692 12.895882 -4.1483796 -115.37258 -127.29812 0 611600 -127.29841 -127.29841 -2.4170947 1.5457503 -9.3850368 0.58800234 -127.29841 0 611700 -127.29843 -127.29843 -0.29352854 0.22660043 -0.38162456 -0.72556149 -127.29843 0 611800 -127.29843 -127.29843 -0.3383532 -0.27326799 -0.31277835 -0.42901327 -127.29843 0 611900 -127.29843 -127.29843 0.066318112 -0.16109465 0.21791257 0.14213642 -127.29843 0 612000 -127.29843 -127.29843 0.00039655909 0.00021275219 0.0010355776 -5.8652525e-05 -127.29843 0 612100 -127.29843 -127.29843 -4.1854492e-05 0.00074843015 -0.00039270767 -0.00048128596 -127.29843 0 612200 -127.29843 -127.29843 1.5003796e-05 2.7901329e-05 -2.683256e-06 1.9793313e-05 -127.29843 0 612256 -127.29843 -127.29843 -1.2024953e-08 -2.9775578e-08 -7.1429616e-08 6.5130336e-08 -127.29843 0 Loop time of 2.06979 on 1 procs for 686 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 = -127.298122258 -127.298428775 -127.298428775 Force two-norm initial, final = 0.245401 1.3783e-09 Force max component initial, final = 0.238127 3.12982e-10 Final line search alpha, max atom move = 1 3.12982e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6239 | 1.6239 | 1.6239 | 0.0 | 78.46 Neigh | 0.12532 | 0.12532 | 0.12532 | 0.0 | 6.05 Comm | 0.095078 | 0.095078 | 0.095078 | 0.0 | 4.59 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.03 Other | | 0.2246 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51657 ave 51657 max 51657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51657 Ave neighs/atom = 445.319 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 : 612256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612256 -127.32126 -127.32126 -59.319017 20.931931 -8.0083367 -190.88065 -127.32126 0 612300 -127.32207 -127.32207 -2.54688 -5.6681051 -3.0383919 1.0658571 -127.32207 0 612400 -127.32211 -127.32211 -1.1685121 2.9273928 -5.1388375 -1.2940916 -127.32211 0 612500 -127.32211 -127.32211 0.099863396 -0.088176363 0.6792002 -0.29143365 -127.32211 0 612600 -127.32211 -127.32211 0.0015020091 -0.19165738 0.12486638 0.071297025 -127.32211 0 612700 -127.32211 -127.32211 -0.0030756442 -0.0053837077 0.0023901335 -0.0062333585 -127.32211 0 612800 -127.32211 -127.32211 -0.011587425 0.013165666 -0.030963714 -0.016964227 -127.32211 0 612900 -127.32211 -127.32211 -0.0032338647 -0.0078803716 0.011407367 -0.01322859 -127.32211 0 613000 -127.32211 -127.32211 -1.1515285e-05 -0.0011217764 7.7136222e-06 0.001079517 -127.32211 0 613100 -127.32211 -127.32211 1.327124e-06 2.0004312e-06 5.6853172e-07 1.4124092e-06 -127.32211 0 613200 -127.32211 -127.32211 4.3147014e-07 3.6824347e-07 4.6187671e-07 4.6429025e-07 -127.32211 0 613266 -127.32211 -127.32211 2.7529994e-09 6.0513602e-09 8.2809529e-10 1.3795427e-09 -127.32211 0 Loop time of 3.01812 on 1 procs for 1010 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 = -127.32125576 -127.32210767 -127.32210767 Force two-norm initial, final = 0.405947 1.3676e-11 Force max component initial, final = 0.393934 1.24862e-11 Final line search alpha, max atom move = 1 1.24862e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3583 | 2.3583 | 2.3583 | 0.0 | 78.14 Neigh | 0.20499 | 0.20499 | 0.20499 | 0.0 | 6.79 Comm | 0.0595 | 0.0595 | 0.0595 | 0.0 | 1.97 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.04 Other | | 0.394 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51641 ave 51641 max 51641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51641 Ave neighs/atom = 445.181 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 : 613266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613266 -127.35389 -127.35389 -84.221738 23.575051 -12.068006 -264.17226 -127.35389 0 613300 -127.35542 -127.35542 7.6145358 -3.4860046 17.234012 9.0955999 -127.35542 0 613400 -127.35556 -127.35556 -1.0382537 -1.3568072 -0.81082334 -0.94713054 -127.35556 0 613500 -127.35556 -127.35556 -0.064574609 -0.27703682 0.38534791 -0.30203492 -127.35556 0 613600 -127.35556 -127.35556 -0.28048579 -0.42562663 0.054274764 -0.47010551 -127.35556 0 613700 -127.35556 -127.35556 -0.052966015 0.025584706 -0.085854516 -0.098628234 -127.35556 0 613800 -127.35556 -127.35556 -0.00046248296 0.00052312233 -0.00099651848 -0.00091405274 -127.35556 0 613900 -127.35556 -127.35556 -0.00021133777 -0.00083892194 0.00072210671 -0.00051719808 -127.35556 0 614000 -127.35556 -127.35556 -5.2377276e-08 -3.5551945e-05 4.732576e-05 -1.1930947e-05 -127.35556 0 614071 -127.35556 -127.35556 6.8716988e-09 2.678187e-09 3.1858945e-09 1.4751015e-08 -127.35556 0 Loop time of 2.53616 on 1 procs for 805 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 = -127.353893956 -127.355560035 -127.355560035 Force two-norm initial, final = 0.560849 4.59453e-11 Force max component initial, final = 0.545096 3.04374e-11 Final line search alpha, max atom move = 1 3.04374e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9473 | 1.9473 | 1.9473 | 0.0 | 76.78 Neigh | 0.25112 | 0.25112 | 0.25112 | 0.0 | 9.90 Comm | 0.12256 | 0.12256 | 0.12256 | 0.0 | 4.83 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.03 Other | | 0.2141 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51673 ave 51673 max 51673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51673 Ave neighs/atom = 445.457 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 : 614071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614071 -127.3963 -127.3963 -106.67205 29.601542 -15.058864 -334.55884 -127.3963 0 614100 -127.39871 -127.39871 -20.468915 -38.367578 -2.2138588 -20.825308 -127.39871 0 614200 -127.39901 -127.39901 0.44896461 4.8542199 -6.5922426 3.0849165 -127.39901 0 614300 -127.39903 -127.39903 0.51357661 0.35611418 0.77579168 0.40882399 -127.39903 0 614400 -127.39903 -127.39903 0.1542321 0.35057428 0.11705961 -0.0049375924 -127.39903 0 614500 -127.39903 -127.39903 0.15596688 -0.11658968 0.14295403 0.44153627 -127.39903 0 614600 -127.39903 -127.39903 -0.0086799031 -0.0094851501 -0.0072641234 -0.0092904357 -127.39903 0 614700 -127.39903 -127.39903 0.0005620321 -0.00132153 0.0095046221 -0.0064969959 -127.39903 0 614800 -127.39903 -127.39903 -0.0010426852 -0.0024847461 0.00052638033 -0.0011696898 -127.39903 0 614855 -127.39903 -127.39903 0.00020269904 0.00020959792 9.1471539e-06 0.00038935206 -127.39903 0 Loop time of 2.51429 on 1 procs for 784 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 = -127.396299747 -127.399030158 -127.399030158 Force two-norm initial, final = 0.710247 9.13439e-07 Force max component initial, final = 0.690163 8.03199e-07 Final line search alpha, max atom move = 1 8.03199e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9352 | 1.9352 | 1.9352 | 0.0 | 76.97 Neigh | 0.21847 | 0.21847 | 0.21847 | 0.0 | 8.69 Comm | 0.080798 | 0.080798 | 0.080798 | 0.0 | 3.21 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.03 Other | | 0.2788 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51673 ave 51673 max 51673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51673 Ave neighs/atom = 445.457 Neighbor list builds = 142 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 : 614855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614855 -127.44865 -127.44865 -130.8671 31.884482 -20.926591 -403.5592 -127.44865 0 614900 -127.45247 -127.45247 -2.7863564 1.4920709 -4.443594 -5.4075462 -127.45247 0 615000 -127.45268 -127.45268 2.6221145 5.1599786 -1.9340654 4.6404302 -127.45268 0 615100 -127.45268 -127.45268 -0.14249441 0.10540013 -0.35323998 -0.17964339 -127.45268 0 615200 -127.45268 -127.45268 0.0057241711 0.17076559 0.25179789 -0.40539097 -127.45268 0 615300 -127.45268 -127.45268 0.0075123206 0.0034098415 0.011833059 0.0072940614 -127.45268 0 615400 -127.45268 -127.45268 0.00042183579 0.00074036992 0.0010644736 -0.00053933613 -127.45268 0 615500 -127.45268 -127.45268 1.2306445e-07 -4.477718e-07 5.6689689e-07 2.5006826e-07 -127.45268 0 615545 -127.45268 -127.45268 -7.0195402e-08 -2.9839558e-07 1.5514865e-07 -6.7339273e-08 -127.45268 0 Loop time of 2.17102 on 1 procs for 690 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 = -127.448645719 -127.45268158 -127.45268158 Force two-norm initial, final = 0.856211 8.8704e-10 Force max component initial, final = 0.832245 6.15107e-10 Final line search alpha, max atom move = 1 6.15107e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7651 | 1.7651 | 1.7651 | 0.0 | 81.30 Neigh | 0.22346 | 0.22346 | 0.22346 | 0.0 | 10.29 Comm | 0.04303 | 0.04303 | 0.04303 | 0.0 | 1.98 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.03 Other | | 0.1385 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51731 ave 51731 max 51731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51731 Ave neighs/atom = 445.957 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 : 615545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615545 -127.51091 -127.51091 -150.64376 32.73844 -22.111991 -462.55774 -127.51091 0 615600 -127.51607 -127.51607 5.7797504 19.455727 1.6134165 -3.7298923 -127.51607 0 615700 -127.51637 -127.51637 -2.4143878 -2.3180836 -1.1675977 -3.757482 -127.51637 0 615800 -127.51638 -127.51638 -0.35899482 0.17008465 0.55560383 -1.8026729 -127.51638 0 615900 -127.51638 -127.51638 0.22274605 0.039839437 0.035273694 0.59312501 -127.51638 0 616000 -127.51638 -127.51638 -0.013059672 -0.0022151149 -0.012773195 -0.024190706 -127.51638 0 616100 -127.51638 -127.51638 -0.014693564 -0.0049383379 -0.046763452 0.0076210962 -127.51638 0 616200 -127.51638 -127.51638 -0.012435787 0.010342771 -0.051307245 0.0036571144 -127.51638 0 616300 -127.51638 -127.51638 -0.0025133483 -0.001467893 -0.0021843911 -0.0038877609 -127.51638 0 616400 -127.51638 -127.51638 2.2164317e-07 5.0945007e-06 1.1940182e-05 -1.6369753e-05 -127.51638 0 616500 -127.51638 -127.51638 4.9133901e-09 5.9065326e-09 3.4221011e-09 5.4115367e-09 -127.51638 0 616600 -127.51638 -127.51638 -1.2850451e-08 -3.1760688e-09 -1.3002081e-08 -2.2373204e-08 -127.51638 0 616614 -127.51638 -127.51638 6.5156463e-10 4.1378178e-09 4.655909e-09 -6.8390329e-09 -127.51638 0 Loop time of 3.30761 on 1 procs for 1069 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 = -127.510905992 -127.516382696 -127.516382696 Force two-norm initial, final = 0.980872 1.93051e-11 Force max component initial, final = 0.953554 1.40988e-11 Final line search alpha, max atom move = 1 1.40988e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6103 | 2.6103 | 2.6103 | 0.0 | 78.92 Neigh | 0.28991 | 0.28991 | 0.28991 | 0.0 | 8.77 Comm | 0.16194 | 0.16194 | 0.16194 | 0.0 | 4.90 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.03 Other | | 0.2441 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51763 ave 51763 max 51763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51763 Ave neighs/atom = 446.233 Neighbor list builds = 142 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 : 616614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616614 -127.58232 -127.58232 -167.99709 32.201682 -21.443844 -514.74911 -127.58232 0 616700 -127.589 -127.589 7.7355606 16.705692 -15.278574 21.779564 -127.589 0 616800 -127.58917 -127.58917 0.71534811 -0.92116432 1.074651 1.9925577 -127.58917 0 616900 -127.58917 -127.58917 0.0376555 -0.45362328 1.2394373 -0.67284757 -127.58917 0 617000 -127.58917 -127.58917 -0.9575829 -1.0323593 0.94281715 -2.7832066 -127.58917 0 617100 -127.58917 -127.58917 -0.18714789 -0.22098812 -0.21504823 -0.1254073 -127.58917 0 617200 -127.58917 -127.58917 -0.041725814 -0.068239527 -0.012606265 -0.044331652 -127.58917 0 617300 -127.58917 -127.58917 -0.0048468999 -0.013871964 0.0068701045 -0.0075388398 -127.58917 0 617367 -127.58917 -127.58917 0.00034666159 0.00061128586 0.00059058831 -0.00016188939 -127.58917 0 Loop time of 2.40493 on 1 procs for 753 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 = -127.582315979 -127.589169063 -127.589169063 Force two-norm initial, final = 1.09058 3.30461e-06 Force max component initial, final = 1.06068 1.2589e-06 Final line search alpha, max atom move = 1 1.2589e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7603 | 1.7603 | 1.7603 | 0.0 | 73.19 Neigh | 0.3215 | 0.3215 | 0.3215 | 0.0 | 13.37 Comm | 0.11549 | 0.11549 | 0.11549 | 0.0 | 4.80 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.03 Other | | 0.2067 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 Neighbor list builds = 142 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617367 -127.66087 -127.66087 -178.36203 27.445977 -21.207935 -541.32414 -127.66087 0 617400 -127.66817 -127.66817 -28.438242 -48.875506 -70.722765 34.283547 -127.66817 0 617500 -127.66868 -127.66868 -0.83030629 4.7299339 -3.4494019 -3.7714508 -127.66868 0 617600 -127.66871 -127.66871 -0.4774638 -0.40873527 -1.2637202 0.24006408 -127.66871 0 617700 -127.66871 -127.66871 0.023743867 0.26724891 0.10667417 -0.30269148 -127.66871 0 617800 -127.66871 -127.66871 0.19325433 0.48484673 0.22465957 -0.12974331 -127.66871 0 617900 -127.66871 -127.66871 -0.016784582 -0.012396478 -0.01678407 -0.021173198 -127.66871 0 618000 -127.66871 -127.66871 0.0019582278 -0.0014687584 0.012663758 -0.0053203163 -127.66871 0 618100 -127.66871 -127.66871 -0.00034887672 -0.00035842895 -0.00043280079 -0.00025540043 -127.66871 0 618132 -127.66871 -127.66871 -0.00025440179 -0.00030744519 -0.00034114559 -0.0001146146 -127.66871 0 Loop time of 2.41185 on 1 procs for 765 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 = -127.660871668 -127.66870694 -127.66870694 Force two-norm initial, final = 1.14672 9.76199e-07 Force max component initial, final = 1.11491 7.02324e-07 Final line search alpha, max atom move = 1 7.02324e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8635 | 1.8635 | 1.8635 | 0.0 | 77.26 Neigh | 0.1956 | 0.1956 | 0.1956 | 0.0 | 8.11 Comm | 0.16475 | 0.16475 | 0.16475 | 0.0 | 6.83 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.03 Other | | 0.187 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618132 -127.74228 -127.74228 -183.91154 14.377545 -19.654541 -546.45761 -127.74228 0 618200 -127.7499 -127.7499 3.7809804 24.565593 -23.362109 10.139457 -127.7499 0 618300 -127.75026 -127.75026 -2.9182737 -9.8112578 7.7549735 -6.6985368 -127.75026 0 618400 -127.75032 -127.75032 -2.5549335 -0.92127017 -3.1857498 -3.5577806 -127.75032 0 618500 -127.75032 -127.75032 -0.11152187 -1.6156149 0.71552832 0.56552094 -127.75032 0 618600 -127.75032 -127.75032 -0.030727573 -0.012263762 -0.021555278 -0.058363681 -127.75032 0 618700 -127.75032 -127.75032 0.0050713993 0.012301798 -0.00029635252 0.003208752 -127.75032 0 618800 -127.75032 -127.75032 8.6911378e-06 0.00038508098 -0.00018715714 -0.00017185043 -127.75032 0 618900 -127.75032 -127.75032 6.7862995e-07 3.8751832e-06 5.3388375e-06 -7.1781308e-06 -127.75032 0 619000 -127.75032 -127.75032 2.1010408e-08 1.5966801e-08 2.3738369e-08 2.3326055e-08 -127.75032 0 619085 -127.75032 -127.75032 -1.8024327e-09 2.9951353e-09 -4.7242016e-09 -3.6782318e-09 -127.75032 0 Loop time of 3.13271 on 1 procs for 953 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 = -127.74227523 -127.750319718 -127.750319718 Force two-norm initial, final = 1.15627 1.43034e-11 Force max component initial, final = 1.12494 9.72107e-12 Final line search alpha, max atom move = 1 9.72107e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1953 | 2.1953 | 2.1953 | 0.0 | 70.08 Neigh | 0.4533 | 0.4533 | 0.4533 | 0.0 | 14.47 Comm | 0.14728 | 0.14728 | 0.14728 | 0.0 | 4.70 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.03 Other | | 0.3356 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 201 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619085 -127.81948 -127.81948 -167.07162 2.8135551 -7.5645353 -496.46389 -127.81948 0 619100 -127.82527 -127.82527 -31.922932 -69.492488 -20.755275 -5.5210351 -127.82527 0 619200 -127.82621 -127.82621 -2.214902 -2.5908382 -1.4334686 -2.6203992 -127.82621 0 619300 -127.82627 -127.82627 -1.6184595 -0.26112738 -6.0373238 1.4430727 -127.82627 0 619400 -127.82628 -127.82628 -0.3774283 0.10625048 -0.26096431 -0.97757106 -127.82628 0 619500 -127.82628 -127.82628 0.10274696 -0.016770302 0.089365724 0.23564544 -127.82628 0 619600 -127.82628 -127.82628 -0.15407644 -0.19706569 -0.14305355 -0.12211008 -127.82628 0 619700 -127.82628 -127.82628 0.0022276462 -0.010373703 0.015042302 0.0020143396 -127.82628 0 619800 -127.82628 -127.82628 0.007929196 -0.034551042 0.037607543 0.020731087 -127.82628 0 619900 -127.82628 -127.82628 -5.8042418e-06 -1.2001669e-05 1.1300395e-05 -1.6711451e-05 -127.82628 0 620000 -127.82628 -127.82628 -3.0465349e-08 1.6028355e-07 -3.267569e-07 7.5077302e-08 -127.82628 0 620100 -127.82628 -127.82628 1.8113715e-10 6.7549198e-09 -9.8677658e-09 3.6562574e-09 -127.82628 0 620200 -127.82628 -127.82628 -6.7280665e-09 -1.1951089e-08 -5.4194491e-09 -2.8136615e-09 -127.82628 0 620300 -127.82628 -127.82628 -3.0537026e-10 -2.7448403e-10 6.9728665e-10 -1.3389134e-09 -127.82628 0 620318 -127.82628 -127.82628 2.4228487e-09 4.66463e-09 4.0018458e-09 -1.3979295e-09 -127.82628 0 Loop time of 3.79853 on 1 procs for 1233 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 = -127.819480014 -127.82627737 -127.82627737 Force two-norm initial, final = 1.05035 1.30642e-11 Force max component initial, final = 1.02152 9.59256e-12 Final line search alpha, max atom move = 1 9.59256e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9541 | 2.9541 | 2.9541 | 0.0 | 77.77 Neigh | 0.32416 | 0.32416 | 0.32416 | 0.0 | 8.53 Comm | 0.2173 | 0.2173 | 0.2173 | 0.0 | 5.72 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.03 Other | | 0.3014 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 148 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 : 620318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620318 -127.88181 -127.88181 -131.98249 -14.608619 6.6908313 -388.02967 -127.88181 0 620400 -127.88585 -127.88585 -2.1232221 -1.3541389 -3.6390486 -1.3764788 -127.88585 0 620500 -127.88594 -127.88594 -3.0298006 1.7560921 -6.487296 -4.3581979 -127.88594 0 620600 -127.88594 -127.88594 -0.53771554 -1.0376487 -0.37371256 -0.20178536 -127.88594 0 620700 -127.88594 -127.88594 0.041450354 0.043231269 0.061517212 0.019602581 -127.88594 0 620800 -127.88594 -127.88594 -0.0026835922 -0.0023982503 -0.0031298057 -0.0025227204 -127.88594 0 620900 -127.88594 -127.88594 -0.00071030234 -0.0027124737 -0.0010017907 0.0015833575 -127.88594 0 621000 -127.88594 -127.88594 1.2071162e-05 -3.2675915e-05 2.4926882e-05 4.3962517e-05 -127.88594 0 621100 -127.88594 -127.88594 -4.1151094e-07 -1.9285596e-07 -3.1945665e-07 -7.2222021e-07 -127.88594 0 621200 -127.88594 -127.88594 -1.6511847e-09 6.0327071e-10 -2.6600775e-09 -2.8967473e-09 -127.88594 0 621226 -127.88594 -127.88594 -1.5421248e-09 -1.8054568e-09 -1.8199084e-09 -1.0010093e-09 -127.88594 0 Loop time of 2.75659 on 1 procs for 908 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 = -127.88180896 -127.885937594 -127.885937594 Force two-norm initial, final = 0.821836 7.67716e-12 Force max component initial, final = 0.798061 3.74185e-12 Final line search alpha, max atom move = 1 3.74185e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1417 | 2.1417 | 2.1417 | 0.0 | 77.69 Neigh | 0.24937 | 0.24937 | 0.24937 | 0.0 | 9.05 Comm | 0.067862 | 0.067862 | 0.067862 | 0.0 | 2.46 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.03 Other | | 0.2965 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 122 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621226 -127.91701 -127.91701 -75.648562 -36.057776 23.395799 -214.28371 -127.91701 0 621300 -127.9182 -127.9182 0.94571446 1.2440252 0.41445002 1.1786682 -127.9182 0 621400 -127.91823 -127.91823 -0.51039821 0.095517478 0.33800098 -1.9647131 -127.91823 0 621500 -127.91823 -127.91823 -0.058804148 -0.27866206 -0.0041685225 0.10641814 -127.91823 0 621600 -127.91823 -127.91823 -0.042164159 0.2082224 -0.11861578 -0.21609909 -127.91823 0 621700 -127.91823 -127.91823 9.4937893e-05 0.0059509541 -0.00099550963 -0.0046706307 -127.91823 0 621800 -127.91823 -127.91823 -8.7104232e-06 1.6850158e-05 -6.6612321e-06 -3.6320195e-05 -127.91823 0 621900 -127.91823 -127.91823 -6.9729144e-08 -5.1486558e-08 1.6563538e-07 -3.2333626e-07 -127.91823 0 622000 -127.91823 -127.91823 -2.5258393e-08 -1.3188279e-08 -2.8769677e-08 -3.3817223e-08 -127.91823 0 622065 -127.91823 -127.91823 -6.6747347e-10 -9.5433405e-10 -1.6098237e-09 5.6173736e-10 -127.91823 0 Loop time of 2.48898 on 1 procs for 839 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 = -127.9170095 -127.918226082 -127.918226082 Force two-norm initial, final = 0.461959 4.87491e-12 Force max component initial, final = 0.440577 3.30919e-12 Final line search alpha, max atom move = 1 3.30919e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9393 | 1.9393 | 1.9393 | 0.0 | 77.92 Neigh | 0.11967 | 0.11967 | 0.11967 | 0.0 | 4.81 Comm | 0.09146 | 0.09146 | 0.09146 | 0.0 | 3.67 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.03 Other | | 0.3375 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 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 : 622065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622065 -127.91726 -127.91726 -0.11595569 -53.960381 45.54798 8.0645346 -127.91726 0 622100 -127.91727 -127.91727 -0.031689541 0.017840642 -0.14748092 0.034571651 -127.91727 0 622200 -127.91727 -127.91727 0.01678088 -0.0018624718 0.023711954 0.028493158 -127.91727 0 622300 -127.91727 -127.91727 0.0002530435 0.00093233429 0.0015701081 -0.0017433119 -127.91727 0 622400 -127.91727 -127.91727 0.0001225681 0.00013844769 0.00013781519 9.1441428e-05 -127.91727 0 622500 -127.91727 -127.91727 4.9712168e-08 2.9950013e-07 4.5548162e-07 -6.0584524e-07 -127.91727 0 622515 -127.91727 -127.91727 -1.588042e-07 -3.2739708e-07 -1.9692771e-08 -1.2932276e-07 -127.91727 0 Loop time of 1.2918 on 1 procs for 450 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 = -127.917261122 -127.917271101 -127.917271101 Force two-norm initial, final = 0.146169 7.25994e-10 Force max component initial, final = 0.110926 6.73083e-10 Final line search alpha, max atom move = 1 6.73083e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 84.19 Neigh | 0.0023711 | 0.0023711 | 0.0023711 | 0.0 | 0.18 Comm | 0.084235 | 0.084235 | 0.084235 | 0.0 | 6.52 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.04 Other | | 0.117 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622515 -127.88472 -127.88472 73.815904 -70.660872 67.134001 224.97458 -127.88472 0 622600 -127.88596 -127.88596 -0.99261473 0.23875931 -1.7395432 -1.4770603 -127.88596 0 622700 -127.88598 -127.88598 -0.11355178 -0.25233346 -0.029144099 -0.059177786 -127.88598 0 622800 -127.88598 -127.88598 -0.062275488 0.24800793 -0.23652947 -0.19830492 -127.88598 0 622900 -127.88598 -127.88598 -0.015998776 -0.080118006 -0.055670862 0.087792539 -127.88598 0 623000 -127.88598 -127.88598 0.00027762711 -0.0018455113 0.0034645262 -0.00078613352 -127.88598 0 623030 -127.88598 -127.88598 -0.0075452079 -0.0078163428 -0.014257615 -0.00056166604 -127.88598 0 Loop time of 1.63224 on 1 procs for 515 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 = -127.884720893 -127.885978309 -127.885978309 Force two-norm initial, final = 0.516749 3.35241e-05 Force max component initial, final = 0.462478 2.93109e-05 Final line search alpha, max atom move = 1 2.93109e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 77.83 Neigh | 0.16768 | 0.16768 | 0.16768 | 0.0 | 10.27 Comm | 0.058081 | 0.058081 | 0.058081 | 0.0 | 3.56 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.03 Other | | 0.1354 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 75 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623030 -127.83031 -127.83031 132.70807 -73.244441 79.378675 391.98997 -127.83031 0 623100 -127.83373 -127.83373 1.5877226 3.4504574 1.1229115 0.18979901 -127.83373 0 623200 -127.83386 -127.83386 0.11661675 1.4388 0.10716999 -1.1961198 -127.83386 0 623300 -127.83386 -127.83386 -0.6493156 -0.38838605 -0.75605372 -0.80350703 -127.83386 0 623400 -127.83386 -127.83386 -0.0016675764 -0.0025932361 -0.00078428934 -0.0016252038 -127.83386 0 623500 -127.83386 -127.83386 -0.00011298719 -0.00011041486 -3.1342653e-05 -0.00019720407 -127.83386 0 623600 -127.83386 -127.83386 -1.0942053e-05 6.365858e-06 -2.9012412e-05 -1.0179606e-05 -127.83386 0 623700 -127.83386 -127.83386 -2.3573981e-07 -2.7910361e-07 -3.982807e-07 -2.9835136e-08 -127.83386 0 623769 -127.83386 -127.83386 1.1303771e-09 2.6949529e-10 4.167047e-09 -1.045411e-09 -127.83386 0 Loop time of 2.26256 on 1 procs for 739 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 = -127.83031296 -127.8338574 -127.8338574 Force two-norm initial, final = 0.858342 1.02117e-11 Force max component initial, final = 0.805938 8.56912e-12 Final line search alpha, max atom move = 1 8.56912e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8647 | 1.8647 | 1.8647 | 0.0 | 82.41 Neigh | 0.13394 | 0.13394 | 0.13394 | 0.0 | 5.92 Comm | 0.057063 | 0.057063 | 0.057063 | 0.0 | 2.52 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.04 Other | | 0.2059 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 623769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623769 -127.767 -127.767 159.69311 -76.057811 81.118116 474.01902 -127.767 0 623800 -127.77164 -127.77164 -10.89284 22.852142 5.9067584 -61.437421 -127.77164 0 623900 -127.77202 -127.77202 0.2836695 5.5057927 -0.75201348 -3.9027707 -127.77202 0 624000 -127.77203 -127.77203 1.0157036 1.5974021 0.2821537 1.167555 -127.77203 0 624100 -127.77203 -127.77203 -0.090868522 0.12150686 -0.19276185 -0.20135057 -127.77203 0 624200 -127.77203 -127.77203 -0.00010937058 -0.00011522085 -0.00032831262 0.00011542174 -127.77203 0 624300 -127.77203 -127.77203 -7.7259667e-06 -1.5885971e-06 -9.5353634e-06 -1.205394e-05 -127.77203 0 624400 -127.77203 -127.77203 1.9682361e-07 -1.0652374e-06 1.985163e-06 -3.2945482e-07 -127.77203 0 624500 -127.77203 -127.77203 6.6471632e-10 3.8054058e-10 1.2885356e-09 3.2507276e-10 -127.77203 0 624501 -127.77203 -127.77203 -1.2157689e-09 -4.6706957e-09 -1.0464271e-09 2.0698162e-09 -127.77203 0 Loop time of 2.25574 on 1 procs for 732 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 = -127.767004374 -127.772031233 -127.772031233 Force two-norm initial, final = 1.02854 1.12831e-11 Force max component initial, final = 0.97487 9.61058e-12 Final line search alpha, max atom move = 1 9.61058e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.843 | 1.843 | 1.843 | 0.0 | 81.70 Neigh | 0.15035 | 0.15035 | 0.15035 | 0.0 | 6.67 Comm | 0.089548 | 0.089548 | 0.089548 | 0.0 | 3.97 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.03 Other | | 0.1719 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51803 ave 51803 max 51803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51803 Ave neighs/atom = 446.578 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 : 624501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624501 -127.70383 -127.70383 165.78047 -70.514116 76.137389 491.71813 -127.70383 0 624600 -127.70905 -127.70905 -3.0789225 -8.2134933 8.2862453 -9.3095195 -127.70905 0 624700 -127.70913 -127.70913 0.22123885 -0.66286859 -0.087682409 1.4142675 -127.70913 0 624800 -127.70913 -127.70913 0.49013455 0.44002453 -0.11708337 1.1474625 -127.70913 0 624900 -127.70913 -127.70913 -0.025517663 -0.048727346 0.0065428636 -0.034368507 -127.70913 0 625000 -127.70913 -127.70913 0.021114305 0.027929735 0.032872288 0.0025408923 -127.70913 0 625092 -127.70913 -127.70913 0.005910176 0.0096199586 -0.0080939433 0.016204513 -127.70913 0 Loop time of 1.88494 on 1 procs for 591 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 = -127.70383428 -127.709129277 -127.709129277 Force two-norm initial, final = 1.06163 4.64843e-05 Force max component initial, final = 1.01162 3.3336e-05 Final line search alpha, max atom move = 1 3.3336e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3974 | 1.3974 | 1.3974 | 0.0 | 74.14 Neigh | 0.24116 | 0.24116 | 0.24116 | 0.0 | 12.79 Comm | 0.082039 | 0.082039 | 0.082039 | 0.0 | 4.35 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.03 Other | | 0.1636 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 446.103 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 : 625092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625092 -127.6463 -127.6463 155.12394 -64.27741 66.225327 463.4239 -127.6463 0 625100 -127.64939 -127.64939 -18.934151 36.479128 -55.264613 -38.016968 -127.64939 0 625200 -127.65084 -127.65084 -3.5875109 -8.1322698 -6.643868 4.013605 -127.65084 0 625300 -127.65091 -127.65091 0.4041492 -1.8956184 1.3804529 1.7276131 -127.65091 0 625400 -127.65091 -127.65091 -0.45710306 0.64478368 -1.2575915 -0.75850135 -127.65091 0 625500 -127.65091 -127.65091 -0.011093848 0.060171079 -0.03073294 -0.062719683 -127.65091 0 625600 -127.65091 -127.65091 0.068411432 0.14554155 0.033946001 0.025746744 -127.65091 0 625700 -127.65091 -127.65091 7.3493525e-05 0.00013938452 0.00092177483 -0.00084067877 -127.65091 0 625800 -127.65091 -127.65091 0.0002803983 -0.00016945792 0.00017385723 0.00083679559 -127.65091 0 625900 -127.65091 -127.65091 -1.1871862e-08 -1.5635743e-07 9.5515002e-08 2.5226841e-08 -127.65091 0 626000 -127.65091 -127.65091 1.0732585e-09 1.3335506e-09 6.3953561e-10 1.2466893e-09 -127.65091 0 626020 -127.65091 -127.65091 -1.9280897e-10 -9.2681982e-10 -1.6926145e-09 2.0410074e-09 -127.65091 0 Loop time of 2.88449 on 1 procs for 928 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 = -127.646296746 -127.650914715 -127.650914715 Force two-norm initial, final = 0.997937 6.01443e-12 Force max component initial, final = 0.953762 4.20038e-12 Final line search alpha, max atom move = 1 4.20038e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2076 | 2.2076 | 2.2076 | 0.0 | 76.53 Neigh | 0.23967 | 0.23967 | 0.23967 | 0.0 | 8.31 Comm | 0.12898 | 0.12898 | 0.12898 | 0.0 | 4.47 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.03 Other | | 0.3071 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 Neighbor list builds = 119 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 : 626020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626020 -127.59694 -127.59694 134.25885 -55.034638 55.48618 402.32501 -127.59694 0 626100 -127.60039 -127.60039 -1.7975134 6.1679003 -8.5501496 -3.0102908 -127.60039 0 626200 -127.60045 -127.60045 1.8854495 2.9158661 -1.0319528 3.7724353 -127.60045 0 626300 -127.60045 -127.60045 -0.22345393 -0.638995 0.2635618 -0.29492859 -127.60045 0 626400 -127.60045 -127.60045 -0.6068524 -0.73167954 -0.48719029 -0.60168737 -127.60045 0 626500 -127.60045 -127.60045 -0.00093259731 0.00056408072 0.0099058501 -0.013267723 -127.60045 0 626600 -127.60045 -127.60045 -0.0004091518 -0.00036017853 0.00058181422 -0.0014490911 -127.60045 0 626700 -127.60045 -127.60045 -7.2995019e-07 -5.5683654e-07 4.8424102e-07 -2.1172551e-06 -127.60045 0 626800 -127.60045 -127.60045 -3.4389359e-09 -1.9951398e-10 -2.5263437e-09 -7.5909499e-09 -127.60045 0 626881 -127.60045 -127.60045 5.4623395e-09 -7.202605e-09 2.5157278e-09 2.1073896e-08 -127.60045 0 Loop time of 2.57823 on 1 procs for 861 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 = -127.596941516 -127.600448999 -127.600448999 Force two-norm initial, final = 0.865682 4.75278e-11 Force max component initial, final = 0.828308 4.3386e-11 Final line search alpha, max atom move = 1 4.3386e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0219 | 2.0219 | 2.0219 | 0.0 | 78.42 Neigh | 0.17036 | 0.17036 | 0.17036 | 0.0 | 6.61 Comm | 0.12495 | 0.12495 | 0.12495 | 0.0 | 4.85 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.03 Other | | 0.2599 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51756 ave 51756 max 51756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51756 Ave neighs/atom = 446.172 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 : 626881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626881 -127.55704 -127.55704 109.62336 -43.634453 43.896603 328.60794 -127.55704 0 626900 -127.55909 -127.55909 -109.88539 -140.89711 -131.00821 -57.750858 -127.55909 0 627000 -127.55938 -127.55938 -1.5133077 0.17376259 -2.4772802 -2.2364053 -127.55938 0 627100 -127.55939 -127.55939 0.18962558 0.25845429 -0.16962947 0.4800519 -127.55939 0 627200 -127.55939 -127.55939 -0.17267329 0.5767242 -0.37934986 -0.71539422 -127.55939 0 627300 -127.55939 -127.55939 -0.00040841268 0.026089772 -0.012086458 -0.015228552 -127.55939 0 627400 -127.55939 -127.55939 0.0017780248 -0.0039701026 0.0049670548 0.0043371223 -127.55939 0 627500 -127.55939 -127.55939 0.00013553243 0.00072657944 -0.00045285094 0.00013286878 -127.55939 0 627600 -127.55939 -127.55939 -1.7595226e-07 -1.8584166e-05 6.6545148e-06 1.1401795e-05 -127.55939 0 627700 -127.55939 -127.55939 -1.4269341e-08 -4.6565292e-08 -7.9088218e-08 8.2845488e-08 -127.55939 0 627790 -127.55939 -127.55939 1.0110552e-09 9.1927416e-10 7.7888848e-10 1.335003e-09 -127.55939 0 Loop time of 2.74098 on 1 procs for 909 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 = -127.55703848 -127.559388744 -127.559388744 Force two-norm initial, final = 0.706258 4.81563e-12 Force max component initial, final = 0.676754 2.74934e-12 Final line search alpha, max atom move = 1 2.74934e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1721 | 2.1721 | 2.1721 | 0.0 | 79.25 Neigh | 0.17633 | 0.17633 | 0.17633 | 0.0 | 6.43 Comm | 0.082219 | 0.082219 | 0.082219 | 0.0 | 3.00 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.03 Other | | 0.3092 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 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 : 627790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627790 -127.527 -127.527 82.05212 -33.776354 32.137226 247.79549 -127.527 0 627800 -127.52804 -127.52804 -101.25004 -109.68649 -163.62338 -30.440234 -127.52804 0 627900 -127.52832 -127.52832 -2.5471836 -6.4004447 0.32317213 -1.5642784 -127.52832 0 628000 -127.52835 -127.52835 0.096906257 0.13490345 -0.41238457 0.56819989 -127.52835 0 628100 -127.52835 -127.52835 0.095017661 -0.16661808 0.18904695 0.26262411 -127.52835 0 628200 -127.52835 -127.52835 0.0070767807 0.010074386 0.0036258897 0.0075300662 -127.52835 0 628300 -127.52835 -127.52835 1.0180733e-05 -8.2781716e-05 0.00012203932 -8.7154033e-06 -127.52835 0 628349 -127.52835 -127.52835 -3.8672094e-05 -4.3927086e-05 -4.5175877e-05 -2.691332e-05 -127.52835 0 Loop time of 1.72754 on 1 procs for 559 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 = -127.527000922 -127.528354222 -127.528354222 Force two-norm initial, final = 0.532509 1.41304e-07 Force max component initial, final = 0.510459 9.30797e-08 Final line search alpha, max atom move = 1 9.30797e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3105 | 1.3105 | 1.3105 | 0.0 | 75.86 Neigh | 0.19448 | 0.19448 | 0.19448 | 0.0 | 11.26 Comm | 0.097124 | 0.097124 | 0.097124 | 0.0 | 5.62 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.03 Other | | 0.1247 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 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 : 628349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628349 -127.50707 -127.50707 52.836512 -25.821778 20.55419 163.77712 -127.50707 0 628400 -127.50764 -127.50764 0.18496609 0.24261254 -0.63210408 0.94438981 -127.50764 0 628500 -127.50767 -127.50767 -0.25021365 1.8746832 -1.3118634 -1.3134608 -127.50767 0 628600 -127.50767 -127.50767 0.034979082 -0.06498475 0.059716949 0.11020505 -127.50767 0 628700 -127.50767 -127.50767 0.020005503 0.042371103 0.017849017 -0.00020360949 -127.50767 0 628800 -127.50767 -127.50767 0.00030681126 0.00023775726 0.00024399799 0.00043867853 -127.50767 0 628900 -127.50767 -127.50767 6.2276091e-05 5.8202194e-05 7.8670797e-05 4.9955282e-05 -127.50767 0 629000 -127.50767 -127.50767 5.7569552e-06 1.7293347e-06 6.107476e-06 9.434055e-06 -127.50767 0 629100 -127.50767 -127.50767 2.3556186e-08 3.3880409e-08 1.2602594e-08 2.4185556e-08 -127.50767 0 629200 -127.50767 -127.50767 -6.875312e-09 -8.216465e-09 -8.6099028e-09 -3.799568e-09 -127.50767 0 629216 -127.50767 -127.50767 1.3640608e-09 2.3374008e-09 8.4888828e-10 9.0589321e-10 -127.50767 0 Loop time of 2.62279 on 1 procs for 867 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 = -127.507071548 -127.507671085 -127.507671085 Force two-norm initial, final = 0.352836 5.75297e-12 Force max component initial, final = 0.337451 4.81679e-12 Final line search alpha, max atom move = 1 4.81679e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1058 | 2.1058 | 2.1058 | 0.0 | 80.29 Neigh | 0.14023 | 0.14023 | 0.14023 | 0.0 | 5.35 Comm | 0.080601 | 0.080601 | 0.080601 | 0.0 | 3.07 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.03 Other | | 0.295 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51717 ave 51717 max 51717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51717 Ave neighs/atom = 445.836 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 : 629216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629216 -127.49724 -127.49724 27.858496 -9.7257392 10.232832 83.068395 -127.49724 0 629300 -127.49739 -127.49739 1.3840788 -0.72338259 3.2348073 1.6408119 -127.49739 0 629400 -127.4974 -127.4974 -0.098685835 -0.51731279 0.64502679 -0.4237715 -127.4974 0 629500 -127.4974 -127.4974 -0.35496677 -0.060826272 0.21849768 -1.2225717 -127.4974 0 629600 -127.4974 -127.4974 0.54740942 0.91517303 0.28202575 0.44502948 -127.4974 0 629700 -127.4974 -127.4974 -0.010166848 -0.00029900407 -0.0077562145 -0.022445325 -127.4974 0 629800 -127.4974 -127.4974 0.00077002711 0.0036943763 0.0045671309 -0.0059514259 -127.4974 0 629900 -127.4974 -127.4974 -0.00039976243 -0.0025745344 -0.00052015036 0.0018953974 -127.4974 0 630000 -127.4974 -127.4974 -0.00016342441 -0.00020943676 -0.00011694174 -0.00016389473 -127.4974 0 630100 -127.4974 -127.4974 -1.1197004e-07 -1.0766447e-07 -1.1216663e-07 -1.1607902e-07 -127.4974 0 630172 -127.4974 -127.4974 8.3152963e-10 -7.6867579e-10 -2.9139647e-09 6.1772294e-09 -127.4974 0 Loop time of 2.85189 on 1 procs for 956 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 = -127.497242555 -127.497396827 -127.497396827 Force two-norm initial, final = 0.177809 2.14083e-11 Force max component initial, final = 0.171179 1.27294e-11 Final line search alpha, max atom move = 1 1.27294e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3904 | 2.3904 | 2.3904 | 0.0 | 83.82 Neigh | 0.095618 | 0.095618 | 0.095618 | 0.0 | 3.35 Comm | 0.098853 | 0.098853 | 0.098853 | 0.0 | 3.47 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.04 Other | | 0.2658 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51749 ave 51749 max 51749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51749 Ave neighs/atom = 446.112 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630172 -127.49752 -127.49752 -1.1245323 -1.1624356 -0.4306457 -1.7805155 -127.49752 0 630200 -127.49752 -127.49752 -0.0094133436 -0.00866555 -0.0088449068 -0.010729574 -127.49752 0 630300 -127.49752 -127.49752 -0.00021416229 -0.0011898564 0.00026189329 0.00028547626 -127.49752 0 630400 -127.49752 -127.49752 -8.7819165e-06 -4.5344443e-05 3.5224047e-05 -1.6225354e-05 -127.49752 0 630500 -127.49752 -127.49752 -3.793534e-07 -3.3697523e-07 -5.2643579e-07 -2.7464916e-07 -127.49752 0 630600 -127.49752 -127.49752 -1.3818148e-08 -1.661593e-08 -1.0347463e-08 -1.4491053e-08 -127.49752 0 630603 -127.49752 -127.49752 7.0617742e-09 4.540139e-09 1.4610558e-09 1.5184128e-08 -127.49752 0 Loop time of 1.22983 on 1 procs for 431 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 = -127.497520128 -127.497520149 -127.497520149 Force two-norm initial, final = 0.0044762 3.68584e-11 Force max component initial, final = 0.00366938 3.12923e-11 Final line search alpha, max atom move = 1 3.12923e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99954 | 0.99954 | 0.99954 | 0.0 | 81.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042723 | 0.042723 | 0.042723 | 0.0 | 3.47 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.04 Other | | 0.187 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51773 ave 51773 max 51773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51773 Ave neighs/atom = 446.319 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630603 -127.50789 -127.50789 -27.398179 13.607 -10.766641 -85.034896 -127.50789 0 630700 -127.50804 -127.50804 -0.29719068 -0.56820638 -0.1225079 -0.20085776 -127.50804 0 630800 -127.50804 -127.50804 0.15465991 0.081030986 0.28511972 0.097829032 -127.50804 0 630900 -127.50804 -127.50804 0.039128028 -0.38326756 0.25183249 0.24881915 -127.50804 0 631000 -127.50804 -127.50804 0.01703626 0.012216506 0.0222038 0.016688473 -127.50804 0 631100 -127.50804 -127.50804 0.0019476244 -0.00060954664 0.014077267 -0.0076248472 -127.50804 0 631200 -127.50804 -127.50804 0.0012425369 0.00079119186 0.0023711188 0.00056530001 -127.50804 0 631300 -127.50804 -127.50804 2.0733352e-05 2.3228836e-05 1.9167784e-05 1.9803437e-05 -127.50804 0 631376 -127.50804 -127.50804 1.2762907e-07 9.4361051e-08 1.5081697e-07 1.3770919e-07 -127.50804 0 Loop time of 2.2913 on 1 procs for 773 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 = -127.507889048 -127.50804331 -127.50804331 Force two-norm initial, final = 0.182719 4.90418e-10 Force max component initial, final = 0.175244 3.1079e-10 Final line search alpha, max atom move = 1 3.1079e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8801 | 1.8801 | 1.8801 | 0.0 | 82.05 Neigh | 0.12237 | 0.12237 | 0.12237 | 0.0 | 5.34 Comm | 0.040941 | 0.040941 | 0.040941 | 0.0 | 1.79 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.03 Other | | 0.2469 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 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 : 631376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631376 -127.52836 -127.52836 -50.33468 24.827199 -19.712477 -156.11876 -127.52836 0 631400 -127.52887 -127.52887 -0.85146359 -0.69886263 3.0845354 -4.9400636 -127.52887 0 631500 -127.52894 -127.52894 1.0104541 1.7553501 0.24387788 1.0321344 -127.52894 0 631600 -127.52894 -127.52894 0.15304656 0.20162961 0.099565206 0.15794486 -127.52894 0 631700 -127.52894 -127.52894 0.00068382516 0.02117999 -0.019878599 0.00075008453 -127.52894 0 631800 -127.52894 -127.52894 4.8835608e-07 3.7715657e-05 -4.9408013e-06 -3.1309787e-05 -127.52894 0 631900 -127.52894 -127.52894 7.0227975e-09 5.3880439e-09 9.2227895e-09 6.4575591e-09 -127.52894 0 631961 -127.52894 -127.52894 8.2797421e-09 2.43115e-08 -2.6741912e-10 7.9514507e-10 -127.52894 0 Loop time of 1.75984 on 1 procs for 585 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 = -127.528358907 -127.528940128 -127.528940128 Force two-norm initial, final = 0.33638 5.04845e-11 Force max component initial, final = 0.321714 5.00908e-11 Final line search alpha, max atom move = 1 5.00908e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3804 | 1.3804 | 1.3804 | 0.0 | 78.44 Neigh | 0.15416 | 0.15416 | 0.15416 | 0.0 | 8.76 Comm | 0.068748 | 0.068748 | 0.068748 | 0.0 | 3.91 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.03 Other | | 0.1558 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 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 : 631961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631961 -127.55883 -127.55883 -76.151373 30.801399 -29.34 -229.91552 -127.55883 0 632000 -127.56002 -127.56002 9.1384232 1.0598567 9.4107859 16.944627 -127.56002 0 632100 -127.5601 -127.5601 -2.1477873 -2.7010531 1.0099475 -4.7522563 -127.5601 0 632200 -127.56011 -127.56011 1.1701334 2.0852217 0.30202057 1.1231579 -127.56011 0 632300 -127.56011 -127.56011 -0.19580599 -0.22791273 -0.092382471 -0.26712275 -127.56011 0 632400 -127.56011 -127.56011 -0.030661145 0.015275781 -0.047947772 -0.059311445 -127.56011 0 632500 -127.56011 -127.56011 0.00018677126 -0.00040383946 0.00048926027 0.00047489297 -127.56011 0 632600 -127.56011 -127.56011 2.0259729e-05 1.7119117e-07 3.6229413e-05 2.4378583e-05 -127.56011 0 632700 -127.56011 -127.56011 1.760587e-06 2.2696741e-06 2.0462114e-06 9.658755e-07 -127.56011 0 632800 -127.56011 -127.56011 -8.1769679e-09 -9.8259718e-09 -1.2221104e-08 -2.4838277e-09 -127.56011 0 632840 -127.56011 -127.56011 4.3823403e-09 2.3922206e-09 5.5454148e-09 5.2093855e-09 -127.56011 0 Loop time of 2.81638 on 1 procs for 879 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 = -127.558829522 -127.560112213 -127.560112213 Force two-norm initial, final = 0.493763 1.8337e-11 Force max component initial, final = 0.473722 1.14238e-11 Final line search alpha, max atom move = 1 1.14238e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1851 | 2.1851 | 2.1851 | 0.0 | 77.58 Neigh | 0.25765 | 0.25765 | 0.25765 | 0.0 | 9.15 Comm | 0.080776 | 0.080776 | 0.080776 | 0.0 | 2.87 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.03 Other | | 0.2918 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632840 -127.59916 -127.59916 -98.922575 37.388776 -37.952613 -296.20389 -127.59916 0 632900 -127.60127 -127.60127 2.9038008 1.9099973 3.0170124 3.7843928 -127.60127 0 633000 -127.60135 -127.60135 0.50971574 0.56199423 0.46705484 0.50009815 -127.60135 0 633100 -127.60135 -127.60135 0.062996522 0.067795215 0.16704866 -0.04585431 -127.60135 0 633200 -127.60135 -127.60135 0.52228647 1.1835778 -0.079452791 0.46273443 -127.60135 0 633300 -127.60135 -127.60135 0.052144658 0.033812199 0.064274259 0.058347516 -127.60135 0 633400 -127.60135 -127.60135 -0.00012380143 -0.00013685454 -0.00012273358 -0.00011181617 -127.60135 0 633500 -127.60135 -127.60135 4.0738114e-05 9.175855e-05 2.7126217e-06 2.7743172e-05 -127.60135 0 633600 -127.60135 -127.60135 1.8524058e-09 -1.1119206e-07 6.3607903e-08 5.3141371e-08 -127.60135 0 633658 -127.60135 -127.60135 -9.4272574e-08 -9.7799494e-08 -2.9009021e-08 -1.5600921e-07 -127.60135 0 Loop time of 2.63756 on 1 procs for 818 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 = -127.599161859 -127.601352855 -127.601352855 Force two-norm initial, final = 0.635766 3.85332e-10 Force max component initial, final = 0.61018 3.21384e-10 Final line search alpha, max atom move = 1 3.21384e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0356 | 2.0356 | 2.0356 | 0.0 | 77.18 Neigh | 0.23524 | 0.23524 | 0.23524 | 0.0 | 8.92 Comm | 0.15025 | 0.15025 | 0.15025 | 0.0 | 5.70 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.01644 | 0.01644 | 0.01644 | 0.0 | 0.62 Other | | 0.1999 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 160 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633658 -127.64875 -127.64875 -118.09486 48.337082 -46.502747 -356.11891 -127.64875 0 633700 -127.65177 -127.65177 -4.2516851 0.19913377 3.9665473 -16.920736 -127.65177 0 633800 -127.65197 -127.65197 0.50724896 0.65281516 0.32219511 0.5467366 -127.65197 0 633900 -127.65197 -127.65197 -0.087760433 -0.10342621 -0.10356286 -0.056292224 -127.65197 0 634000 -127.65197 -127.65197 -0.10654397 -0.15039114 0.16752831 -0.33676908 -127.65197 0 634100 -127.65197 -127.65197 0.014458988 0.027245277 0.012371061 0.0037606244 -127.65197 0 634200 -127.65197 -127.65197 1.6717328e-06 5.3580745e-06 -5.7182501e-06 5.375374e-06 -127.65197 0 634300 -127.65197 -127.65197 1.7395692e-06 7.4266706e-08 1.7880502e-06 3.3563907e-06 -127.65197 0 634400 -127.65197 -127.65197 -5.5965035e-09 -9.221918e-09 -3.9028976e-09 -3.6646949e-09 -127.65197 0 634455 -127.65197 -127.65197 2.1199252e-10 -8.4193213e-11 1.0130508e-10 6.1886568e-10 -127.65197 0 Loop time of 1.80296 on 1 procs for 797 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 = -127.648750847 -127.651971345 -127.651971345 Force two-norm initial, final = 0.76541 2.16251e-12 Force max component initial, final = 0.733412 1.27456e-12 Final line search alpha, max atom move = 1 1.27456e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3866 | 1.3866 | 1.3866 | 0.0 | 76.91 Neigh | 0.23509 | 0.23509 | 0.23509 | 0.0 | 13.04 Comm | 0.04631 | 0.04631 | 0.04631 | 0.0 | 2.57 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.04 Other | | 0.134 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 114 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 : 634455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634455 -127.70615 -127.70615 -134.33909 55.449105 -56.504182 -401.9622 -127.70615 0 634500 -127.71004 -127.71004 3.1645769 -21.136794 -11.367617 41.998143 -127.71004 0 634600 -127.71032 -127.71032 -14.731608 -13.481156 -25.00562 -5.708048 -127.71032 0 634700 -127.71034 -127.71034 -2.0438787 -3.9940099 -2.408131 0.27050481 -127.71034 0 634800 -127.71034 -127.71034 -0.14643227 -1.3074808 -0.14635839 1.0145424 -127.71034 0 634900 -127.71034 -127.71034 -0.12518759 -0.28618072 -0.21464766 0.12526561 -127.71034 0 635000 -127.71034 -127.71034 -0.0256947 -0.05662527 -0.016072426 -0.0043864054 -127.71034 0 635100 -127.71034 -127.71034 0.0012285963 0.0019678447 0.00024177805 0.0014761661 -127.71034 0 635200 -127.71034 -127.71034 0.00011877274 0.00014452914 0.00012786725 8.3921839e-05 -127.71034 0 635300 -127.71034 -127.71034 -3.1707631e-09 -2.2718119e-09 -4.8263543e-09 -2.4141231e-09 -127.71034 0 635329 -127.71034 -127.71034 3.4493615e-10 3.5306405e-08 -4.7882592e-09 -2.9483337e-08 -127.71034 0 Loop time of 1.91202 on 1 procs for 874 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 = -127.706153246 -127.710341878 -127.710341878 Force two-norm initial, final = 0.865305 9.56149e-11 Force max component initial, final = 0.827565 7.26568e-11 Final line search alpha, max atom move = 1 7.26568e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4625 | 1.4625 | 1.4625 | 0.0 | 76.49 Neigh | 0.21365 | 0.21365 | 0.21365 | 0.0 | 11.17 Comm | 0.072434 | 0.072434 | 0.072434 | 0.0 | 3.79 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.04 Other | | 0.1624 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 Neighbor list builds = 160 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 : 635329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635329 -127.76855 -127.76855 -145.71626 57.969099 -65.469235 -429.64865 -127.76855 0 635400 -127.77326 -127.77326 -2.4557586 -7.3395069 -6.5577708 6.530002 -127.77326 0 635500 -127.77335 -127.77335 0.86021606 -6.0094272 -2.0900393 10.680115 -127.77335 0 635600 -127.77336 -127.77336 0.66534224 0.96827599 0.59661056 0.43114017 -127.77336 0 635700 -127.77336 -127.77336 -0.52486403 -0.78661972 0.057845485 -0.84581787 -127.77336 0 635800 -127.77336 -127.77336 -0.073364574 -0.089915041 -0.058585906 -0.071592774 -127.77336 0 635900 -127.77336 -127.77336 -0.015703992 -0.010989361 -0.028781425 -0.0073411904 -127.77336 0 636000 -127.77336 -127.77336 -0.00017424845 -0.00019705133 -0.00049212819 0.00016643418 -127.77336 0 636100 -127.77336 -127.77336 -1.7688978e-08 4.9039468e-08 1.4018414e-07 -2.4229054e-07 -127.77336 0 636133 -127.77336 -127.77336 2.6901862e-08 1.2499968e-08 4.0003391e-08 2.8202227e-08 -127.77336 0 Loop time of 1.62253 on 1 procs for 804 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 = -127.768553203 -127.773356524 -127.773356524 Force two-norm initial, final = 0.92567 1.21415e-10 Force max component initial, final = 0.884253 8.23055e-11 Final line search alpha, max atom move = 1 8.23055e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2395 | 1.2395 | 1.2395 | 0.0 | 76.39 Neigh | 0.14843 | 0.14843 | 0.14843 | 0.0 | 9.15 Comm | 0.055113 | 0.055113 | 0.055113 | 0.0 | 3.40 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.05 Other | | 0.1785 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51976 ave 51976 max 51976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51976 Ave neighs/atom = 448.069 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636133 -127.83069 -127.83069 -139.3527 63.291303 -69.247503 -412.10189 -127.83069 0 636200 -127.83514 -127.83514 2.1231187 2.3353715 2.3840188 1.6499657 -127.83514 0 636300 -127.83524 -127.83524 0.48374446 0.47950294 0.76014818 0.21158225 -127.83524 0 636400 -127.83524 -127.83524 -0.026832317 -0.030584838 0.15712881 -0.20704092 -127.83524 0 636500 -127.83524 -127.83524 0.02663079 0.026835222 -0.082861754 0.1359189 -127.83524 0 636600 -127.83524 -127.83524 0.027399966 0.040761446 0.027762486 0.013675967 -127.83524 0 636700 -127.83524 -127.83524 0.010893607 0.012095534 0.013982521 0.0066027654 -127.83524 0 636800 -127.83524 -127.83524 0.00011172019 7.2276787e-06 3.0039451e-06 0.00032492894 -127.83524 0 636829 -127.83524 -127.83524 -0.00074452345 0.00020085444 -0.00092045777 -0.001513967 -127.83524 0 Loop time of 1.60005 on 1 procs for 696 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 = -127.830685713 -127.8352388 -127.8352388 Force two-norm initial, final = 0.892683 3.76776e-06 Force max component initial, final = 0.847825 3.11492e-06 Final line search alpha, max atom move = 1 3.11492e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2536 | 1.2536 | 1.2536 | 0.0 | 78.34 Neigh | 0.13398 | 0.13398 | 0.13398 | 0.0 | 8.37 Comm | 0.057124 | 0.057124 | 0.057124 | 0.0 | 3.57 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.012959 | 0.012959 | 0.012959 | 0.0 | 0.81 Other | | 0.1423 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 95 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 : 636829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636829 -127.884 -127.884 -119.55693 62.005481 -69.757478 -350.91878 -127.884 0 636900 -127.88715 -127.88715 -4.4461523 -5.5678051 1.3071934 -9.0778453 -127.88715 0 637000 -127.88725 -127.88725 1.522866 2.24832 2.0017751 0.31850307 -127.88725 0 637100 -127.88725 -127.88725 0.60395803 0.78865161 0.94148992 0.081732547 -127.88725 0 637200 -127.88725 -127.88725 -0.18056328 0.013843669 -0.2507706 -0.3047629 -127.88725 0 637300 -127.88725 -127.88725 0.00070673381 0.014959168 0.014228569 -0.027067535 -127.88725 0 637400 -127.88725 -127.88725 3.3598694e-05 0.00061394411 -0.00064371119 0.00013056316 -127.88725 0 637498 -127.88725 -127.88725 -2.6852389e-05 -0.00010708665 1.1722744e-05 1.4806741e-05 -127.88725 0 Loop time of 1.82244 on 1 procs for 669 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 = -127.883996717 -127.887249937 -127.887249937 Force two-norm initial, final = 0.766243 2.25293e-07 Force max component initial, final = 0.721702 2.20135e-07 Final line search alpha, max atom move = 1 2.20135e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.403 | 1.403 | 1.403 | 0.0 | 76.98 Neigh | 0.1844 | 0.1844 | 0.1844 | 0.0 | 10.12 Comm | 0.059898 | 0.059898 | 0.059898 | 0.0 | 3.29 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.04 Other | | 0.1742 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 637498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637498 -127.91718 -127.91718 -71.743587 60.482903 -63.91575 -211.79791 -127.91718 0 637500 -127.91726 -127.91726 -25.476173 -38.13417 -32.248075 -6.0462736 -127.91726 0 637600 -127.91837 -127.91837 0.23821837 -0.83064945 -2.8038337 4.3491382 -127.91837 0 637700 -127.91838 -127.91838 -10.204229 -11.599154 -8.5055904 -10.507942 -127.91838 0 637800 -127.91839 -127.91839 -0.056836773 -0.10140748 -0.16557196 0.096469123 -127.91839 0 637900 -127.91839 -127.91839 -0.0081943642 -0.0021013186 -0.039903128 0.017421354 -127.91839 0 638000 -127.91839 -127.91839 -0.00029436503 0.00038643731 0.00049445824 -0.0017639906 -127.91839 0 638100 -127.91839 -127.91839 -8.7458221e-05 -7.7757251e-05 -0.00011325596 -7.1361452e-05 -127.91839 0 638135 -127.91839 -127.91839 0.00012089443 0.00015528662 0.00011247967 9.4916987e-05 -127.91839 0 Loop time of 1.39711 on 1 procs for 637 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 = -127.917184973 -127.91838643 -127.91838643 Force two-norm initial, final = 0.483237 4.5707e-07 Force max component initial, final = 0.435461 3.19172e-07 Final line search alpha, max atom move = 1 3.19172e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0845 | 1.0845 | 1.0845 | 0.0 | 77.62 Neigh | 0.1013 | 0.1013 | 0.1013 | 0.0 | 7.25 Comm | 0.056762 | 0.056762 | 0.056762 | 0.0 | 4.06 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.1536 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51991 ave 51991 max 51991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51991 Ave neighs/atom = 448.198 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 : 638135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638135 -127.91904 -127.91904 -1.0068642 54.442674 -50.039083 -7.4241828 -127.91904 0 638200 -127.91905 -127.91905 0.18251966 0.074081833 0.49973415 -0.026257011 -127.91905 0 638300 -127.91905 -127.91905 -0.075285848 -0.070112122 -0.032414618 -0.1233308 -127.91905 0 638400 -127.91905 -127.91905 -0.032479677 0.027813737 -0.031154998 -0.094097772 -127.91905 0 638500 -127.91905 -127.91905 -0.0077113823 -0.01194166 -0.026620429 0.015427942 -127.91905 0 638600 -127.91905 -127.91905 -2.1169581e-05 2.603552e-05 -1.5178018e-06 -8.8026461e-05 -127.91905 0 638700 -127.91905 -127.91905 8.8908236e-06 1.8093918e-05 -4.0100174e-06 1.2588571e-05 -127.91905 0 638800 -127.91905 -127.91905 -4.4475502e-08 -1.5422449e-07 -1.9536268e-07 2.1616066e-07 -127.91905 0 638900 -127.91905 -127.91905 -3.7443156e-09 -5.5471128e-09 -2.4761846e-08 1.9076012e-08 -127.91905 0 638917 -127.91905 -127.91905 -1.9827882e-08 -2.9845809e-08 -1.1085255e-08 -1.8552583e-08 -127.91905 0 Loop time of 2.24536 on 1 procs for 782 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 = -127.919042142 -127.919052958 -127.919052958 Force two-norm initial, final = 0.15283 7.97758e-11 Force max component initial, final = 0.111917 6.1348e-11 Final line search alpha, max atom move = 1 6.1348e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9042 | 1.9042 | 1.9042 | 0.0 | 84.81 Neigh | 0.021147 | 0.021147 | 0.021147 | 0.0 | 0.94 Comm | 0.084496 | 0.084496 | 0.084496 | 0.0 | 3.76 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.04 Other | | 0.2345 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51991 ave 51991 max 51991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51991 Ave neighs/atom = 448.198 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 : 638917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638917 -127.88517 -127.88517 81.649052 39.233822 -25.371189 231.08452 -127.88517 0 639000 -127.88644 -127.88644 -0.78609021 -3.0052187 -4.2139932 4.8609413 -127.88644 0 639100 -127.88646 -127.88646 0.28210708 0.047331165 1.0104864 -0.21149631 -127.88646 0 639200 -127.88646 -127.88646 -0.031671779 0.16914859 0.15321393 -0.41737785 -127.88646 0 639300 -127.88646 -127.88646 0.0075984704 0.0050807897 -0.0062660378 0.023980659 -127.88646 0 639400 -127.88646 -127.88646 -0.0028825276 -0.0044124595 -0.00050127339 -0.00373385 -127.88646 0 639500 -127.88646 -127.88646 -1.1003281e-05 0.00043621689 0.00051939679 -0.00098862353 -127.88646 0 639557 -127.88646 -127.88646 -0.00015928286 -0.00017034369 -0.00017834666 -0.00012915824 -127.88646 0 Loop time of 1.48877 on 1 procs for 640 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 = -127.885169125 -127.886460727 -127.886460727 Force two-norm initial, final = 0.498323 5.7264e-07 Force max component initial, final = 0.475034 3.66698e-07 Final line search alpha, max atom move = 1 3.66698e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1088 | 1.1088 | 1.1088 | 0.0 | 74.48 Neigh | 0.21905 | 0.21905 | 0.21905 | 0.0 | 14.71 Comm | 0.036043 | 0.036043 | 0.036043 | 0.0 | 2.42 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.04 Other | | 0.124 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 639557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639557 -127.8219 -127.8219 154.34405 21.126885 -4.7754435 446.68072 -127.8219 0 639600 -127.82624 -127.82624 5.1317587 12.11584 7.3524681 -4.0730323 -127.82624 0 639700 -127.82649 -127.82649 0.56238589 1.2673215 -0.64922612 1.0690623 -127.82649 0 639800 -127.82649 -127.82649 -1.0066849 -1.139887 -1.2096603 -0.67050731 -127.82649 0 639900 -127.82649 -127.82649 -0.041331725 -0.0081124417 -0.14890255 0.033019814 -127.82649 0 640000 -127.82649 -127.82649 -0.014650595 -0.030073796 -0.077871992 0.063994002 -127.82649 0 640100 -127.82649 -127.82649 -0.0014745238 -0.0056328532 -0.00029115836 0.0015004403 -127.82649 0 640200 -127.82649 -127.82649 -0.006294258 -0.0045402748 -0.0039689779 -0.010373521 -127.82649 0 640281 -127.82649 -127.82649 -1.9875714e-05 -0.00028418738 -6.3629913e-06 0.00023092323 -127.82649 0 Loop time of 1.48227 on 1 procs for 724 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 = -127.821902696 -127.826491191 -127.826491191 Force two-norm initial, final = 0.946261 1.30893e-06 Force max component initial, final = 0.918391 5.8454e-07 Final line search alpha, max atom move = 1 5.8454e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1193 | 1.1193 | 1.1193 | 0.0 | 75.51 Neigh | 0.14952 | 0.14952 | 0.14952 | 0.0 | 10.09 Comm | 0.071234 | 0.071234 | 0.071234 | 0.0 | 4.81 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.05 Other | | 0.1414 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 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 : 640281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640281 -127.74256 -127.74256 201.91219 -4.838414 13.51324 597.06174 -127.74256 0 640300 -127.74919 -127.74919 -3.1366428 46.898572 -23.228813 -33.079687 -127.74919 0 640400 -127.75026 -127.75026 -8.6255333 -1.0665169 -34.801556 9.9914734 -127.75026 0 640500 -127.75028 -127.75028 0.39030603 -0.87038808 4.153273 -2.1119668 -127.75028 0 640600 -127.75028 -127.75028 0.32050267 1.7449737 0.025518848 -0.80898457 -127.75028 0 640700 -127.75028 -127.75028 -0.062965638 0.011442733 -0.10492926 -0.09541039 -127.75028 0 640800 -127.75028 -127.75028 0.032713408 0.036018208 0.054986098 0.0071359183 -127.75028 0 640900 -127.75028 -127.75028 0.0044389865 -0.0032589212 0.0123553 0.0042205812 -127.75028 0 641000 -127.75028 -127.75028 -0.0001987348 -0.012512745 0.0050996392 0.0068169016 -127.75028 0 641026 -127.75028 -127.75028 -0.0018681703 -0.0044628019 -0.0059224848 0.0047807757 -127.75028 0 Loop time of 1.5052 on 1 procs for 745 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 = -127.742559297 -127.750279924 -127.750279924 Force two-norm initial, final = 1.26307 1.83132e-05 Force max component initial, final = 1.22798 1.21855e-05 Final line search alpha, max atom move = 1 1.21855e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1165 | 1.1165 | 1.1165 | 0.0 | 74.17 Neigh | 0.20181 | 0.20181 | 0.20181 | 0.0 | 13.41 Comm | 0.061359 | 0.061359 | 0.061359 | 0.0 | 4.08 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.05 Other | | 0.1246 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641026 -127.65932 -127.65932 222.89672 -16.891662 23.308382 662.27345 -127.65932 0 641100 -127.66825 -127.66825 -2.8159187 -2.4827863 -3.0014798 -2.9634901 -127.66825 0 641200 -127.66852 -127.66852 -18.430377 -21.501887 -13.505946 -20.283298 -127.66852 0 641300 -127.66853 -127.66853 -1.1885187 -2.2942177 0.80576214 -2.0771004 -127.66853 0 641400 -127.66853 -127.66853 -0.40929114 -0.71668328 -0.36141665 -0.14977348 -127.66853 0 641500 -127.66853 -127.66853 -0.086314967 -0.068756828 -0.083431498 -0.10675657 -127.66853 0 641600 -127.66853 -127.66853 -0.0012119843 -0.0027328009 -0.00011722914 -0.00078592302 -127.66853 0 641700 -127.66853 -127.66853 7.6299715e-05 0.0040266706 -0.0028881418 -0.00090962967 -127.66853 0 641800 -127.66853 -127.66853 -1.5292767e-07 -1.504597e-07 -1.6276236e-07 -1.4556095e-07 -127.66853 0 641900 -127.66853 -127.66853 1.1589569e-08 -2.9495431e-09 -2.1842611e-08 5.9560862e-08 -127.66853 0 641974 -127.66853 -127.66853 -1.1812876e-09 2.0497645e-09 3.7051747e-09 -9.2988019e-09 -127.66853 0 Loop time of 2.66113 on 1 procs for 948 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 = -127.65931797 -127.668528195 -127.668528195 Force two-norm initial, final = 1.40161 2.28481e-11 Force max component initial, final = 1.36269 1.91319e-11 Final line search alpha, max atom move = 1 1.91319e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0542 | 2.0542 | 2.0542 | 0.0 | 77.19 Neigh | 0.26542 | 0.26542 | 0.26542 | 0.0 | 9.97 Comm | 0.11958 | 0.11958 | 0.11958 | 0.0 | 4.49 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.04 Other | | 0.2206 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51854 ave 51854 max 51854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51854 Ave neighs/atom = 447.017 Neighbor list builds = 142 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 : 641974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641974 -127.57989 -127.57989 218.09723 -31.891935 27.019955 659.16368 -127.57989 0 642000 -127.58798 -127.58798 -79.172229 -27.350701 -160.38169 -49.784299 -127.58798 0 642100 -127.58883 -127.58883 -5.4071678 -10.343764 -1.9790736 -3.8986663 -127.58883 0 642200 -127.58887 -127.58887 -0.13750108 -0.097191485 -0.21298255 -0.1023292 -127.58887 0 642300 -127.58888 -127.58888 0.092462683 -0.10875491 0.090086691 0.29605627 -127.58888 0 642400 -127.58888 -127.58888 -0.013543088 -0.021836599 0.017396101 -0.036188766 -127.58888 0 642500 -127.58888 -127.58888 -0.0010094434 0.0020555845 -0.0080490661 0.0029651514 -127.58888 0 642600 -127.58888 -127.58888 -0.0031545632 -0.0078864975 0.0040994864 -0.0056766783 -127.58888 0 642700 -127.58888 -127.58888 -0.010437672 -0.01141341 -0.0099915673 -0.0099080376 -127.58888 0 642800 -127.58888 -127.58888 3.0326454e-07 7.3355708e-06 2.0440339e-06 -8.4698111e-06 -127.58888 0 642900 -127.58888 -127.58888 -1.6034895e-08 -1.7790658e-08 -1.4165423e-08 -1.6148604e-08 -127.58888 0 642972 -127.58888 -127.58888 -2.2073439e-09 -1.3315607e-09 -2.8039628e-09 -2.4865081e-09 -127.58888 0 Loop time of 3.00697 on 1 procs for 998 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 = -127.579890098 -127.588875624 -127.588875624 Force two-norm initial, final = 1.3963 8.91072e-12 Force max component initial, final = 1.35695 5.77472e-12 Final line search alpha, max atom move = 1 5.77472e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2282 | 2.2282 | 2.2282 | 0.0 | 74.10 Neigh | 0.35242 | 0.35242 | 0.35242 | 0.0 | 11.72 Comm | 0.14189 | 0.14189 | 0.14189 | 0.0 | 4.72 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.04 Other | | 0.2831 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51762 ave 51762 max 51762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51762 Ave neighs/atom = 446.224 Neighbor list builds = 140 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642972 -127.55846 -127.55846 76.231951 17.746899 -20.654645 231.6036 -127.55846 0 643000 -127.55955 -127.55955 -2.6234825 -1.1193981 -4.0037713 -2.7472782 -127.55955 0 643100 -127.55964 -127.55964 0.63226527 0.39217359 0.55241045 0.95221177 -127.55964 0 643200 -127.55965 -127.55965 0.13952506 0.062813994 0.20066999 0.15509121 -127.55965 0 643300 -127.55965 -127.55965 -0.0045493979 -0.012725216 0.016678799 -0.017601776 -127.55965 0 643400 -127.55965 -127.55965 -0.00074821181 0.014894705 0.018025278 -0.035164618 -127.55965 0 643500 -127.55965 -127.55965 -7.4810587e-05 -5.6555265e-05 -0.00028581753 0.00011794103 -127.55965 0 643600 -127.55965 -127.55965 -5.6738707e-07 -4.4683629e-06 3.1132615e-06 -3.4705988e-07 -127.55965 0 643700 -127.55965 -127.55965 -4.5866572e-09 -4.0073809e-08 2.5969572e-08 3.4426489e-10 -127.55965 0 643750 -127.55965 -127.55965 1.534843e-09 6.3673133e-10 3.903089e-09 6.4708766e-11 -127.55965 0 Loop time of 2.21037 on 1 procs for 778 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 = -127.558457806 -127.559647077 -127.559647077 Force two-norm initial, final = 0.492792 1.77517e-11 Force max component initial, final = 0.477014 8.04053e-12 Final line search alpha, max atom move = 1 8.04053e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.768 | 1.768 | 1.768 | 0.0 | 79.99 Neigh | 0.12233 | 0.12233 | 0.12233 | 0.0 | 5.53 Comm | 0.06208 | 0.06208 | 0.06208 | 0.0 | 2.81 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.04 Other | | 0.2569 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51778 ave 51778 max 51778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51778 Ave neighs/atom = 446.362 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 : 643750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643750 -127.47824 -127.47824 206.20163 -33.971188 21.618405 630.95767 -127.47824 0 643800 -127.48594 -127.48594 5.0417656 4.1500882 8.8458186 2.1293899 -127.48594 0 643900 -127.48626 -127.48626 0.87904537 -2.6211517 5.284508 -0.026220189 -127.48626 0 644000 -127.48628 -127.48628 -0.051191571 -0.22166475 -0.46280645 0.53089648 -127.48628 0 644100 -127.48628 -127.48628 -0.030545351 0.023447142 -0.089166657 -0.025916536 -127.48628 0 644200 -127.48628 -127.48628 0.040323019 0.12370595 0.12588126 -0.12861815 -127.48628 0 644300 -127.48628 -127.48628 0.23906526 0.48615285 0.20877721 0.022265706 -127.48628 0 644400 -127.48628 -127.48628 -0.091437365 -0.096085361 -0.10317299 -0.075053748 -127.48628 0 644500 -127.48628 -127.48628 0.020317899 0.0027726921 -0.088790342 0.14697135 -127.48628 0 644600 -127.48628 -127.48628 -0.00056665313 -0.00032386576 -0.0015433927 0.00016729909 -127.48628 0 644700 -127.48628 -127.48628 1.0688003e-06 -2.224363e-05 -9.1213341e-06 3.4571365e-05 -127.48628 0 644800 -127.48628 -127.48628 1.8733283e-08 -2.6754639e-06 -5.8858185e-07 3.3202456e-06 -127.48628 0 644900 -127.48628 -127.48628 -8.7392016e-10 -1.3277185e-09 -1.5685559e-09 2.7451393e-10 -127.48628 0 644906 -127.48628 -127.48628 -1.7660032e-09 -1.3703727e-08 4.0533815e-09 4.3523357e-09 -127.48628 0 Loop time of 2.40002 on 1 procs for 1156 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 = -127.478242912 -127.486279887 -127.486279887 Force two-norm initial, final = 1.33572 3.09854e-11 Force max component initial, final = 1.29977 2.82459e-11 Final line search alpha, max atom move = 1 2.82459e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8317 | 1.8317 | 1.8317 | 0.0 | 76.32 Neigh | 0.20869 | 0.20869 | 0.20869 | 0.0 | 8.70 Comm | 0.083982 | 0.083982 | 0.083982 | 0.0 | 3.50 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.05 Other | | 0.2741 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 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 : 644906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644906 -127.41658 -127.41658 175.79048 -39.687549 18.314374 548.74461 -127.41658 0 645000 -127.42267 -127.42267 -7.9990391 -9.9526879 17.347114 -31.391544 -127.42267 0 645100 -127.42273 -127.42273 0.083713095 3.4535421 -2.5152298 -0.68717297 -127.42273 0 645200 -127.42274 -127.42274 -0.034804671 -0.26175136 -0.14397377 0.30131112 -127.42274 0 645300 -127.42274 -127.42274 -0.046387562 -0.060902038 0.008389001 -0.086649649 -127.42274 0 645400 -127.42274 -127.42274 0.00047660681 0.0055194753 -0.0057429161 0.0016532612 -127.42274 0 645466 -127.42274 -127.42274 1.6485086e-05 -3.8936947e-05 -1.825986e-05 0.00010665207 -127.42274 0 Loop time of 1.28159 on 1 procs for 560 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 = -127.416583305 -127.422737429 -127.422737429 Force two-norm initial, final = 1.16328 2.71407e-07 Force max component initial, final = 1.13097 2.19808e-07 Final line search alpha, max atom move = 1 2.19808e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95271 | 0.95271 | 0.95271 | 0.0 | 74.34 Neigh | 0.13663 | 0.13663 | 0.13663 | 0.0 | 10.66 Comm | 0.038182 | 0.038182 | 0.038182 | 0.0 | 2.98 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.04 Other | | 0.1534 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 Neighbor list builds = 132 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 : 645466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645466 -127.36504 -127.36504 146.62543 -39.154207 16.524718 462.50579 -127.36504 0 645500 -127.36913 -127.36913 -50.218016 -48.909835 -49.565 -52.179213 -127.36913 0 645600 -127.36945 -127.36945 -2.9166103 -3.5639792 -4.7347126 -0.45113924 -127.36945 0 645700 -127.36947 -127.36947 -0.027251516 0.023323235 0.099795148 -0.20487293 -127.36947 0 645800 -127.36947 -127.36947 -0.046398044 0.064984309 -0.16756023 -0.036618208 -127.36947 0 645900 -127.36947 -127.36947 0.024471284 0.029807932 0.059865625 -0.016259706 -127.36947 0 646000 -127.36947 -127.36947 -0.0026936457 0.033155331 -0.0037981868 -0.037438081 -127.36947 0 646100 -127.36947 -127.36947 -0.0011010119 0.0040080762 -0.0075209812 0.00020986928 -127.36947 0 646200 -127.36947 -127.36947 -0.0001193487 0.0018853079 -0.0026179982 0.00037464416 -127.36947 0 646252 -127.36947 -127.36947 2.3074368e-06 5.0673814e-06 -2.9878706e-06 4.8427997e-06 -127.36947 0 Loop time of 1.49227 on 1 procs for 786 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -127.365041264 -127.369468374 -127.369468374 Force two-norm initial, final = 0.981486 2.77353e-08 Force max component initial, final = 0.953645 1.04529e-08 Final line search alpha, max atom move = 0.5 5.22645e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1805 | 1.1805 | 1.1805 | 0.0 | 79.10 Neigh | 0.12939 | 0.12939 | 0.12939 | 0.0 | 8.67 Comm | 0.064059 | 0.064059 | 0.064059 | 0.0 | 4.29 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.05 Other | | 0.1174 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 Neighbor list builds = 127 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 : 646252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646252 -127.32353 -127.32353 118.22273 -34.710915 14.682723 374.69639 -127.32353 0 646300 -127.3263 -127.3263 2.2769642 2.1381824 1.3327271 3.3599832 -127.3263 0 646400 -127.32646 -127.32646 1.7443512 4.0078119 1.0427002 0.18254165 -127.32646 0 646500 -127.32646 -127.32646 0.89022465 2.4778751 -0.86090589 1.0537048 -127.32646 0 646600 -127.32646 -127.32646 0.20769498 0.44374471 -0.28590915 0.46524938 -127.32646 0 646700 -127.32646 -127.32646 -0.017088669 -0.024451527 -0.005136749 -0.021677732 -127.32646 0 646800 -127.32646 -127.32646 -0.00040985733 0.0022339362 -0.0019431966 -0.0015203115 -127.32646 0 646900 -127.32646 -127.32646 0.0058794625 0.0056789546 0.0051603361 0.0067990968 -127.32646 0 647000 -127.32646 -127.32646 -7.5426311e-08 -5.7955458e-05 4.8788834e-05 8.940345e-06 -127.32646 0 647100 -127.32646 -127.32646 7.1389643e-08 -3.2892174e-08 -3.3923287e-08 2.8098439e-07 -127.32646 0 647185 -127.32646 -127.32646 -2.695078e-09 -2.6864829e-09 -2.4697158e-09 -2.9290354e-09 -127.32646 0 Loop time of 2.23681 on 1 procs for 933 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 = -127.323527897 -127.32646491 -127.32646491 Force two-norm initial, final = 0.795757 1.69463e-11 Force max component initial, final = 0.772881 6.04167e-12 Final line search alpha, max atom move = 1 6.04167e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7814 | 1.7814 | 1.7814 | 0.0 | 79.64 Neigh | 0.11359 | 0.11359 | 0.11359 | 0.0 | 5.08 Comm | 0.12347 | 0.12347 | 0.12347 | 0.0 | 5.52 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.04 Other | | 0.2173 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 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 : 647185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647185 -127.2917 -127.2917 90.520233 -27.638449 10.490215 288.70893 -127.2917 0 647200 -127.29314 -127.29314 -64.916178 -14.249955 -78.648539 -101.85004 -127.29314 0 647300 -127.29345 -127.29345 -3.7721835 -9.5968568 -1.3712075 -0.34848626 -127.29345 0 647400 -127.29346 -127.29346 0.081054601 0.70253085 0.044202069 -0.50356912 -127.29346 0 647500 -127.29346 -127.29346 -0.24812545 -0.51785017 0.57689923 -0.80342541 -127.29346 0 647600 -127.29346 -127.29346 0.024642567 -0.013847293 0.12635242 -0.038577424 -127.29346 0 647700 -127.29346 -127.29346 -0.072742896 -0.053846799 -0.13609125 -0.028290645 -127.29346 0 647800 -127.29346 -127.29346 -0.062816208 -0.10759888 -0.016521936 -0.06432781 -127.29346 0 647900 -127.29346 -127.29346 0.0069228817 -0.0011193996 0.062458443 -0.040570398 -127.29346 0 648000 -127.29346 -127.29346 0.00028418596 0.00015947657 0.000184402 0.00050867931 -127.29346 0 648100 -127.29346 -127.29346 3.0029143e-07 -1.6311703e-06 2.3375575e-06 1.9448708e-07 -127.29346 0 648200 -127.29346 -127.29346 5.9905295e-09 2.0473697e-09 -3.4687702e-09 1.9392989e-08 -127.29346 0 648291 -127.29346 -127.29346 -6.0318858e-09 -1.4005132e-08 -5.4305343e-09 1.340009e-09 -127.29346 0 Loop time of 2.62523 on 1 procs for 1106 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.291704985 -127.293461246 -127.293461246 Force two-norm initial, final = 0.61312 3.13094e-11 Force max component initial, final = 0.595701 2.89049e-11 Final line search alpha, max atom move = 1 2.89049e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1027 | 2.1027 | 2.1027 | 0.0 | 80.10 Neigh | 0.17829 | 0.17829 | 0.17829 | 0.0 | 6.79 Comm | 0.11643 | 0.11643 | 0.11643 | 0.0 | 4.44 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.04 Other | | 0.2264 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51682 ave 51682 max 51682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51682 Ave neighs/atom = 445.534 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 : 648291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648291 -127.2693 -127.2693 62.759131 -21.941952 6.9077813 203.31156 -127.2693 0 648300 -127.26993 -127.26993 -82.608522 -0.52723935 -170.03953 -77.258798 -127.26993 0 648400 -127.27018 -127.27018 0.19989158 -1.6046669 1.8793769 0.32496473 -127.27018 0 648500 -127.27018 -127.27018 0.14025849 -0.078186636 0.21435298 0.28460911 -127.27018 0 648600 -127.27018 -127.27018 0.0022330784 -0.00088638714 -0.0003976787 0.0079833012 -127.27018 0 648700 -127.27018 -127.27018 -0.00030549848 -4.3725663e-05 -0.0008172075 -5.5562279e-05 -127.27018 0 648800 -127.27018 -127.27018 7.0681779e-07 1.2103168e-06 -2.7353022e-07 1.1836668e-06 -127.27018 0 648900 -127.27018 -127.27018 3.7997522e-08 3.9067583e-09 7.7896287e-08 3.2189521e-08 -127.27018 0 648971 -127.27018 -127.27018 1.2387373e-08 9.1743736e-09 8.2590429e-09 1.9728702e-08 -127.27018 0 Loop time of 2.00034 on 1 procs for 680 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 = -127.269300099 -127.270184136 -127.270184136 Force two-norm initial, final = 0.43219 4.80707e-11 Force max component initial, final = 0.419601 4.07167e-11 Final line search alpha, max atom move = 1 4.07167e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5246 | 1.5246 | 1.5246 | 0.0 | 76.22 Neigh | 0.17709 | 0.17709 | 0.17709 | 0.0 | 8.85 Comm | 0.10074 | 0.10074 | 0.10074 | 0.0 | 5.04 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.03 Other | | 0.1971 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51625 ave 51625 max 51625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51625 Ave neighs/atom = 445.043 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 : 648971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648971 -127.25604 -127.25604 37.540846 -11.930608 4.4331715 120.11997 -127.25604 0 649000 -127.25632 -127.25632 -13.377173 -7.4143946 -19.497304 -13.219821 -127.25632 0 649100 -127.25635 -127.25635 -0.1197745 -0.23130846 -0.13285102 0.0048359908 -127.25635 0 649200 -127.25635 -127.25635 0.25950223 0.12951898 0.30413804 0.34484968 -127.25635 0 649300 -127.25635 -127.25635 -0.18770512 -0.23596487 -0.10483179 -0.22231869 -127.25635 0 649400 -127.25635 -127.25635 -0.0073393055 0.096897084 -0.1237926 0.0048775959 -127.25635 0 649500 -127.25635 -127.25635 0.00013544809 -0.00014920196 0.00030811874 0.00024742749 -127.25635 0 649600 -127.25635 -127.25635 1.345679e-05 3.1655959e-05 1.4035004e-05 -5.3205934e-06 -127.25635 0 649700 -127.25635 -127.25635 5.4559935e-07 2.2307007e-06 3.4676015e-06 -4.0615042e-06 -127.25635 0 649767 -127.25635 -127.25635 2.3110051e-09 2.2275588e-09 2.3632481e-09 2.3422084e-09 -127.25635 0 Loop time of 2.31368 on 1 procs for 796 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 = -127.256038032 -127.256351721 -127.256351721 Force two-norm initial, final = 0.255149 1.16041e-11 Force max component initial, final = 0.247951 4.87869e-12 Final line search alpha, max atom move = 1 4.87869e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9107 | 1.9107 | 1.9107 | 0.0 | 82.58 Neigh | 0.098855 | 0.098855 | 0.098855 | 0.0 | 4.27 Comm | 0.065834 | 0.065834 | 0.065834 | 0.0 | 2.85 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.03 Other | | 0.2374 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51625 ave 51625 max 51625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51625 Ave neighs/atom = 445.043 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 : 649767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649767 -127.25182 -127.25182 12.173138 -3.5738696 1.6853194 38.407964 -127.25182 0 649800 -127.25185 -127.25185 -4.6589029 -7.5246377 -6.7752936 0.32322267 -127.25185 0 649900 -127.25185 -127.25185 0.095725837 -0.13816973 0.069667879 0.35567936 -127.25185 0 650000 -127.25185 -127.25185 -0.074092561 0.080807458 -0.10482315 -0.19826199 -127.25185 0 650100 -127.25185 -127.25185 -0.013535029 -0.021610125 0.0049069579 -0.02390192 -127.25185 0 650200 -127.25185 -127.25185 -0.00053605994 0.0030224369 -0.0032486936 -0.001381923 -127.25185 0 650300 -127.25185 -127.25185 -2.092204e-05 -1.5107011e-05 -2.7513206e-05 -2.0145903e-05 -127.25185 0 650400 -127.25185 -127.25185 -3.8901485e-06 -1.5652639e-06 -2.2660056e-06 -7.8391761e-06 -127.25185 0 650500 -127.25185 -127.25185 -9.7087183e-08 -2.7258702e-08 -1.3427745e-07 -1.297254e-07 -127.25185 0 650600 -127.25185 -127.25185 -2.1793661e-09 -3.0369699e-09 -1.6627831e-09 -1.8383453e-09 -127.25185 0 650648 -127.25185 -127.25185 -3.3791574e-09 -1.0473831e-08 2.2632858e-09 -1.9269267e-09 -127.25185 0 Loop time of 1.90935 on 1 procs for 881 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 = -127.25182038 -127.251853799 -127.251853799 Force two-norm initial, final = 0.0816388 2.30063e-11 Force max component initial, final = 0.0792901 2.16232e-11 Final line search alpha, max atom move = 1 2.16232e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5409 | 1.5409 | 1.5409 | 0.0 | 80.70 Neigh | 0.041779 | 0.041779 | 0.041779 | 0.0 | 2.19 Comm | 0.077871 | 0.077871 | 0.077871 | 0.0 | 4.08 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.05 Other | | 0.2476 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51601 ave 51601 max 51601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51601 Ave neighs/atom = 444.836 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 : 650648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650648 -127.25655 -127.25655 -11.90519 4.8181903 -1.4783881 -39.055371 -127.25655 0 650700 -127.25659 -127.25659 -2.3043855 1.5120156 -2.5551568 -5.8700154 -127.25659 0 650800 -127.25659 -127.25659 -0.036137643 -0.074276345 -0.21518629 0.1810497 -127.25659 0 650900 -127.25659 -127.25659 -0.00068510887 -0.0011763172 -0.00043507302 -0.00044393638 -127.25659 0 650916 -127.25659 -127.25659 -0.0024975345 -0.0054243862 -0.000878931 -0.0011892863 -127.25659 0 Loop time of 0.545783 on 1 procs for 268 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 = -127.256553852 -127.256588497 -127.256588497 Force two-norm initial, final = 0.0832062 1.17102e-05 Force max component initial, final = 0.0806294 1.11982e-05 Final line search alpha, max atom move = 1 1.11982e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45201 | 0.45201 | 0.45201 | 0.0 | 82.82 Neigh | 0.025007 | 0.025007 | 0.025007 | 0.0 | 4.58 Comm | 0.014928 | 0.014928 | 0.014928 | 0.0 | 2.74 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.05 Other | | 0.0535 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51593 ave 51593 max 51593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51593 Ave neighs/atom = 444.767 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 : 650916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650916 -127.27028 -127.27028 -35.403797 12.544785 -3.1652693 -115.59091 -127.27028 0 651000 -127.27058 -127.27058 -0.57646878 -1.0139004 -0.31819047 -0.3973155 -127.27058 0 651100 -127.27059 -127.27059 0.17068002 0.074904854 0.024645989 0.41248923 -127.27059 0 651200 -127.27059 -127.27059 0.051266049 0.05817061 0.14108695 -0.04545941 -127.27059 0 651300 -127.27059 -127.27059 -0.0071951598 -0.011964068 -0.025899854 0.016278442 -127.27059 0 651400 -127.27059 -127.27059 -3.5408625e-05 -0.00037799069 0.00020674208 6.5022734e-05 -127.27059 0 651500 -127.27059 -127.27059 -7.4707088e-06 -6.5946341e-05 -1.0679254e-05 5.4213469e-05 -127.27059 0 651600 -127.27059 -127.27059 -1.0525435e-08 -1.9241609e-07 -3.1342954e-08 1.9218274e-07 -127.27059 0 651700 -127.27059 -127.27059 1.4856472e-08 1.4406691e-08 2.6437852e-08 3.7248732e-09 -127.27059 0 651764 -127.27059 -127.27059 8.8324366e-09 3.0007275e-08 1.3463288e-09 -4.8562937e-09 -127.27059 0 Loop time of 2.15567 on 1 procs for 848 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 = -127.270278792 -127.27058568 -127.27058568 Force two-norm initial, final = 0.245717 6.5391e-11 Force max component initial, final = 0.238628 6.19405e-11 Final line search alpha, max atom move = 1 6.19405e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7535 | 1.7535 | 1.7535 | 0.0 | 81.34 Neigh | 0.08954 | 0.08954 | 0.08954 | 0.0 | 4.15 Comm | 0.047095 | 0.047095 | 0.047095 | 0.0 | 2.18 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.04 Other | | 0.2645 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51569 ave 51569 max 51569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51569 Ave neighs/atom = 444.56 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651764 -127.29318 -127.29318 -59.015233 20.221278 -6.3668672 -190.90011 -127.29318 0 651800 -127.29398 -127.29398 4.4222493 3.7207985 8.0319643 1.5139852 -127.29398 0 651900 -127.29403 -127.29403 -1.7061312 -3.4456309 -0.32941632 -1.3433463 -127.29403 0 652000 -127.29403 -127.29403 0.12721309 -0.33193286 0.27239862 0.44117349 -127.29403 0 652100 -127.29403 -127.29403 -0.35047177 -0.41498093 -0.44435606 -0.19207831 -127.29403 0 652200 -127.29403 -127.29403 -0.012628027 -0.023492542 0.0028457548 -0.017237294 -127.29403 0 652251 -127.29403 -127.29403 0.00056977008 -0.0032726751 0.0029965207 0.0019854646 -127.29403 0 Loop time of 1.0183 on 1 procs for 487 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 = -127.293180618 -127.294030398 -127.294030398 Force two-norm initial, final = 0.405703 1.4346e-05 Force max component initial, final = 0.394056 6.75417e-06 Final line search alpha, max atom move = 1 6.75417e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76025 | 0.76025 | 0.76025 | 0.0 | 74.66 Neigh | 0.12373 | 0.12373 | 0.12373 | 0.0 | 12.15 Comm | 0.043663 | 0.043663 | 0.043663 | 0.0 | 4.29 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.05 Other | | 0.09009 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51609 ave 51609 max 51609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51609 Ave neighs/atom = 444.905 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 : 652251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652251 -127.32549 -127.32549 -83.804341 22.536869 -9.739625 -264.21027 -127.32549 0 652300 -127.32707 -127.32707 -5.1255183 -10.641671 0.99988953 -5.7347732 -127.32707 0 652400 -127.32714 -127.32714 -1.1446868 -2.6892246 7.1099019 -7.8547377 -127.32714 0 652500 -127.32715 -127.32715 -0.023169151 -0.23724625 0.051069776 0.11666902 -127.32715 0 652600 -127.32715 -127.32715 0.07338103 0.091634718 -0.015028545 0.14353692 -127.32715 0 652700 -127.32715 -127.32715 -0.10184565 -0.19452893 -0.032569339 -0.078438693 -127.32715 0 652800 -127.32715 -127.32715 1.6934709e-05 -0.0065247891 0.0016644902 0.004911103 -127.32715 0 652900 -127.32715 -127.32715 -0.00012408243 -8.4019826e-05 -0.0001526509 -0.00013557657 -127.32715 0 653000 -127.32715 -127.32715 1.5234273e-07 1.9166211e-06 -1.5532588e-06 9.3665882e-08 -127.32715 0 653100 -127.32715 -127.32715 8.1759591e-09 7.5634359e-09 1.034612e-08 6.6183216e-09 -127.32715 0 653175 -127.32715 -127.32715 2.7569067e-09 5.4588729e-09 -4.3971401e-10 3.2515613e-09 -127.32715 0 Loop time of 2.37808 on 1 procs for 924 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.325485371 -127.327147261 -127.327147261 Force two-norm initial, final = 0.560541 1.32194e-11 Force max component initial, final = 0.545288 1.12632e-11 Final line search alpha, max atom move = 1 1.12632e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9453 | 1.9453 | 1.9453 | 0.0 | 81.80 Neigh | 0.12877 | 0.12877 | 0.12877 | 0.0 | 5.41 Comm | 0.082217 | 0.082217 | 0.082217 | 0.0 | 3.46 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.04 Other | | 0.2207 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51673 ave 51673 max 51673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51673 Ave neighs/atom = 445.457 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 : 653175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653175 -127.36752 -127.36752 -106.8003 27.929067 -13.210805 -335.11917 -127.36752 0 653200 -127.36986 -127.36986 -10.824852 26.602281 -42.525473 -16.551363 -127.36986 0 653300 -127.37024 -127.37024 9.3505343 16.865967 -5.2241296 16.409765 -127.37024 0 653400 -127.37025 -127.37025 0.17318749 0.061301573 -0.0049456913 0.46320658 -127.37025 0 653500 -127.37025 -127.37025 0.37353672 0.25351865 0.2937677 0.57332381 -127.37025 0 653600 -127.37025 -127.37025 0.098637843 0.064704174 0.29828787 -0.067078512 -127.37025 0 653700 -127.37025 -127.37025 0.014631259 -0.019452797 -0.013652394 0.076998968 -127.37025 0 653800 -127.37025 -127.37025 -0.09434487 -0.0056555374 -0.16197323 -0.11540584 -127.37025 0 653900 -127.37025 -127.37025 -0.00016711354 0.0012221234 0.0013830665 -0.0031065306 -127.37025 0 654000 -127.37025 -127.37025 -8.3483237e-05 0.0017131265 0.0011342673 -0.0030978436 -127.37025 0 654100 -127.37025 -127.37025 1.4852997e-06 1.5708212e-07 1.0013646e-06 3.2974523e-06 -127.37025 0 654200 -127.37025 -127.37025 -2.22774e-09 8.157265e-10 -5.5104854e-09 -1.9884611e-09 -127.37025 0 654256 -127.37025 -127.37025 -8.1417776e-08 -1.0673431e-07 -7.1184101e-08 -6.6334917e-08 -127.37025 0 Loop time of 2.53415 on 1 procs for 1081 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.367520749 -127.370252619 -127.370252619 Force two-norm initial, final = 0.710961 2.98461e-10 Force max component initial, final = 0.691462 2.20152e-10 Final line search alpha, max atom move = 1 2.20152e-10 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1186 | 2.1186 | 2.1186 | 0.0 | 83.60 Neigh | 0.12671 | 0.12671 | 0.12671 | 0.0 | 5.00 Comm | 0.067863 | 0.067863 | 0.067863 | 0.0 | 2.68 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.04 Other | | 0.2196 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51673 ave 51673 max 51673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51673 Ave neighs/atom = 445.457 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654256 -127.41954 -127.41954 -128.75224 30.843773 -14.299155 -402.80132 -127.41954 0 654300 -127.42334 -127.42334 -30.602513 -30.126094 -27.276977 -34.404468 -127.42334 0 654400 -127.42357 -127.42357 2.987874 4.5171855 3.3821109 1.0643256 -127.42357 0 654500 -127.42357 -127.42357 -0.23576306 -0.18438379 -0.16453157 -0.35837383 -127.42357 0 654600 -127.42358 -127.42358 -0.0035674816 -0.0057852071 0.0010057086 -0.0059229464 -127.42358 0 654700 -127.42358 -127.42358 0.00075014075 0.001292524 -0.0033684017 0.0043262999 -127.42358 0 654760 -127.42358 -127.42358 0.00019527916 0.0019812211 0.00034477167 -0.0017401553 -127.42358 0 Loop time of 1.8397 on 1 procs for 504 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 = -127.419540057 -127.423575269 -127.423575269 Force two-norm initial, final = 0.854038 5.51986e-06 Force max component initial, final = 0.830852 4.0849e-06 Final line search alpha, max atom move = 1 4.0849e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2906 | 1.2906 | 1.2906 | 0.0 | 70.15 Neigh | 0.27913 | 0.27913 | 0.27913 | 0.0 | 15.17 Comm | 0.081549 | 0.081549 | 0.081549 | 0.0 | 4.43 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.03 Other | | 0.1877 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51715 ave 51715 max 51715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51715 Ave neighs/atom = 445.819 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654760 -127.48166 -127.48166 -152.16371 30.023214 -19.700521 -466.81382 -127.48166 0 654800 -127.48689 -127.48689 -13.13158 -3.7995895 -22.682668 -12.912482 -127.48689 0 654900 -127.4872 -127.4872 -0.49659617 -0.2598702 -1.3262272 0.096308853 -127.4872 0 655000 -127.4872 -127.4872 1.8452519 1.6521763 0.65814233 3.2254372 -127.4872 0 655100 -127.4872 -127.4872 -0.23419076 -0.34048689 -1.0079068 0.6458214 -127.4872 0 655200 -127.4872 -127.4872 0.057273173 -0.021700497 0.16489723 0.028622785 -127.4872 0 655300 -127.4872 -127.4872 0.030484124 0.18814718 -0.034400949 -0.062293858 -127.4872 0 655400 -127.4872 -127.4872 -0.095335928 -0.097553793 -0.13014286 -0.058311133 -127.4872 0 655500 -127.4872 -127.4872 -0.023601823 -0.031133579 -0.01454132 -0.02513057 -127.4872 0 655600 -127.4872 -127.4872 0.00028025992 0.0010966426 -0.00052468633 0.00026882349 -127.4872 0 655700 -127.4872 -127.4872 1.2084573e-05 2.0351478e-05 5.0481012e-06 1.0854141e-05 -127.4872 0 655800 -127.4872 -127.4872 -7.616353e-09 -3.0221041e-08 8.561279e-09 -1.1892966e-09 -127.4872 0 655900 -127.4872 -127.4872 -1.413109e-08 3.0117375e-09 -9.5667248e-09 -3.5838283e-08 -127.4872 0 655929 -127.4872 -127.4872 2.9423444e-10 -5.0400987e-10 8.3697267e-10 5.4974051e-10 -127.4872 0 Loop time of 2.82008 on 1 procs for 1169 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 = -127.481660876 -127.487204187 -127.487204187 Force two-norm initial, final = 0.989164 5.84438e-12 Force max component initial, final = 0.962526 1.72508e-12 Final line search alpha, max atom move = 1 1.72508e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2586 | 2.2586 | 2.2586 | 0.0 | 80.09 Neigh | 0.1927 | 0.1927 | 0.1927 | 0.0 | 6.83 Comm | 0.096339 | 0.096339 | 0.096339 | 0.0 | 3.42 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.04 Other | | 0.2709 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51763 ave 51763 max 51763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51763 Ave neighs/atom = 446.233 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 : 655929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655929 -127.5535 -127.5535 -170.35655 29.341441 -18.010078 -522.40101 -127.5535 0 656000 -127.56042 -127.56042 2.9595418 0.10826348 5.8355015 2.9348604 -127.56042 0 656100 -127.56056 -127.56056 4.2810015 3.9030503 9.8105824 -0.87062839 -127.56056 0 656200 -127.56057 -127.56057 0.1776844 -0.16283938 0.59525963 0.10063296 -127.56057 0 656300 -127.56057 -127.56057 -0.13037722 -0.11238706 -0.076795237 -0.20194938 -127.56057 0 656400 -127.56057 -127.56057 0.076777868 -0.0086013324 0.057722001 0.18121293 -127.56057 0 656500 -127.56057 -127.56057 0.092478734 0.060682977 0.11406549 0.10268773 -127.56057 0 656600 -127.56057 -127.56057 0.010439962 -0.026349015 0.078251108 -0.020582207 -127.56057 0 656700 -127.56057 -127.56057 0.0038720806 -0.035288558 0.015831087 0.031073714 -127.56057 0 656800 -127.56057 -127.56057 0.00026349485 7.4806774e-05 0.00051059025 0.00020508753 -127.56057 0 656900 -127.56057 -127.56057 6.0399846e-05 4.1593164e-05 6.5406995e-05 7.419938e-05 -127.56057 0 657000 -127.56057 -127.56057 -3.2789676e-10 8.4925524e-09 -1.4583226e-08 5.1069837e-09 -127.56057 0 657100 -127.56057 -127.56057 -2.7123701e-09 -1.0416137e-08 9.7667812e-09 -7.4877544e-09 -127.56057 0 657148 -127.56057 -127.56057 -3.4857777e-09 -2.7254301e-09 -4.3841467e-09 -3.3477563e-09 -127.56057 0 Loop time of 2.08768 on 1 procs for 1219 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 = -127.553499413 -127.560567167 -127.560567167 Force two-norm initial, final = 1.10605 1.80404e-11 Force max component initial, final = 1.07667 9.03179e-12 Final line search alpha, max atom move = 1 9.03179e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7219 | 1.7219 | 1.7219 | 0.0 | 82.48 Neigh | 0.11325 | 0.11325 | 0.11325 | 0.0 | 5.42 Comm | 0.065255 | 0.065255 | 0.065255 | 0.0 | 3.13 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.05 Other | | 0.1859 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51781 ave 51781 max 51781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51781 Ave neighs/atom = 446.388 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657148 -127.63356 -127.63356 -184.127 21.892897 -16.222564 -558.05135 -127.63356 0 657200 -127.64153 -127.64153 -17.568112 -14.436815 -42.880656 4.6131351 -127.64153 0 657300 -127.64182 -127.64182 -1.1778022 -2.6548615 0.25095756 -1.1295026 -127.64182 0 657400 -127.64183 -127.64183 0.41313069 -0.34122249 0.82769561 0.75291896 -127.64183 0 657500 -127.64183 -127.64183 0.038323528 0.29577731 -0.23048972 0.049682995 -127.64183 0 657600 -127.64183 -127.64183 -0.0033863483 0.01028849 -0.02499634 0.0045488054 -127.64183 0 657700 -127.64183 -127.64183 -0.0049860024 -0.0047280784 0.001424638 -0.011654567 -127.64183 0 657800 -127.64183 -127.64183 -0.0013731839 0.027028036 -0.014444433 -0.016703155 -127.64183 0 657900 -127.64183 -127.64183 0.00024459285 0.00019129318 0.0002696201 0.00027286525 -127.64183 0 658000 -127.64183 -127.64183 3.7640688e-06 3.4695369e-06 3.5385275e-06 4.284142e-06 -127.64183 0 658100 -127.64183 -127.64183 3.0948626e-09 2.6364126e-09 1.9708544e-09 4.677321e-09 -127.64183 0 658200 -127.64183 -127.64183 -3.3161132e-09 8.4416712e-09 -3.7850388e-09 -1.4604972e-08 -127.64183 0 658205 -127.64183 -127.64183 -3.9851441e-10 -1.3201755e-09 -7.2444399e-10 8.4907624e-10 -127.64183 0 Loop time of 2.96154 on 1 procs for 1057 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 = -127.633558498 -127.641831318 -127.641831318 Force two-norm initial, final = 1.18091 4.61814e-12 Force max component initial, final = 1.14958 2.71787e-12 Final line search alpha, max atom move = 1 2.71787e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3153 | 2.3153 | 2.3153 | 0.0 | 78.18 Neigh | 0.20385 | 0.20385 | 0.20385 | 0.0 | 6.88 Comm | 0.12885 | 0.12885 | 0.12885 | 0.0 | 4.35 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.04 Other | | 0.3122 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 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 : 658205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658205 -127.71831 -127.71831 -190.63648 10.887557 -12.647961 -570.14902 -127.71831 0 658300 -127.72693 -127.72693 16.50126 -2.7092729 18.513174 33.699878 -127.72693 0 658400 -127.72711 -127.72711 2.0372902 3.59207 1.4125339 1.1072666 -127.72711 0 658500 -127.72712 -127.72712 -0.87080701 -0.47687894 -1.0786702 -1.0568719 -127.72712 0 658600 -127.72712 -127.72712 -0.10546895 -0.15714463 -0.0061973044 -0.1530649 -127.72712 0 658700 -127.72712 -127.72712 -0.095906419 -0.16318747 0.049506803 -0.17403859 -127.72712 0 658800 -127.72712 -127.72712 -0.15715162 -0.22691249 -0.081586542 -0.16295581 -127.72712 0 658900 -127.72712 -127.72712 -0.066209441 -0.10096033 -0.041757901 -0.055910086 -127.72712 0 659000 -127.72712 -127.72712 -0.016771307 0.002940093 -0.0081378858 -0.045116129 -127.72712 0 659055 -127.72712 -127.72712 -0.00057980043 -0.0024509671 -0.0044514136 0.0051629794 -127.72712 0 Loop time of 2.84621 on 1 procs for 850 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 = -127.718312624 -127.727117913 -127.727117913 Force two-norm initial, final = 1.20588 2.00541e-05 Force max component initial, final = 1.1739 1.06309e-05 Final line search alpha, max atom move = 1 1.06309e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0911 | 2.0911 | 2.0911 | 0.0 | 73.47 Neigh | 0.35221 | 0.35221 | 0.35221 | 0.0 | 12.37 Comm | 0.1234 | 0.1234 | 0.1234 | 0.0 | 4.34 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.03 Other | | 0.2784 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51832 ave 51832 max 51832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51832 Ave neighs/atom = 446.828 Neighbor list builds = 192 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659055 -127.80169 -127.80169 -184.24633 -4.596477 -5.1964136 -542.94609 -127.80169 0 659100 -127.8092 -127.8092 -7.0123024 -58.343375 -5.3066353 42.613103 -127.8092 0 659200 -127.80968 -127.80968 10.459424 4.2528886 6.4877579 20.637627 -127.80968 0 659300 -127.80974 -127.80974 -1.9049607 1.6075622 -4.4894745 -2.8329697 -127.80974 0 659400 -127.80974 -127.80974 0.2460067 0.079265084 0.33741717 0.32133786 -127.80974 0 659500 -127.80974 -127.80974 -0.010859184 -0.019292605 -0.016768328 0.0034833821 -127.80974 0 659600 -127.80974 -127.80974 -0.00093097254 -0.00020877083 -0.00036762946 -0.0022165173 -127.80974 0 659700 -127.80974 -127.80974 -5.2690533e-05 -0.00013075618 -2.2581766e-05 -4.7336488e-06 -127.80974 0 659800 -127.80974 -127.80974 1.0112652e-07 4.9001348e-08 1.2531827e-06 -9.9880448e-07 -127.80974 0 659894 -127.80974 -127.80974 -7.3926586e-11 2.2471369e-09 -3.1480567e-09 6.7914008e-10 -127.80974 0 Loop time of 2.40258 on 1 procs for 839 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 = -127.801685628 -127.809740812 -127.809740812 Force two-norm initial, final = 1.14811 1.24492e-11 Force max component initial, final = 1.11732 6.47551e-12 Final line search alpha, max atom move = 1 6.47551e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6685 | 1.6685 | 1.6685 | 0.0 | 69.45 Neigh | 0.41788 | 0.41788 | 0.41788 | 0.0 | 17.39 Comm | 0.082903 | 0.082903 | 0.082903 | 0.0 | 3.45 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.04 Other | | 0.2321 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51882 ave 51882 max 51882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51882 Ave neighs/atom = 447.259 Neighbor list builds = 200 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659894 -127.87403 -127.87403 -157.43265 -25.034302 10.440617 -457.70428 -127.87403 0 659900 -127.87786 -127.87786 -26.834617 -30.566796 -30.20127 -19.735785 -127.87786 0 660000 -127.8797 -127.8797 2.9025677 2.1211756 3.9596212 2.6269064 -127.8797 0 660100 -127.87973 -127.87973 -0.46260704 0.088843771 -1.4176519 -0.05901297 -127.87973 0 660200 -127.87973 -127.87973 0.0030605341 0.010594787 -0.01145679 0.010043606 -127.87973 0 660300 -127.87973 -127.87973 0.0020972512 0.01193511 0.011473489 -0.017116846 -127.87973 0 660400 -127.87973 -127.87973 0.00018120436 0.00015081859 0.00061614026 -0.00022334577 -127.87973 0 660485 -127.87973 -127.87973 -4.0750279e-07 -1.4716586e-06 -1.0764678e-06 1.325618e-06 -127.87973 0 Loop time of 1.64369 on 1 procs for 591 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 = -127.874025699 -127.879732813 -127.879732813 Force two-norm initial, final = 0.969476 5.71229e-09 Force max component initial, final = 0.941452 3.0256e-09 Final line search alpha, max atom move = 1 3.0256e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2075 | 1.2075 | 1.2075 | 0.0 | 73.46 Neigh | 0.2058 | 0.2058 | 0.2058 | 0.0 | 12.52 Comm | 0.040123 | 0.040123 | 0.040123 | 0.0 | 2.44 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.04 Other | | 0.1895 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660485 -127.92314 -127.92314 -103.5848 -45.570884 32.267647 -297.45115 -127.92314 0 660500 -127.92509 -127.92509 -7.6080274 12.40855 16.293654 -51.526286 -127.92509 0 660600 -127.92553 -127.92553 10.088726 5.3141813 23.76422 1.1877784 -127.92553 0 660700 -127.92554 -127.92554 0.20637806 -0.75861122 0.74978601 0.62795937 -127.92554 0 660800 -127.92554 -127.92554 -0.049693922 -0.71280544 0.24547286 0.31825082 -127.92554 0 660900 -127.92554 -127.92554 -0.025981479 0.095760687 -0.10449609 -0.069209036 -127.92554 0 661000 -127.92554 -127.92554 -0.0089471109 -0.043442652 0.0151229 0.0014784195 -127.92554 0 661100 -127.92554 -127.92554 0.00027824203 0.0016592931 -0.001577412 0.000752845 -127.92554 0 661200 -127.92554 -127.92554 -6.3242225e-05 -0.00042872845 0.00027472512 -3.5723349e-05 -127.92554 0 661300 -127.92554 -127.92554 -7.5207239e-09 -1.315868e-07 -3.9619569e-08 1.486442e-07 -127.92554 0 661326 -127.92554 -127.92554 3.288492e-10 1.3481297e-10 -9.3318344e-10 1.7849181e-09 -127.92554 0 Loop time of 1.96366 on 1 procs for 841 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 = -127.923135835 -127.925541294 -127.925541294 Force two-norm initial, final = 0.639979 1.95381e-11 Force max component initial, final = 0.611588 4.56608e-12 Final line search alpha, max atom move = 1 4.56608e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 74.11 Neigh | 0.17268 | 0.17268 | 0.17268 | 0.0 | 8.79 Comm | 0.076789 | 0.076789 | 0.076789 | 0.0 | 3.91 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.05 Other | | 0.2577 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661326 -127.93874 -127.93874 -33.130764 -65.613908 53.720394 -87.498779 -127.93874 0 661400 -127.93893 -127.93893 0.19165733 -0.53849329 4.4279611 -3.3144958 -127.93893 0 661500 -127.93894 -127.93894 0.075136588 -0.87332961 0.049403546 1.0493358 -127.93894 0 661600 -127.93894 -127.93894 0.095032714 -0.054506463 0.05401228 0.28559232 -127.93894 0 661700 -127.93894 -127.93894 0.1343294 0.15685313 0.13100373 0.11513134 -127.93894 0 661800 -127.93894 -127.93894 0.00093171829 0.0015771992 -0.0021542148 0.0033721704 -127.93894 0 661900 -127.93894 -127.93894 0.0030233445 5.3853909e-05 0.00011681857 0.0088993611 -127.93894 0 662000 -127.93894 -127.93894 0.00083571453 0.00056796146 0.0010679755 0.00087120669 -127.93894 0 662100 -127.93894 -127.93894 -5.6407611e-05 -5.3511511e-05 -6.2035833e-05 -5.3675488e-05 -127.93894 0 662200 -127.93894 -127.93894 -8.7810091e-10 -2.3480326e-09 4.4191761e-09 -4.7054462e-09 -127.93894 0 662289 -127.93894 -127.93894 7.0191952e-10 -3.8631005e-10 1.1968201e-09 1.2952485e-09 -127.93894 0 Loop time of 2.52697 on 1 procs for 963 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 = -127.938735508 -127.938943935 -127.938943935 Force two-norm initial, final = 0.254334 4.80794e-12 Force max component initial, final = 0.179863 2.66254e-12 Final line search alpha, max atom move = 1 2.66254e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9752 | 1.9752 | 1.9752 | 0.0 | 78.16 Neigh | 0.23263 | 0.23263 | 0.23263 | 0.0 | 9.21 Comm | 0.099284 | 0.099284 | 0.099284 | 0.0 | 3.93 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010295 | 0.0010295 | 0.0010295 | 0.0 | 0.04 Other | | 0.2186 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 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 : 662289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662289 -127.91948 -127.91948 43.291267 -82.187879 76.325967 135.73571 -127.91948 0 662300 -127.91984 -127.91984 -33.431437 -101.11735 27.563175 -26.74013 -127.91984 0 662400 -127.91996 -127.91996 -1.1753398 -2.1479717 1.4451875 -2.8232353 -127.91996 0 662500 -127.91996 -127.91996 0.24505739 0.24564957 0.6175656 -0.12804299 -127.91996 0 662600 -127.91996 -127.91996 0.087183656 0.13124576 0.17558719 -0.045281979 -127.91996 0 662700 -127.91996 -127.91996 -0.00043656805 0.0010111059 0.00065369728 -0.0029745073 -127.91996 0 662800 -127.91996 -127.91996 -0.00015962242 0.00022607099 -0.00049538303 -0.00020955521 -127.91996 0 662900 -127.91996 -127.91996 -1.2866867e-05 -4.1971262e-05 -7.8188064e-05 8.1558726e-05 -127.91996 0 663000 -127.91996 -127.91996 -2.1740802e-06 -2.1043561e-06 -2.2200106e-06 -2.197874e-06 -127.91996 0 663100 -127.91996 -127.91996 -1.0358175e-08 -1.0204546e-09 -1.5254663e-08 -1.4799407e-08 -127.91996 0 Loop time of 2.59707 on 1 procs for 811 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 = -127.919477377 -127.919961201 -127.919961201 Force two-norm initial, final = 0.368419 4.47875e-11 Force max component initial, final = 0.278998 3.13545e-11 Final line search alpha, max atom move = 1 3.13545e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0536 | 2.0536 | 2.0536 | 0.0 | 79.07 Neigh | 0.13594 | 0.13594 | 0.13594 | 0.0 | 5.23 Comm | 0.090688 | 0.090688 | 0.090688 | 0.0 | 3.49 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.04 Other | | 0.3157 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 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 : 663100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663100 -127.87408 -127.87408 106.25789 -88.473585 90.690488 316.55677 -127.87408 0 663200 -127.87645 -127.87645 3.4428674 -4.3698075 5.3871263 9.3112832 -127.87645 0 663300 -127.87649 -127.87649 1.0322794 2.5061282 1.036514 -0.44580388 -127.87649 0 663400 -127.87649 -127.87649 0.65844601 0.32894949 -0.18857922 1.8349678 -127.87649 0 663500 -127.87649 -127.87649 -0.11749727 0.1796653 -0.041108835 -0.49104827 -127.87649 0 663600 -127.87649 -127.87649 0.023360212 0.014314265 -0.054069545 0.10983592 -127.87649 0 663700 -127.87649 -127.87649 -0.0091339083 0.066985099 0.048284657 -0.14267148 -127.87649 0 663800 -127.87649 -127.87649 0.068654896 0.5064499 -0.20773856 -0.092746646 -127.87649 0 663900 -127.87649 -127.87649 0.0043194079 0.043376726 0.022947921 -0.053366423 -127.87649 0 664000 -127.87649 -127.87649 0.00024640143 0.00062442735 -0.00087428105 0.000989058 -127.87649 0 664100 -127.87649 -127.87649 0.00011487683 0.00036217997 0.0002504974 -0.00026804686 -127.87649 0 664200 -127.87649 -127.87649 -2.5230171e-06 -2.5259826e-06 -2.5620497e-06 -2.4810189e-06 -127.87649 0 664268 -127.87649 -127.87649 -1.2926267e-08 -1.7393562e-08 -1.2077475e-08 -9.3077636e-09 -127.87649 0 Loop time of 3.39891 on 1 procs for 1168 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 = -127.874075427 -127.876494484 -127.876494484 Force two-norm initial, final = 0.718949 4.99352e-11 Force max component initial, final = 0.650727 3.57695e-11 Final line search alpha, max atom move = 1 3.57695e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6978 | 2.6978 | 2.6978 | 0.0 | 79.37 Neigh | 0.24071 | 0.24071 | 0.24071 | 0.0 | 7.08 Comm | 0.15914 | 0.15914 | 0.15914 | 0.0 | 4.68 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.01 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.04 Other | | 0.2995 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 Neighbor list builds = 124 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 : 664268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664268 -127.81563 -127.81563 147.5507 -83.674745 94.369213 431.95763 -127.81563 0 664300 -127.81952 -127.81952 -10.931011 -31.857354 6.1607736 -7.0964514 -127.81952 0 664400 -127.81979 -127.81979 -5.99446 -4.1485735 -12.082106 -1.7527008 -127.81979 0 664500 -127.81982 -127.81982 0.05994936 0.11188337 0.19747382 -0.12950912 -127.81982 0 664600 -127.81982 -127.81982 0.58541794 1.0314841 0.53011753 0.1946522 -127.81982 0 664700 -127.81982 -127.81982 0.26266494 0.26538958 0.15226378 0.37034145 -127.81982 0 664800 -127.81982 -127.81982 -0.018536414 -0.023226943 -0.014759276 -0.017623022 -127.81982 0 664900 -127.81982 -127.81982 -0.00045430229 -0.0027407254 0.0046850102 -0.0033071916 -127.81982 0 665000 -127.81982 -127.81982 0.00059633467 -0.014653339 -0.0079931337 0.024435476 -127.81982 0 665100 -127.81982 -127.81982 1.4928284e-07 1.9175031e-06 2.7325756e-06 -4.2022302e-06 -127.81982 0 665200 -127.81982 -127.81982 1.2675915e-09 -1.9052796e-08 -7.2787567e-09 3.0134327e-08 -127.81982 0 665300 -127.81982 -127.81982 -1.010169e-08 -1.0978074e-08 -4.7466171e-09 -1.4580379e-08 -127.81982 0 665341 -127.81982 -127.81982 -1.571042e-10 -2.5974577e-09 3.0471267e-09 -9.2098162e-10 -127.81982 0 Loop time of 2.58288 on 1 procs for 1073 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 = -127.815625988 -127.81981801 -127.81981801 Force two-norm initial, final = 0.949462 8.63686e-12 Force max component initial, final = 0.888151 6.26656e-12 Final line search alpha, max atom move = 1 6.26656e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0204 | 2.0204 | 2.0204 | 0.0 | 78.22 Neigh | 0.17635 | 0.17635 | 0.17635 | 0.0 | 6.83 Comm | 0.12601 | 0.12601 | 0.12601 | 0.0 | 4.88 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.05 Other | | 0.2587 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51787 ave 51787 max 51787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51787 Ave neighs/atom = 446.44 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 : 665341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665341 -127.75471 -127.75471 157.44328 -79.270047 88.925408 462.67448 -127.75471 0 665400 -127.75935 -127.75935 0.25826917 -3.2176129 0.47386086 3.5185596 -127.75935 0 665500 -127.75948 -127.75948 -1.6152933 -4.2119802 -0.71310952 0.079209924 -127.75948 0 665600 -127.75948 -127.75948 -0.64580925 -0.99312249 0.046699098 -0.99100436 -127.75948 0 665700 -127.75948 -127.75948 -0.01015907 -0.0027363497 -0.033070282 0.0053294228 -127.75948 0 665800 -127.75948 -127.75948 0.16148575 0.33007966 0.0079467511 0.14643085 -127.75948 0 665900 -127.75948 -127.75948 -0.026269804 0.13584659 -0.069812252 -0.14484375 -127.75948 0 666000 -127.75948 -127.75948 0.0035875748 0.032693655 0.0027066958 -0.024637627 -127.75948 0 666100 -127.75948 -127.75948 -0.0010355711 -0.0022553637 -0.0013517511 0.00050040162 -127.75948 0 666200 -127.75948 -127.75948 0.00080472501 -0.0026059813 -0.0046644419 0.0096845983 -127.75948 0 666300 -127.75948 -127.75948 -0.00069591039 -0.001153904 -0.00026292263 -0.00067090459 -127.75948 0 666400 -127.75948 -127.75948 2.9620141e-06 0.00049066356 -0.00036953393 -0.00011224359 -127.75948 0 666500 -127.75948 -127.75948 3.4919928e-08 4.7621723e-08 1.9745701e-08 3.7392359e-08 -127.75948 0 666558 -127.75948 -127.75948 -1.802967e-09 -3.2557404e-08 1.2737506e-08 1.4410997e-08 -127.75948 0 Loop time of 2.78284 on 1 procs for 1217 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 = -127.754712818 -127.759480029 -127.759480029 Force two-norm initial, final = 1.00889 8.33455e-11 Force max component initial, final = 0.951607 6.69947e-11 Final line search alpha, max atom move = 1 6.69947e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1335 | 2.1335 | 2.1335 | 0.0 | 76.66 Neigh | 0.24279 | 0.24279 | 0.24279 | 0.0 | 8.72 Comm | 0.098133 | 0.098133 | 0.098133 | 0.0 | 3.53 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.01 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.04 Other | | 0.3069 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51796 ave 51796 max 51796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51796 Ave neighs/atom = 446.517 Neighbor list builds = 119 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 : 666558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666558 -127.69787 -127.69787 152.3189 -70.640913 77.870752 449.72686 -127.69787 0 666600 -127.70196 -127.70196 5.0288944 20.283834 -11.053476 5.8563253 -127.70196 0 666700 -127.70224 -127.70224 -0.59521153 -0.93295837 -0.60045501 -0.25222121 -127.70224 0 666800 -127.70225 -127.70225 0.070483749 1.7868568 0.02735453 -1.6027601 -127.70225 0 666900 -127.70225 -127.70225 0.62742776 0.95094995 -0.0070402828 0.9383736 -127.70225 0 667000 -127.70225 -127.70225 -0.011520071 -0.006238566 -0.13872134 0.1103997 -127.70225 0 667100 -127.70225 -127.70225 -0.031405948 -0.028862111 -0.0013322147 -0.064023518 -127.70225 0 667200 -127.70225 -127.70225 0.001076887 0.001378289 -0.0029118616 0.0047642337 -127.70225 0 667300 -127.70225 -127.70225 3.7038627e-05 -0.0001594138 0.00021983971 5.0689971e-05 -127.70225 0 667400 -127.70225 -127.70225 -2.1225821e-09 8.5067171e-09 2.126157e-09 -1.700062e-08 -127.70225 0 667495 -127.70225 -127.70225 -3.3857515e-11 -1.4485638e-08 4.9532094e-09 9.4308557e-09 -127.70225 0 Loop time of 1.91441 on 1 procs for 937 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 = -127.697868545 -127.702246225 -127.702246225 Force two-norm initial, final = 0.974895 3.78556e-11 Force max component initial, final = 0.925296 2.98169e-11 Final line search alpha, max atom move = 1 2.98169e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5733 | 1.5733 | 1.5733 | 0.0 | 82.18 Neigh | 0.083232 | 0.083232 | 0.083232 | 0.0 | 4.35 Comm | 0.09043 | 0.09043 | 0.09043 | 0.0 | 4.72 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.05 Other | | 0.1663 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51780 ave 51780 max 51780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51780 Ave neighs/atom = 446.379 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 : 667495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667495 -127.64852 -127.64852 133.44662 -58.964709 65.494606 393.80997 -127.64852 0 667500 -127.65043 -127.65043 -439.44349 -532.70316 -408.04762 -377.57968 -127.65043 0 667600 -127.6519 -127.6519 -1.1850556 -1.5453227 -0.63553768 -1.3743065 -127.6519 0 667700 -127.65192 -127.65192 0.66628778 0.81644889 0.17665976 1.0057547 -127.65192 0 667800 -127.65192 -127.65192 -0.028813217 -0.038554241 -0.044955574 -0.0029298349 -127.65192 0 667900 -127.65192 -127.65192 0.0039446264 0.0110656 0.0064959076 -0.0057276287 -127.65192 0 668000 -127.65192 -127.65192 -0.00030394383 7.9833308e-05 -0.00013062766 -0.00086103714 -127.65192 0 668100 -127.65192 -127.65192 -0.0001949114 -0.00019344623 -7.0280624e-05 -0.00032100733 -127.65192 0 668189 -127.65192 -127.65192 1.6320526e-05 -4.4970074e-06 -0.00023953309 0.00029299168 -127.65192 0 Loop time of 1.24039 on 1 procs for 694 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 = -127.64852016 -127.651921416 -127.651921416 Force two-norm initial, final = 0.852242 7.83105e-07 Force max component initial, final = 0.810525 6.03007e-07 Final line search alpha, max atom move = 1 6.03007e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95318 | 0.95318 | 0.95318 | 0.0 | 76.84 Neigh | 0.10966 | 0.10966 | 0.10966 | 0.0 | 8.84 Comm | 0.077775 | 0.077775 | 0.077775 | 0.0 | 6.27 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.05 Other | | 0.09903 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51756 ave 51756 max 51756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51756 Ave neighs/atom = 446.172 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 : 668189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668189 -127.6083 -127.6083 110.05585 -46.533889 51.810442 324.89098 -127.6083 0 668200 -127.61015 -127.61015 -52.77481 -81.355965 -85.247168 8.2787028 -127.61015 0 668300 -127.61062 -127.61062 0.002016239 5.247278 -1.2440559 -3.9971734 -127.61062 0 668400 -127.61062 -127.61062 -0.23909478 -0.32934264 -0.51464037 0.12669869 -127.61062 0 668500 -127.61062 -127.61062 0.061438766 0.081564697 -0.24441869 0.34717029 -127.61062 0 668600 -127.61062 -127.61062 -0.014131494 -0.025904165 -0.00052266269 -0.015967654 -127.61062 0 668700 -127.61062 -127.61062 -0.00030362341 0.00082292832 -0.0044228603 0.0026890618 -127.61062 0 668800 -127.61062 -127.61062 -1.3215682e-05 4.391171e-05 -0.00013954748 5.5988721e-05 -127.61062 0 668900 -127.61062 -127.61062 -1.4628231e-06 -1.4696125e-06 -1.5457632e-06 -1.3730936e-06 -127.61062 0 669000 -127.61062 -127.61062 4.1974726e-08 6.7088944e-08 -2.0176097e-08 7.9011329e-08 -127.61062 0 669045 -127.61062 -127.61062 2.5031223e-10 5.5860716e-10 -8.3224237e-10 1.0245719e-09 -127.61062 0 Loop time of 2.32327 on 1 procs for 856 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 = -127.60830124 -127.610620081 -127.610620081 Force two-norm initial, final = 0.701645 4.60979e-12 Force max component initial, final = 0.668883 2.10934e-12 Final line search alpha, max atom move = 1 2.10934e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9435 | 1.9435 | 1.9435 | 0.0 | 83.65 Neigh | 0.06869 | 0.06869 | 0.06869 | 0.0 | 2.96 Comm | 0.097897 | 0.097897 | 0.097897 | 0.0 | 4.21 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.04 Other | | 0.212 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 446.655 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 : 669045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669045 -127.57793 -127.57793 83.892747 -35.093143 38.976164 247.79522 -127.57793 0 669100 -127.57923 -127.57923 -12.88558 -16.702586 -7.9297551 -14.024401 -127.57923 0 669200 -127.57928 -127.57928 -0.058394352 -0.18873335 0.16848428 -0.15493398 -127.57928 0 669300 -127.57928 -127.57928 -0.1178143 0.74962844 -0.35266605 -0.75040529 -127.57928 0 669400 -127.57928 -127.57928 0.062178203 0.05991012 0.068305692 0.058318797 -127.57928 0 669500 -127.57928 -127.57928 -1.9142927e-07 4.3329116e-06 -4.2241504e-06 -6.8304899e-07 -127.57928 0 669600 -127.57928 -127.57928 -1.5406872e-08 -3.3757215e-08 -3.094956e-08 1.8486158e-08 -127.57928 0 669602 -127.57928 -127.57928 -5.802964e-10 -7.9075598e-10 6.5796099e-10 -1.6080942e-09 -127.57928 0 Loop time of 1.86828 on 1 procs for 557 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 = -127.577934653 -127.579282693 -127.579282693 Force two-norm initial, final = 0.534661 1.08286e-11 Force max component initial, final = 0.510292 3.31156e-12 Final line search alpha, max atom move = 1 3.31156e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3546 | 1.3546 | 1.3546 | 0.0 | 72.51 Neigh | 0.15287 | 0.15287 | 0.15287 | 0.0 | 8.18 Comm | 0.075715 | 0.075715 | 0.075715 | 0.0 | 4.05 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.03 Other | | 0.2843 | | | 15.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51756 ave 51756 max 51756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51756 Ave neighs/atom = 446.172 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 : 669602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669602 -127.55778 -127.55778 51.631386 -27.190923 23.528283 158.5568 -127.55778 0 669700 -127.55837 -127.55837 -1.6684757 -3.3043023 -0.84409886 -0.85702584 -127.55837 0 669800 -127.55837 -127.55837 -0.29085148 -0.17846889 -0.71535722 0.021271669 -127.55837 0 669900 -127.55837 -127.55837 -0.358884 0.065949495 -0.75130781 -0.39129368 -127.55837 0 670000 -127.55837 -127.55837 0.028755975 -0.039595232 0.058449821 0.067413338 -127.55837 0 670048 -127.55837 -127.55837 0.01436702 0.023210907 -0.0053597174 0.025249869 -127.55837 0 Loop time of 1.51256 on 1 procs for 446 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 = -127.557779701 -127.55837268 -127.55837268 Force two-norm initial, final = 0.343696 7.19351e-05 Force max component initial, final = 0.326587 5.20078e-05 Final line search alpha, max atom move = 1 5.20078e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1733 | 1.1733 | 1.1733 | 0.0 | 77.57 Neigh | 0.16035 | 0.16035 | 0.16035 | 0.0 | 10.60 Comm | 0.069178 | 0.069178 | 0.069178 | 0.0 | 4.57 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.03 Other | | 0.1091 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 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 : 670048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670048 -127.54792 -127.54792 25.374052 -11.348246 11.423356 76.047045 -127.54792 0 670100 -127.54806 -127.54806 2.8225094 -1.7205468 8.7961037 1.3919712 -127.54806 0 670200 -127.54807 -127.54807 0.036587351 -0.06782878 0.17804681 -0.00045597755 -127.54807 0 670300 -127.54807 -127.54807 -0.00042678991 0.013913395 -0.0025392286 -0.012654537 -127.54807 0 670400 -127.54807 -127.54807 0.00039936023 -0.0021412408 0.0011777713 0.0021615502 -127.54807 0 670500 -127.54807 -127.54807 2.3730101e-08 2.2799774e-08 2.7235661e-08 2.1154869e-08 -127.54807 0 670600 -127.54807 -127.54807 -4.497109e-09 -7.986511e-09 -6.0638299e-09 5.5901397e-10 -127.54807 0 670613 -127.54807 -127.54807 4.8329378e-09 -2.8865562e-08 9.8193718e-09 3.3545004e-08 -127.54807 0 Loop time of 1.67426 on 1 procs for 565 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 = -127.547922899 -127.548067047 -127.548067047 Force two-norm initial, final = 0.164605 9.38028e-11 Force max component initial, final = 0.156658 6.91032e-11 Final line search alpha, max atom move = 1 6.91032e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4127 | 1.4127 | 1.4127 | 0.0 | 84.38 Neigh | 0.043158 | 0.043158 | 0.043158 | 0.0 | 2.58 Comm | 0.07344 | 0.07344 | 0.07344 | 0.0 | 4.39 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.04 Other | | 0.1442 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670613 -127.5483 -127.5483 -0.39049404 0.14667155 -0.15749383 -1.1606598 -127.5483 0 670700 -127.5483 -127.5483 0.00099501547 0.0094834499 -0.00034194188 -0.0061564616 -127.5483 0 670800 -127.5483 -127.5483 0.00011965817 0.00020266964 0.00050614323 -0.00034983837 -127.5483 0 670900 -127.5483 -127.5483 2.0859188e-06 3.2945043e-06 2.2432979e-06 7.1995438e-07 -127.5483 0 671000 -127.5483 -127.5483 4.1254518e-10 1.6028331e-09 6.3841908e-10 -1.0036166e-09 -127.5483 0 671100 -127.5483 -127.5483 -2.7640996e-11 9.2914965e-09 -2.54694e-09 -6.8274795e-09 -127.5483 0 671124 -127.5483 -127.5483 2.9848683e-09 2.912466e-09 9.1731228e-09 -3.1309839e-09 -127.5483 0 Loop time of 1.45016 on 1 procs for 511 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 = -127.54829925 -127.548299274 -127.548299274 Force two-norm initial, final = 0.0024704 2.10716e-11 Force max component initial, final = 0.00239113 1.8898e-11 Final line search alpha, max atom move = 1 1.8898e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037309 | 0.037309 | 0.037309 | 0.0 | 2.57 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.04 Other | | 0.2016 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671124 -127.55896 -127.55896 -26.005756 11.718874 -11.858014 -77.878128 -127.55896 0 671200 -127.55911 -127.55911 -0.033360612 -0.15124122 -0.231529 0.28268838 -127.55911 0 671300 -127.55911 -127.55911 0.0098253097 0.10063276 -0.2106565 0.13949967 -127.55911 0 671400 -127.55911 -127.55911 0.0076542995 -0.10485114 -0.05675844 0.18457248 -127.55911 0 671500 -127.55911 -127.55911 0.04541537 0.050725279 0.067348411 0.018172419 -127.55911 0 671600 -127.55911 -127.55911 -0.0070265343 -0.017712479 -0.010836581 0.0074694572 -127.55911 0 671700 -127.55911 -127.55911 -0.00050500102 0.00039630151 -0.00042018498 -0.0014911196 -127.55911 0 671800 -127.55911 -127.55911 -8.1940892e-06 -2.477047e-05 1.2734357e-05 -1.2546155e-05 -127.55911 0 671900 -127.55911 -127.55911 -2.4921463e-09 -3.9354646e-09 6.1837709e-09 -9.7247452e-09 -127.55911 0 671944 -127.55911 -127.55911 -1.0713087e-09 -2.7612503e-09 5.9003475e-09 -6.3530232e-09 -127.55911 0 Loop time of 1.60053 on 1 procs for 820 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 = -127.558964104 -127.559114654 -127.559114654 Force two-norm initial, final = 0.168414 2.48384e-11 Force max component initial, final = 0.16044 1.30882e-11 Final line search alpha, max atom move = 1 1.30882e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3381 | 1.3381 | 1.3381 | 0.0 | 83.60 Neigh | 0.077432 | 0.077432 | 0.077432 | 0.0 | 4.84 Comm | 0.040414 | 0.040414 | 0.040414 | 0.0 | 2.53 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.05 Other | | 0.1436 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51773 ave 51773 max 51773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51773 Ave neighs/atom = 446.319 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 : 671944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671944 -127.57987 -127.57987 -51.17589 26.594649 -23.434011 -156.68831 -127.57987 0 672000 -127.58045 -127.58045 -3.7241369 -2.7925227 -4.4995599 -3.880328 -127.58045 0 672100 -127.58046 -127.58046 2.6808607 3.8027794 2.2006368 2.0391659 -127.58046 0 672200 -127.58046 -127.58046 0.052293393 0.020863639 0.074431881 0.061584659 -127.58046 0 672300 -127.58046 -127.58046 -0.026793989 -0.046220655 0.093796903 -0.12795821 -127.58046 0 672400 -127.58046 -127.58046 2.5976836e-05 -0.00057779621 -0.00021466024 0.00087038695 -127.58046 0 672500 -127.58046 -127.58046 7.2554281e-08 9.6917697e-07 -1.5550328e-06 8.0351871e-07 -127.58046 0 672600 -127.58046 -127.58046 -9.6326395e-09 -1.3339271e-08 -6.3679943e-09 -9.1906533e-09 -127.58046 0 672631 -127.58046 -127.58046 5.6187281e-10 6.9479282e-10 -5.1446334e-10 1.505289e-09 -127.58046 0 Loop time of 1.172 on 1 procs for 687 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 = -127.579874103 -127.580464577 -127.580464577 Force two-norm initial, final = 0.339166 3.94829e-12 Force max component initial, final = 0.322779 3.10094e-12 Final line search alpha, max atom move = 1 3.10094e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9326 | 0.9326 | 0.9326 | 0.0 | 79.57 Neigh | 0.066167 | 0.066167 | 0.066167 | 0.0 | 5.65 Comm | 0.03799 | 0.03799 | 0.03799 | 0.0 | 3.24 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.06 Other | | 0.1344 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51773 ave 51773 max 51773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51773 Ave neighs/atom = 446.319 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 : 672631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672631 -127.6109 -127.6109 -76.54516 32.246526 -33.665069 -228.21694 -127.6109 0 672700 -127.61215 -127.61215 -2.0665452 -2.1745802 -3.1207289 -0.90432651 -127.61215 0 672800 -127.61219 -127.61219 0.26306666 1.2900399 -0.067821502 -0.43301837 -127.61219 0 672900 -127.61219 -127.61219 -0.24676205 -0.017047858 0.08449097 -0.80772926 -127.61219 0 673000 -127.61219 -127.61219 0.0059384053 -0.037191006 0.018591154 0.036415068 -127.61219 0 673100 -127.61219 -127.61219 -0.09522465 -0.051262378 -0.1191018 -0.11530978 -127.61219 0 673200 -127.61219 -127.61219 0.00098417531 0.011729964 0.0017883493 -0.010565788 -127.61219 0 673300 -127.61219 -127.61219 0.00040742559 0.00038451307 0.00053080238 0.00030696131 -127.61219 0 673400 -127.61219 -127.61219 9.5723021e-06 1.2539112e-05 9.2500843e-06 6.9277096e-06 -127.61219 0 673500 -127.61219 -127.61219 3.7130808e-09 -2.3392655e-09 6.3873622e-09 7.0911458e-09 -127.61219 0 673596 -127.61219 -127.61219 -1.0504342e-10 -3.5456438e-10 -7.3654329e-10 7.7597743e-10 -127.61219 0 Loop time of 1.90348 on 1 procs for 965 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 = -127.610900381 -127.612187118 -127.612187118 Force two-norm initial, final = 0.491993 2.59505e-12 Force max component initial, final = 0.470066 1.59832e-12 Final line search alpha, max atom move = 1 1.59832e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5507 | 1.5507 | 1.5507 | 0.0 | 81.46 Neigh | 0.1021 | 0.1021 | 0.1021 | 0.0 | 5.36 Comm | 0.052314 | 0.052314 | 0.052314 | 0.0 | 2.75 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.05 Other | | 0.1972 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 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 : 673596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673596 -127.65171 -127.65171 -97.460181 44.392553 -43.202544 -293.57055 -127.65171 0 673600 -127.65269 -127.65269 -37.589397 29.239234 220.43594 -362.44336 -127.65269 0 673700 -127.65387 -127.65387 -8.599306 -9.5625785 -2.9282727 -13.307067 -127.65387 0 673800 -127.65389 -127.65389 -0.11911967 -1.2655792 0.47617345 0.43204672 -127.65389 0 673900 -127.65389 -127.65389 -0.038710668 0.12737737 0.2152373 -0.45874668 -127.65389 0 674000 -127.65389 -127.65389 0.017264753 0.047701292 -0.064478745 0.06857171 -127.65389 0 674100 -127.65389 -127.65389 -0.024441187 -0.030543627 -0.013729712 -0.029050221 -127.65389 0 674200 -127.65389 -127.65389 -0.019866546 -0.026173773 -0.029599409 -0.0038264572 -127.65389 0 674300 -127.65389 -127.65389 0.000341987 0.01155918 0.0042917825 -0.014825001 -127.65389 0 674400 -127.65389 -127.65389 2.2350165e-06 3.5593968e-06 1.2514926e-06 1.89416e-06 -127.65389 0 674500 -127.65389 -127.65389 -2.8235833e-08 -1.4792602e-08 -3.7322233e-08 -3.2592664e-08 -127.65389 0 674582 -127.65389 -127.65389 -3.287343e-10 -3.1760161e-10 -2.3608302e-10 -4.3251827e-10 -127.65389 0 Loop time of 1.74516 on 1 procs for 986 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 = -127.651713382 -127.653886557 -127.653886557 Force two-norm initial, final = 0.633725 1.7047e-12 Force max component initial, final = 0.604554 8.90712e-13 Final line search alpha, max atom move = 1 8.90712e-13 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 80.54 Neigh | 0.12153 | 0.12153 | 0.12153 | 0.0 | 6.96 Comm | 0.05735 | 0.05735 | 0.05735 | 0.0 | 3.29 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.05 Other | | 0.1596 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 117 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 : 674582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674582 -127.70139 -127.70139 -119.11863 51.469312 -57.44088 -351.38431 -127.70139 0 674600 -127.70409 -127.70409 -9.2348603 -14.275484 -12.493878 -0.9352189 -127.70409 0 674700 -127.70453 -127.70453 0.73892872 0.62997576 0.6433741 0.94343629 -127.70453 0 674800 -127.70455 -127.70455 -0.56023908 0.34822362 -0.61568327 -1.4132576 -127.70455 0 674900 -127.70455 -127.70455 0.22161306 1.0215599 0.030028917 -0.38674968 -127.70455 0 675000 -127.70455 -127.70455 -0.020927653 -0.027548609 -0.023381773 -0.011852577 -127.70455 0 675100 -127.70455 -127.70455 0.097914482 0.050309406 0.14471876 0.098715286 -127.70455 0 675200 -127.70455 -127.70455 -0.018052774 -0.011291301 -0.014943055 -0.027923967 -127.70455 0 675275 -127.70455 -127.70455 0.0062087507 0.0064686902 0.0096957614 0.0024618006 -127.70455 0 Loop time of 1.44286 on 1 procs for 693 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 = -127.70139382 -127.704550776 -127.704550776 Force two-norm initial, final = 0.759659 2.62391e-05 Force max component initial, final = 0.723426 1.99562e-05 Final line search alpha, max atom move = 1 1.99562e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0873 | 1.0873 | 1.0873 | 0.0 | 75.36 Neigh | 0.17137 | 0.17137 | 0.17137 | 0.0 | 11.88 Comm | 0.065346 | 0.065346 | 0.065346 | 0.0 | 4.53 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.05 Other | | 0.1179 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675275 -127.75806 -127.75806 -132.8193 60.985801 -67.619029 -391.82466 -127.75806 0 675300 -127.76158 -127.76158 -6.8411674 7.8149414 -19.910718 -8.4277254 -127.76158 0 675400 -127.76206 -127.76206 8.4969379 2.4603837 11.608769 11.421661 -127.76206 0 675500 -127.76207 -127.76207 0.36874617 -0.41628491 1.2825233 0.24000011 -127.76207 0 675600 -127.76207 -127.76207 0.15123155 0.017128232 0.18663771 0.24992872 -127.76207 0 675700 -127.76207 -127.76207 -0.0058251838 -0.01256989 -0.023800449 0.018894787 -127.76207 0 675800 -127.76207 -127.76207 -0.00018627767 -0.00039379056 0.00060985024 -0.00077489268 -127.76207 0 675900 -127.76207 -127.76207 1.4975077e-07 3.204355e-07 1.0888154e-07 1.993526e-08 -127.76207 0 675980 -127.76207 -127.76207 3.6817752e-08 3.3378682e-08 3.4765304e-08 4.2309269e-08 -127.76207 0 Loop time of 2.67668 on 1 procs for 705 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 = -127.758056538 -127.762073538 -127.762073538 Force two-norm initial, final = 0.84931 1.78247e-10 Force max component initial, final = 0.806436 8.7083e-11 Final line search alpha, max atom move = 1 8.7083e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9299 | 1.9299 | 1.9299 | 0.0 | 72.10 Neigh | 0.35429 | 0.35429 | 0.35429 | 0.0 | 13.24 Comm | 0.11483 | 0.11483 | 0.11483 | 0.0 | 4.29 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.03 Other | | 0.2765 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51908 ave 51908 max 51908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51908 Ave neighs/atom = 447.483 Neighbor list builds = 136 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675980 -127.81822 -127.81822 -137.1631 68.265158 -76.26623 -403.48822 -127.81822 0 676000 -127.82196 -127.82196 7.3016009 23.975934 -8.6134151 6.5422839 -127.82196 0 676100 -127.82252 -127.82252 -1.2556444 -0.71414011 3.668292 -6.7210851 -127.82252 0 676200 -127.82255 -127.82255 -0.37621052 0.91313738 -0.91059209 -1.1311769 -127.82255 0 676300 -127.82255 -127.82255 -0.15562893 -0.2311979 0.029160529 -0.26484943 -127.82255 0 676400 -127.82255 -127.82255 -0.067850514 -0.029916659 -0.048099556 -0.12553533 -127.82255 0 676500 -127.82255 -127.82255 -0.16096957 -0.15578761 -0.2325869 -0.094534202 -127.82255 0 676600 -127.82255 -127.82255 -0.070335641 -0.095921898 -0.08178786 -0.033297164 -127.82255 0 676700 -127.82255 -127.82255 0.014060899 0.01286735 0.014174351 0.015140995 -127.82255 0 676800 -127.82255 -127.82255 -4.5510964e-05 -5.6641854e-06 -6.5689896e-05 -6.5178809e-05 -127.82255 0 676900 -127.82255 -127.82255 -1.5823888e-07 9.0616839e-07 -1.3124135e-06 -6.8471469e-08 -127.82255 0 677000 -127.82255 -127.82255 -2.8730828e-08 6.5210097e-07 -7.856636e-07 4.737015e-08 -127.82255 0 677057 -127.82255 -127.82255 -1.7705683e-08 -6.621342e-08 3.9819627e-08 -2.6723255e-08 -127.82255 0 Loop time of 3.6855 on 1 procs for 1077 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 = -127.818222308 -127.822550975 -127.822550975 Force two-norm initial, final = 0.878903 1.69449e-10 Force max component initial, final = 0.830156 1.36165e-10 Final line search alpha, max atom move = 1 1.36165e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8612 | 2.8612 | 2.8612 | 0.0 | 77.64 Neigh | 0.23931 | 0.23931 | 0.23931 | 0.0 | 6.49 Comm | 0.17228 | 0.17228 | 0.17228 | 0.0 | 4.67 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.03 Other | | 0.4111 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51976 ave 51976 max 51976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51976 Ave neighs/atom = 448.069 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677057 -127.87534 -127.87534 -127.415 73.757804 -81.570848 -374.43197 -127.87534 0 677100 -127.8789 -127.8789 -12.3644 -31.819356 -19.93336 14.659515 -127.8789 0 677200 -127.87914 -127.87914 -5.0145805 -9.1434881 -3.0214288 -2.8788245 -127.87914 0 677300 -127.87914 -127.87914 0.21182698 0.6611255 -0.071288821 0.045644266 -127.87914 0 677400 -127.87914 -127.87914 0.60546425 1.0694333 0.32019123 0.4267682 -127.87914 0 677500 -127.87914 -127.87914 -0.12646908 0.031160509 0.080761063 -0.49132882 -127.87914 0 677600 -127.87914 -127.87914 -0.022783981 0.069891441 -0.0037635189 -0.13447987 -127.87914 0 677700 -127.87914 -127.87914 0.051963469 0.15503533 -0.007520979 0.0083760531 -127.87914 0 677800 -127.87914 -127.87914 -0.010359182 -0.032792637 -0.0075501223 0.0092652131 -127.87914 0 677900 -127.87914 -127.87914 -0.0029844392 -0.0058853576 0.0026899454 -0.0057579053 -127.87914 0 678000 -127.87914 -127.87914 -0.00024895659 -0.0017807647 0.00073894954 0.00029494537 -127.87914 0 678100 -127.87914 -127.87914 -3.2954458e-05 -0.00010033021 8.1397916e-05 -7.9931084e-05 -127.87914 0 678200 -127.87914 -127.87914 2.5383423e-09 7.5722921e-10 1.3845722e-08 -6.9879247e-09 -127.87914 0 678242 -127.87914 -127.87914 -1.8746884e-09 -1.2805612e-09 -4.7995479e-09 4.5604377e-10 -127.87914 0 Loop time of 3.05752 on 1 procs for 1185 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 = -127.875343569 -127.879142128 -127.879142128 Force two-norm initial, final = 0.823695 1.38219e-11 Force max component initial, final = 0.770111 9.86934e-12 Final line search alpha, max atom move = 1 9.86934e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4294 | 2.4294 | 2.4294 | 0.0 | 79.46 Neigh | 0.20737 | 0.20737 | 0.20737 | 0.0 | 6.78 Comm | 0.083852 | 0.083852 | 0.083852 | 0.0 | 2.74 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.04 Other | | 0.3354 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 678242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678242 -127.91992 -127.91992 -97.488579 75.59098 -81.549267 -286.50745 -127.91992 0 678300 -127.92204 -127.92204 -10.021848 5.8118837 -19.412465 -16.464962 -127.92204 0 678400 -127.92213 -127.92213 0.728798 0.78429311 0.78821211 0.61388878 -127.92213 0 678500 -127.92214 -127.92214 -0.08153459 0.10723319 -0.1408484 -0.21098856 -127.92214 0 678600 -127.92214 -127.92214 -0.020495118 -0.018527587 -0.015331866 -0.027625902 -127.92214 0 678700 -127.92214 -127.92214 -0.00043715697 -0.0013035003 -0.00051973568 0.00051176502 -127.92214 0 678800 -127.92214 -127.92214 -4.8844669e-06 -2.0109037e-06 -1.271361e-05 7.1112792e-08 -127.92214 0 678900 -127.92214 -127.92214 -6.8725394e-08 4.7153715e-07 -3.1653889e-07 -3.6117444e-07 -127.92214 0 678914 -127.92214 -127.92214 -1.8092422e-08 -9.2310909e-09 -1.8521877e-08 -2.6524299e-08 -127.92214 0 Loop time of 1.80802 on 1 procs for 672 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 = -127.91991891 -127.922138742 -127.922138742 Force two-norm initial, final = 0.647856 1.35237e-10 Force max component initial, final = 0.589087 5.45399e-11 Final line search alpha, max atom move = 1 5.45399e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 73.02 Neigh | 0.24979 | 0.24979 | 0.24979 | 0.0 | 13.82 Comm | 0.10056 | 0.10056 | 0.10056 | 0.0 | 5.56 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.04 Other | | 0.1365 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51999 ave 51999 max 51999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51999 Ave neighs/atom = 448.267 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678914 -127.93992 -127.93992 -41.159872 75.382972 -72.592164 -126.27043 -127.93992 0 679000 -127.94035 -127.94035 1.5676146 3.2400144 0.20263266 1.2601968 -127.94035 0 679100 -127.94036 -127.94036 0.96752019 1.4352789 0.85063339 0.61664827 -127.94036 0 679200 -127.94036 -127.94036 -0.089208801 0.022986404 0.021528673 -0.31214148 -127.94036 0 679300 -127.94036 -127.94036 -0.049867702 -0.070996775 0.054634833 -0.13324116 -127.94036 0 679400 -127.94036 -127.94036 -0.0022471489 -0.00081850694 -0.0059370778 1.4137963e-05 -127.94036 0 679500 -127.94036 -127.94036 -4.1826808e-05 -0.00027334766 0.00020583974 -5.79725e-05 -127.94036 0 679600 -127.94036 -127.94036 -1.4219181e-06 -1.5291311e-06 -5.583046e-06 2.8464228e-06 -127.94036 0 679700 -127.94036 -127.94036 4.54758e-10 1.2577826e-09 1.3282051e-09 -1.2217137e-09 -127.94036 0 679703 -127.94036 -127.94036 -1.1794267e-09 -1.1109151e-09 4.1960771e-10 -2.8469728e-09 -127.94036 0 Loop time of 2.37018 on 1 procs for 789 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 = -127.939918401 -127.940358636 -127.940358636 Force two-norm initial, final = 0.343054 1.35478e-11 Force max component initial, final = 0.259565 5.85253e-12 Final line search alpha, max atom move = 1 5.85253e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8876 | 1.8876 | 1.8876 | 0.0 | 79.64 Neigh | 0.1558 | 0.1558 | 0.1558 | 0.0 | 6.57 Comm | 0.12428 | 0.12428 | 0.12428 | 0.0 | 5.24 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.03 Other | | 0.2015 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51959 ave 51959 max 51959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51959 Ave neighs/atom = 447.922 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 : 679703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679703 -127.92573 -127.92573 35.151093 67.028567 -56.955855 95.380568 -127.92573 0 679800 -127.92596 -127.92596 -1.1092245 -3.4405799 -2.0037567 2.1166632 -127.92596 0 679900 -127.92596 -127.92596 -0.016611099 -0.06373167 0.1928192 -0.17892083 -127.92596 0 680000 -127.92596 -127.92596 -0.0025062751 -0.00039686618 -0.0012370027 -0.0058849565 -127.92596 0 680088 -127.92596 -127.92596 -0.00071470789 -0.00058867455 -0.000817411 -0.00073803811 -127.92596 0 Loop time of 1.26688 on 1 procs for 385 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 = -127.92572662 -127.925963317 -127.925963317 Force two-norm initial, final = 0.271004 3.26424e-06 Force max component initial, final = 0.196049 1.68041e-06 Final line search alpha, max atom move = 1 1.68041e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 79.82 Neigh | 0.060719 | 0.060719 | 0.060719 | 0.0 | 4.79 Comm | 0.024204 | 0.024204 | 0.024204 | 0.0 | 1.91 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.03 Other | | 0.1703 | | | 13.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51991 ave 51991 max 51991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51991 Ave neighs/atom = 448.198 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 : 680088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680088 -127.87657 -127.87657 119.81864 53.380318 -32.71646 338.79205 -127.87657 0 680100 -127.87872 -127.87872 14.977286 0.60382473 19.272133 25.0559 -127.87872 0 680200 -127.87922 -127.87922 1.1119761 1.9822753 -0.47889182 1.8325449 -127.87922 0 680300 -127.87926 -127.87926 -0.44317202 -0.0025543175 -0.53951523 -0.78744651 -127.87926 0 680400 -127.87926 -127.87926 0.14639738 -0.068926219 0.024684177 0.48343419 -127.87926 0 680500 -127.87926 -127.87926 -0.002599209 0.0049573022 -0.0071828556 -0.0055720735 -127.87926 0 680600 -127.87926 -127.87926 -0.014940844 -0.016867824 -0.0177402 -0.010214506 -127.87926 0 680669 -127.87926 -127.87926 0.0014863367 -0.00071223712 -0.0021376965 0.0073089438 -127.87926 0 Loop time of 1.80896 on 1 procs for 581 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 = -127.876567942 -127.87925792 -127.87925792 Force two-norm initial, final = 0.728164 2.34565e-05 Force max component initial, final = 0.696418 1.50233e-05 Final line search alpha, max atom move = 1 1.50233e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3056 | 1.3056 | 1.3056 | 0.0 | 72.18 Neigh | 0.22676 | 0.22676 | 0.22676 | 0.0 | 12.54 Comm | 0.088263 | 0.088263 | 0.088263 | 0.0 | 4.88 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.03 Other | | 0.1875 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 680669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680669 -127.80211 -127.80211 185.42648 30.804316 -11.050251 536.52537 -127.80211 0 680700 -127.80791 -127.80791 -42.044572 -13.832469 -7.6705664 -104.63068 -127.80791 0 680800 -127.80854 -127.80854 -1.1344466 -0.86692019 -1.3314548 -1.2049647 -127.80854 0 680900 -127.80856 -127.80856 0.29875334 0.28906776 0.3618435 0.24534877 -127.80856 0 681000 -127.80856 -127.80856 -0.073460853 -0.16111112 -0.035757085 -0.023514355 -127.80856 0 681100 -127.80856 -127.80856 0.13524978 0.15063201 0.21838258 0.036734734 -127.80856 0 681200 -127.80856 -127.80856 0.0023639817 0.0031215036 0.0053523364 -0.0013818948 -127.80856 0 681300 -127.80856 -127.80856 0.0032441879 0.00066195646 0.0025264343 0.0065441729 -127.80856 0 681400 -127.80856 -127.80856 -3.6953003e-07 3.5903459e-06 -3.9259737e-06 -7.7296232e-07 -127.80856 0 681499 -127.80856 -127.80856 -1.6253321e-08 -1.135091e-08 -1.3760033e-08 -2.364902e-08 -127.80856 0 Loop time of 2.11808 on 1 procs for 830 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 = -127.802112081 -127.808564202 -127.808564202 Force two-norm initial, final = 1.13713 6.11046e-11 Force max component initial, final = 1.10315 4.86209e-11 Final line search alpha, max atom move = 1 4.86209e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7233 | 1.7233 | 1.7233 | 0.0 | 81.36 Neigh | 0.097996 | 0.097996 | 0.097996 | 0.0 | 4.63 Comm | 0.086727 | 0.086727 | 0.086727 | 0.0 | 4.09 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.04 Other | | 0.2091 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 105 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 : 681499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681499 -127.71628 -127.71628 221.79838 3.3733305 6.8851139 655.1367 -127.71628 0 681500 -127.71674 -127.71674 -133.38334 -164.6392 -157.78709 -77.723734 -127.71674 0 681600 -127.72535 -127.72535 8.6889375 20.267064 -6.8490952 12.648844 -127.72535 0 681700 -127.72551 -127.72551 -1.7471383 -7.832748 -2.0820505 4.6733835 -127.72551 0 681800 -127.72551 -127.72551 -0.54897176 -0.53246004 -1.1673615 0.05290622 -127.72551 0 681900 -127.72551 -127.72551 0.056152689 0.051765956 0.044966021 0.071726089 -127.72551 0 681969 -127.72551 -127.72551 0.041780366 0.051777813 0.049395704 0.024167581 -127.72551 0 Loop time of 1.54103 on 1 procs for 470 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 = -127.716277384 -127.725509563 -127.725509563 Force two-norm initial, final = 1.38604 0.000162389 Force max component initial, final = 1.34756 0.000106567 Final line search alpha, max atom move = 1 0.000106567 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0512 | 1.0512 | 1.0512 | 0.0 | 68.21 Neigh | 0.27724 | 0.27724 | 0.27724 | 0.0 | 17.99 Comm | 0.058447 | 0.058447 | 0.058447 | 0.0 | 3.79 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.03 Other | | 0.1536 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 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 : 681969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681969 -127.62993 -127.62993 235.19318 -11.499818 16.240591 700.83878 -127.62993 0 682000 -127.63918 -127.63918 52.266064 2.3218405 62.190291 92.286062 -127.63918 0 682100 -127.64009 -127.64009 -12.200223 -13.961991 -16.135754 -6.5029232 -127.64009 0 682200 -127.6401 -127.6401 0.19065125 0.73761405 0.5107594 -0.67641969 -127.6401 0 682300 -127.6401 -127.6401 0.6448401 0.67178313 0.9955714 0.26716576 -127.6401 0 682400 -127.6401 -127.6401 -0.054815663 0.03952568 0.044021241 -0.24799391 -127.6401 0 682500 -127.6401 -127.6401 0.00074221145 0.016037374 0.0046174464 -0.018428186 -127.6401 0 682600 -127.6401 -127.6401 0.0037465957 0.0049203858 0.0034021526 0.0029172486 -127.6401 0 682700 -127.6401 -127.6401 -2.1700133e-05 -0.0001371631 8.6242868e-05 -1.4180161e-05 -127.6401 0 682800 -127.6401 -127.6401 -1.5674566e-07 9.0942371e-07 1.7649119e-06 -3.1445725e-06 -127.6401 0 682866 -127.6401 -127.6401 2.4168928e-10 2.4370412e-09 -1.8901325e-09 1.7815914e-10 -127.6401 0 Loop time of 1.73915 on 1 procs for 897 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 = -127.629927206 -127.640101874 -127.640101874 Force two-norm initial, final = 1.48236 3.437e-11 Force max component initial, final = 1.44225 6.62101e-12 Final line search alpha, max atom move = 1 6.62101e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3892 | 1.3892 | 1.3892 | 0.0 | 79.88 Neigh | 0.13262 | 0.13262 | 0.13262 | 0.0 | 7.63 Comm | 0.051019 | 0.051019 | 0.051019 | 0.0 | 2.93 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.05 Other | | 0.1652 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51830 ave 51830 max 51830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51830 Ave neighs/atom = 446.81 Neighbor list builds = 109 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682866 -127.54938 -127.54938 224.29959 -27.763561 20.175837 680.48649 -127.54938 0 682900 -127.5581 -127.5581 26.853999 27.801773 -28.314805 81.075028 -127.5581 0 683000 -127.55885 -127.55885 -6.252429 -8.6095409 -8.3408673 -1.8068789 -127.55885 0 683100 -127.55885 -127.55885 -0.2153165 -0.17860802 -0.11662214 -0.35071936 -127.55885 0 683200 -127.55885 -127.55885 -0.30185009 -0.53647254 -0.24841991 -0.12065781 -127.55885 0 683300 -127.55885 -127.55885 -0.064659897 -0.041116579 -0.036976145 -0.11588697 -127.55885 0 683400 -127.55885 -127.55885 -0.01333474 -0.031571289 0.011349589 -0.01978252 -127.55885 0 683500 -127.55885 -127.55885 -0.013325168 0.0079450917 -0.03019323 -0.017727367 -127.55885 0 683600 -127.55885 -127.55885 -0.077105942 -0.025719437 -0.10634424 -0.099254145 -127.55885 0 683700 -127.55885 -127.55885 0.00084531138 -0.0041330449 0.0011353951 0.0055335839 -127.55885 0 683800 -127.55885 -127.55885 0.0001762453 0.00075107624 -0.0028706363 0.0026482959 -127.55885 0 683900 -127.55885 -127.55885 4.5070639e-05 -0.00057087543 0.00027311139 0.00043297596 -127.55885 0 683998 -127.55885 -127.55885 -3.6684581e-10 3.6211313e-09 1.5741439e-08 -2.0463107e-08 -127.55885 0 Loop time of 2.39718 on 1 procs for 1132 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 = -127.549375468 -127.558853009 -127.558853009 Force two-norm initial, final = 1.44035 1.09096e-10 Force max component initial, final = 1.40109 4.21308e-11 Final line search alpha, max atom move = 1 4.21308e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8594 | 1.8594 | 1.8594 | 0.0 | 77.57 Neigh | 0.22263 | 0.22263 | 0.22263 | 0.0 | 9.29 Comm | 0.10384 | 0.10384 | 0.10384 | 0.0 | 4.33 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.05 Other | | 0.2099 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51778 ave 51778 max 51778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51778 Ave neighs/atom = 446.362 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683998 -127.53193 -127.53193 67.687997 15.886512 -19.80833 206.98581 -127.53193 0 684000 -127.53198 -127.53198 0.24444275 12.707654 15.863199 -27.837525 -127.53198 0 684100 -127.53286 -127.53286 9.3228343 0.34421342 6.9360217 20.688268 -127.53286 0 684200 -127.53288 -127.53288 0.042091276 0.045604054 0.043889719 0.036780056 -127.53288 0 684300 -127.53288 -127.53288 -0.012267822 -0.045376949 0.045440105 -0.03686662 -127.53288 0 684400 -127.53288 -127.53288 -0.00053796109 -0.00036130429 -0.0022938106 0.0010412316 -127.53288 0 684500 -127.53288 -127.53288 -4.1762888e-07 -2.5406596e-07 -3.7550098e-07 -6.2331972e-07 -127.53288 0 684600 -127.53288 -127.53288 2.6402133e-10 2.8720279e-08 -1.7233983e-08 -1.0694231e-08 -127.53288 0 684700 -127.53288 -127.53288 7.595756e-10 3.9764153e-10 1.2582251e-09 6.2286021e-10 -127.53288 0 684715 -127.53288 -127.53288 2.8137446e-09 3.0819224e-09 3.1447702e-09 2.2145414e-09 -127.53288 0 Loop time of 2.0188 on 1 procs for 717 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.531927938 -127.532877259 -127.532877259 Force two-norm initial, final = 0.440633 1.0214e-11 Force max component initial, final = 0.426392 6.47947e-12 Final line search alpha, max atom move = 1 6.47947e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4591 | 1.4591 | 1.4591 | 0.0 | 72.28 Neigh | 0.18281 | 0.18281 | 0.18281 | 0.0 | 9.06 Comm | 0.16221 | 0.16221 | 0.16221 | 0.0 | 8.03 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.04 Other | | 0.2137 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51762 ave 51762 max 51762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51762 Ave neighs/atom = 446.224 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 : 684715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684715 -127.45115 -127.45115 211.0193 -29.390242 16.334018 646.11411 -127.45115 0 684800 -127.45914 -127.45914 1.1386853 -3.4501542 9.1752674 -2.3090573 -127.45914 0 684900 -127.45936 -127.45936 -0.09916993 -0.59299762 0.19370734 0.10178049 -127.45936 0 685000 -127.45937 -127.45937 0.19130842 0.23457069 0.15857467 0.1807799 -127.45937 0 685100 -127.45937 -127.45937 -0.051492792 -0.095781217 -0.0017791926 -0.056917966 -127.45937 0 685200 -127.45937 -127.45937 -0.0014489989 -0.0013728689 -0.0026784878 -0.00029563993 -127.45937 0 685300 -127.45937 -127.45937 0.00015809061 8.9798869e-05 4.2086812e-05 0.00034238615 -127.45937 0 685400 -127.45937 -127.45937 -5.6587573e-06 1.5585629e-07 5.203207e-06 -2.2335335e-05 -127.45937 0 685500 -127.45937 -127.45937 4.1773129e-09 1.2608289e-08 2.3686223e-09 -2.4449729e-09 -127.45937 0 685600 -127.45937 -127.45937 9.3000716e-10 5.4631965e-10 -4.2141151e-10 2.6651133e-09 -127.45937 0 685700 -127.45937 -127.45937 2.8155076e-09 1.3608047e-09 4.2003315e-09 2.8853866e-09 -127.45937 0 685702 -127.45937 -127.45937 -1.0930865e-09 -6.8121711e-10 -2.2572109e-09 -3.4083156e-10 -127.45937 0 Loop time of 1.82573 on 1 procs for 987 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 = -127.451149341 -127.4593668 -127.4593668 Force two-norm initial, final = 1.36618 5.82243e-12 Force max component initial, final = 1.33123 4.65274e-12 Final line search alpha, max atom move = 1 4.65274e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4078 | 1.4078 | 1.4078 | 0.0 | 77.11 Neigh | 0.16884 | 0.16884 | 0.16884 | 0.0 | 9.25 Comm | 0.055852 | 0.055852 | 0.055852 | 0.0 | 3.06 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.05 Other | | 0.192 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51698 ave 51698 max 51698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51698 Ave neighs/atom = 445.672 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685702 -127.38992 -127.38992 177.49049 -35.769614 15.800382 552.44071 -127.38992 0 685800 -127.39606 -127.39606 -24.544394 -20.269036 -6.8868065 -46.477338 -127.39606 0 685900 -127.39612 -127.39612 0.2776893 -1.5699924 0.68579686 1.7172635 -127.39612 0 686000 -127.39612 -127.39612 -0.022258722 -0.066769583 -0.054611903 0.05460532 -127.39612 0 686100 -127.39612 -127.39612 0.00069681745 -0.00088780987 -0.0049094908 0.007887753 -127.39612 0 686131 -127.39612 -127.39612 -0.00053214772 -0.00013497553 -0.00087209421 -0.00058937343 -127.39612 0 Loop time of 0.751125 on 1 procs for 429 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.389924274 -127.396123049 -127.396123049 Force two-norm initial, final = 1.17027 4.18602e-06 Force max component initial, final = 1.1388 1.79843e-06 Final line search alpha, max atom move = 1 1.79843e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5525 | 0.5525 | 0.5525 | 0.0 | 73.56 Neigh | 0.10627 | 0.10627 | 0.10627 | 0.0 | 14.15 Comm | 0.028521 | 0.028521 | 0.028521 | 0.0 | 3.80 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.05 Other | | 0.06332 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 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 : 686131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686131 -127.33892 -127.33892 146.53518 -36.392695 11.80187 464.19635 -127.33892 0 686200 -127.3432 -127.3432 17.801909 -27.805349 26.077455 55.133619 -127.3432 0 686300 -127.34333 -127.34333 -0.29035879 -0.44457398 0.120083 -0.5465854 -127.34333 0 686400 -127.34333 -127.34333 0.4761831 0.045700937 0.63081808 0.75203029 -127.34333 0 686500 -127.34333 -127.34333 -1.1062763 -1.6565412 -0.52251689 -1.1397707 -127.34333 0 686600 -127.34333 -127.34333 -0.0014994195 -0.0034870115 0.0089141922 -0.0099254392 -127.34333 0 686660 -127.34333 -127.34333 -5.4862978e-05 -0.00041105517 0.00010358614 0.0001428801 -127.34333 0 Loop time of 1.37689 on 1 procs for 529 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 = -127.338917523 -127.343333523 -127.343333523 Force two-norm initial, final = 0.98412 3.52998e-06 Force max component initial, final = 0.957312 8.48077e-07 Final line search alpha, max atom move = 1 8.48077e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.022 | 1.022 | 1.022 | 0.0 | 74.23 Neigh | 0.18262 | 0.18262 | 0.18262 | 0.0 | 13.26 Comm | 0.064713 | 0.064713 | 0.064713 | 0.0 | 4.70 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.04 Other | | 0.1069 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51698 ave 51698 max 51698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51698 Ave neighs/atom = 445.672 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 : 686660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686660 -127.29794 -127.29794 116.84471 -33.585787 10.573974 373.54594 -127.29794 0 686700 -127.30062 -127.30062 -9.8992354 -12.029058 33.330552 -50.999201 -127.30062 0 686800 -127.30085 -127.30085 -5.2912007 -5.3286513 -5.953168 -4.5917829 -127.30085 0 686900 -127.30085 -127.30085 -0.14092503 -0.23034674 0.33503191 -0.52746025 -127.30085 0 687000 -127.30085 -127.30085 -0.14837559 0.80846476 -0.65412001 -0.59947153 -127.30085 0 687100 -127.30085 -127.30085 -0.23288858 -0.051063489 -0.19745084 -0.45015141 -127.30085 0 687200 -127.30085 -127.30085 -0.021855923 -0.03669075 -0.0035760739 -0.025300945 -127.30085 0 687260 -127.30085 -127.30085 -0.00048235184 -0.0060142088 0.0058210126 -0.0012538593 -127.30085 0 Loop time of 1.71032 on 1 procs for 600 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 = -127.297938852 -127.300847605 -127.300847605 Force two-norm initial, final = 0.792825 2.08342e-05 Force max component initial, final = 0.770654 1.2412e-05 Final line search alpha, max atom move = 1 1.2412e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2826 | 1.2826 | 1.2826 | 0.0 | 74.99 Neigh | 0.18593 | 0.18593 | 0.18593 | 0.0 | 10.87 Comm | 0.068185 | 0.068185 | 0.068185 | 0.0 | 3.99 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.04 Other | | 0.1728 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51667 ave 51667 max 51667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51667 Ave neighs/atom = 445.405 Neighbor list builds = 101 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 : 687260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687260 -127.2666 -127.2666 90.113219 -26.320593 9.3873483 287.2729 -127.2666 0 687300 -127.26824 -127.26824 5.2411712 -2.9443561 16.034758 2.6331115 -127.26824 0 687400 -127.26833 -127.26833 -0.63194058 0.1069209 -0.58066427 -1.4220784 -127.26833 0 687500 -127.26833 -127.26833 0.17947017 0.22152414 0.083005469 0.2338809 -127.26833 0 687600 -127.26833 -127.26833 0.014023862 0.26724562 -0.13771893 -0.087455107 -127.26833 0 687700 -127.26833 -127.26833 0.070425534 0.038059288 0.10168482 0.071532495 -127.26833 0 687800 -127.26833 -127.26833 0.003558351 0.0045429412 0.0031707646 0.0029613471 -127.26833 0 687900 -127.26833 -127.26833 0.005700251 0.0053539827 0.0064396149 0.0053071552 -127.26833 0 687944 -127.26833 -127.26833 0.0012667276 0.0036117273 0.0028583934 -0.002669938 -127.26833 0 Loop time of 2.12659 on 1 procs for 684 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 = -127.266598384 -127.268332119 -127.268332119 Force two-norm initial, final = 0.60976 1.224e-05 Force max component initial, final = 0.59285 7.45558e-06 Final line search alpha, max atom move = 1 7.45558e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6517 | 1.6517 | 1.6517 | 0.0 | 77.67 Neigh | 0.14587 | 0.14587 | 0.14587 | 0.0 | 6.86 Comm | 0.054021 | 0.054021 | 0.054021 | 0.0 | 2.54 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.03 Other | | 0.274 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51646 ave 51646 max 51646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51646 Ave neighs/atom = 445.224 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 : 687944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687944 -127.24458 -127.24458 62.473916 -20.398564 5.9516882 201.86862 -127.24458 0 688000 -127.24542 -127.24542 8.8764751 19.971517 19.890115 -13.232207 -127.24542 0 688100 -127.24545 -127.24545 -0.8185797 1.2848299 -1.7879955 -1.9525735 -127.24545 0 688200 -127.24545 -127.24545 0.004037896 -0.023353686 0.021098671 0.014368703 -127.24545 0 688300 -127.24545 -127.24545 0.024759674 -0.022189558 -0.047039658 0.14350824 -127.24545 0 688400 -127.24545 -127.24545 -0.0027154048 -0.00092084659 -0.0042080033 -0.0030173645 -127.24545 0 688500 -127.24545 -127.24545 -0.00014098526 -0.00084101346 0.00058801651 -0.00016995882 -127.24545 0 688600 -127.24545 -127.24545 -1.3386289e-05 3.4930271e-05 -4.8904105e-05 -2.6185033e-05 -127.24545 0 688700 -127.24545 -127.24545 -5.2215309e-08 -8.1674759e-08 -1.6111534e-07 8.6144171e-08 -127.24545 0 688800 -127.24545 -127.24545 -9.6959012e-09 2.3232291e-10 4.4847598e-10 -2.9768503e-08 -127.24545 0 688807 -127.24545 -127.24545 9.1971841e-10 1.4054431e-09 6.3923965e-10 7.1447252e-10 -127.24545 0 Loop time of 1.78722 on 1 procs for 863 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 = -127.244584336 -127.245451266 -127.245451266 Force two-norm initial, final = 0.428766 5.96771e-12 Force max component initial, final = 0.416702 2.9017e-12 Final line search alpha, max atom move = 1 2.9017e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4761 | 1.4761 | 1.4761 | 0.0 | 82.59 Neigh | 0.085971 | 0.085971 | 0.085971 | 0.0 | 4.81 Comm | 0.063111 | 0.063111 | 0.063111 | 0.0 | 3.53 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.05 Other | | 0.1609 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51569 ave 51569 max 51569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51569 Ave neighs/atom = 444.56 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 : 688807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688807 -127.23157 -127.23157 36.472186 -12.253627 2.9318935 118.73829 -127.23157 0 688900 -127.23187 -127.23187 0.36757932 2.0096717 -2.3672071 1.4602734 -127.23187 0 689000 -127.23188 -127.23188 0.0072867934 -0.039546118 0.023964171 0.037442327 -127.23188 0 689100 -127.23188 -127.23188 0.0067191732 0.11777297 -0.05015111 -0.047464345 -127.23188 0 689200 -127.23188 -127.23188 0.00012982358 0.00015736255 0.00015276262 7.9345581e-05 -127.23188 0 689300 -127.23188 -127.23188 1.4867843e-05 4.8312599e-06 2.596893e-05 1.380334e-05 -127.23188 0 689400 -127.23188 -127.23188 1.219071e-06 1.6432464e-06 3.3106541e-07 1.6829011e-06 -127.23188 0 689496 -127.23188 -127.23188 -1.3335876e-08 -4.2592367e-08 3.1191882e-08 -2.8607144e-08 -127.23188 0 Loop time of 1.71347 on 1 procs for 689 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 = -127.231572461 -127.231877111 -127.231877111 Force two-norm initial, final = 0.252213 1.28976e-10 Force max component initial, final = 0.245145 8.79453e-11 Final line search alpha, max atom move = 1 8.79453e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4191 | 1.4191 | 1.4191 | 0.0 | 82.82 Neigh | 0.059144 | 0.059144 | 0.059144 | 0.0 | 3.45 Comm | 0.066426 | 0.066426 | 0.066426 | 0.0 | 3.88 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.04 Other | | 0.1679 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51561 ave 51561 max 51561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51561 Ave neighs/atom = 444.491 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 : 689496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689496 -127.22749 -127.22749 13.33386 -0.74238312 1.8079918 38.935972 -127.22749 0 689500 -127.22749 -127.22749 -18.073006 -32.270274 -32.641902 10.693158 -127.22749 0 689600 -127.22752 -127.22752 -0.030069676 -0.073375018 -0.070921584 0.054087575 -127.22752 0 689700 -127.22752 -127.22752 -0.051945974 0.081624862 0.086596184 -0.32405897 -127.22752 0 689800 -127.22752 -127.22752 0.0056305639 0.0065370494 0.011560532 -0.0012058894 -127.22752 0 689845 -127.22752 -127.22752 0.00016665822 -0.00090018752 0.0010651808 0.00033498134 -127.22752 0 Loop time of 0.686705 on 1 procs for 349 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 = -127.227487957 -127.227520814 -127.227520814 Force two-norm initial, final = 0.0823194 1.08819e-05 Force max component initial, final = 0.0803949 2.19946e-06 Final line search alpha, max atom move = 1 2.19946e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56462 | 0.56462 | 0.56462 | 0.0 | 82.22 Neigh | 0.040945 | 0.040945 | 0.040945 | 0.0 | 5.96 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 2.93 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.05 Other | | 0.06056 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51607 ave 51607 max 51607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51607 Ave neighs/atom = 444.888 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 : 689845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689845 -127.23224 -127.23224 -11.028845 4.8356147 1.0260363 -38.948186 -127.23224 0 689900 -127.23228 -127.23228 0.31731202 0.61549865 -0.068573602 0.405011 -127.23228 0 690000 -127.23228 -127.23228 -0.062251888 -0.050414997 -0.1264104 -0.0099302637 -127.23228 0 690100 -127.23228 -127.23228 -0.04501013 -0.057395626 -0.013028439 -0.064606325 -127.23228 0 690200 -127.23228 -127.23228 0.002413152 0.00074010463 0.0058928882 0.00060646311 -127.23228 0 690268 -127.23228 -127.23228 -7.4291298e-05 0.0013536432 -0.00094335016 -0.00063316692 -127.23228 0 Loop time of 1.05163 on 1 procs for 423 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 = -127.232243212 -127.232278091 -127.232278091 Force two-norm initial, final = 0.0830053 3.6547e-06 Force max component initial, final = 0.0804231 2.795e-06 Final line search alpha, max atom move = 1 2.795e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91692 | 0.91692 | 0.91692 | 0.0 | 87.19 Neigh | 0.039614 | 0.039614 | 0.039614 | 0.0 | 3.77 Comm | 0.027233 | 0.027233 | 0.027233 | 0.0 | 2.59 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.05 Other | | 0.06727 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51569 ave 51569 max 51569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51569 Ave neighs/atom = 444.56 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 : 690268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690268 -127.24586 -127.24586 -34.806245 13.046515 -1.7302822 -115.73497 -127.24586 0 690300 -127.24614 -127.24614 13.429948 9.0049048 21.88504 9.3998999 -127.24614 0 690400 -127.24617 -127.24617 0.44609659 0.52539905 0.14692156 0.66596917 -127.24617 0 690500 -127.24617 -127.24617 -0.0065816734 -0.24175536 0.22810859 -0.0060982421 -127.24617 0 690600 -127.24617 -127.24617 -0.13827013 0.010518444 -0.047426433 -0.3779024 -127.24617 0 690700 -127.24617 -127.24617 0.066107953 0.063450121 0.089792308 0.045081431 -127.24617 0 690800 -127.24617 -127.24617 -0.00037493824 -0.00054113754 -0.0012624477 0.00067877053 -127.24617 0 690900 -127.24617 -127.24617 2.173162e-05 -1.0759804e-05 -5.6705387e-05 0.00013266005 -127.24617 0 691000 -127.24617 -127.24617 2.5843945e-08 2.1256391e-06 -1.0348549e-06 -1.0132523e-06 -127.24617 0 691100 -127.24617 -127.24617 9.3002317e-09 3.3132928e-09 1.3925278e-08 1.0662125e-08 -127.24617 0 691164 -127.24617 -127.24617 2.228246e-09 1.5145953e-09 4.7586795e-09 4.1146328e-10 -127.24617 0 Loop time of 2.43081 on 1 procs for 896 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 = -127.245860949 -127.246168107 -127.246168107 Force two-norm initial, final = 0.246069 1.1414e-11 Force max component initial, final = 0.23897 9.82479e-12 Final line search alpha, max atom move = 1 9.82479e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0467 | 2.0467 | 2.0467 | 0.0 | 84.20 Neigh | 0.05572 | 0.05572 | 0.05572 | 0.0 | 2.29 Comm | 0.074417 | 0.074417 | 0.074417 | 0.0 | 3.06 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.013232 | 0.013232 | 0.013232 | 0.0 | 0.54 Other | | 0.2405 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51545 ave 51545 max 51545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51545 Ave neighs/atom = 444.353 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 : 691164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691164 -127.26855 -127.26855 -58.25611 20.123934 -4.5381921 -190.35407 -127.26855 0 691200 -127.26934 -127.26934 1.0218067 -4.790292 0.078777543 7.7769347 -127.26934 0 691300 -127.2694 -127.2694 -0.015716336 -0.0852685 -0.012183429 0.05030292 -127.2694 0 691400 -127.2694 -127.2694 0.284719 0.27642849 0.075893477 0.50183505 -127.2694 0 691500 -127.2694 -127.2694 0.11889944 -0.085350865 0.12256348 0.31948572 -127.2694 0 691600 -127.2694 -127.2694 -0.0091429792 -0.0095891505 -0.0077609558 -0.010078831 -127.2694 0 691700 -127.2694 -127.2694 -0.021744402 -0.0025987642 -0.047101263 -0.01553318 -127.2694 0 691800 -127.2694 -127.2694 -3.3441161e-05 -9.0222875e-05 -6.067857e-05 5.0577961e-05 -127.2694 0 691900 -127.2694 -127.2694 -2.1240873e-07 2.6283001e-06 3.8312896e-07 -3.6486552e-06 -127.2694 0 692000 -127.2694 -127.2694 -4.0892569e-08 -5.1434531e-08 -5.5814456e-08 -1.5428721e-08 -127.2694 0 692074 -127.2694 -127.2694 -1.6134431e-09 -1.5837469e-09 -2.9502023e-10 -2.9615621e-09 -127.2694 0 Loop time of 1.84176 on 1 procs for 910 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 = -127.26855261 -127.269398423 -127.269398423 Force two-norm initial, final = 0.404474 7.38942e-12 Force max component initial, final = 0.393002 6.1144e-12 Final line search alpha, max atom move = 1 6.1144e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4781 | 1.4781 | 1.4781 | 0.0 | 80.25 Neigh | 0.13359 | 0.13359 | 0.13359 | 0.0 | 7.25 Comm | 0.050595 | 0.050595 | 0.050595 | 0.0 | 2.75 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.05 Other | | 0.1785 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51609 ave 51609 max 51609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51609 Ave neighs/atom = 444.905 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 : 692074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692074 -127.30057 -127.30057 -83.951398 21.383922 -8.9122426 -264.32587 -127.30057 0 692100 -127.30205 -127.30205 -10.47796 -18.725347 11.854159 -24.562692 -127.30205 0 692200 -127.30222 -127.30222 -0.22561724 -0.20921433 -0.029587245 -0.43805014 -127.30222 0 692300 -127.30223 -127.30223 -0.024522635 -0.018723947 -0.16855633 0.11371237 -127.30223 0 692400 -127.30223 -127.30223 -0.12112166 -0.10686601 -0.336519 0.080020037 -127.30223 0 692500 -127.30223 -127.30223 0.058892739 0.036907385 -0.030348849 0.17011968 -127.30223 0 692600 -127.30223 -127.30223 0.0002795308 0.0059347285 0.0022667451 -0.0073628812 -127.30223 0 692700 -127.30223 -127.30223 -0.00055468384 -0.00041113852 -0.00043995073 -0.00081296226 -127.30223 0 692800 -127.30223 -127.30223 -1.0961459e-07 -7.7628114e-06 -5.3549292e-06 1.2788897e-05 -127.30223 0 692900 -127.30223 -127.30223 -3.9768642e-10 6.1000781e-10 -2.3032165e-10 -1.5727454e-09 -127.30223 0 693000 -127.30223 -127.30223 -4.3385889e-10 -2.1357159e-09 -6.1384823e-10 1.4479874e-09 -127.30223 0 693030 -127.30223 -127.30223 4.11085e-11 4.3877787e-10 -5.1869459e-10 2.0324222e-10 -127.30223 0 Loop time of 1.62267 on 1 procs for 956 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 = -127.300566846 -127.302226481 -127.302226481 Force two-norm initial, final = 0.560524 1.81985e-12 Force max component initial, final = 0.545628 1.07046e-12 Final line search alpha, max atom move = 1 1.07046e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3279 | 1.3279 | 1.3279 | 0.0 | 81.83 Neigh | 0.082444 | 0.082444 | 0.082444 | 0.0 | 5.08 Comm | 0.062288 | 0.062288 | 0.062288 | 0.0 | 3.84 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.06 Other | | 0.1489 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51641 ave 51641 max 51641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51641 Ave neighs/atom = 445.181 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 : 693030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693030 -127.34226 -127.34226 -105.95452 27.04554 -9.5583374 -335.35077 -127.34226 0 693100 -127.34491 -127.34491 -13.589826 -0.96722245 0.16682146 -39.969077 -127.34491 0 693200 -127.34499 -127.34499 -0.57859042 -0.32496565 -0.89124853 -0.51955708 -127.34499 0 693300 -127.34499 -127.34499 -1.4723064 -1.2607895 -1.6011392 -1.5549904 -127.34499 0 693400 -127.34499 -127.34499 -0.044825363 -0.068325901 -0.033723684 -0.032426505 -127.34499 0 693500 -127.34499 -127.34499 -0.056095554 0.038106372 -0.062382755 -0.14401028 -127.34499 0 693600 -127.34499 -127.34499 -0.033629367 0.010372177 -0.050267938 -0.060992338 -127.34499 0 693700 -127.34499 -127.34499 -0.016758042 0.002444725 0.0065889451 -0.059307797 -127.34499 0 693800 -127.34499 -127.34499 0.0073879635 -0.0014062084 0.0077866646 0.015783434 -127.34499 0 693900 -127.34499 -127.34499 0.0044839512 -0.0031661405 0.020349905 -0.0037319105 -127.34499 0 694000 -127.34499 -127.34499 0.0020961072 0.0020804385 0.0011488342 0.0030590489 -127.34499 0 694100 -127.34499 -127.34499 2.8028976e-05 0.0005247691 -0.00053102684 9.0344669e-05 -127.34499 0 694200 -127.34499 -127.34499 -2.9676203e-06 -2.9397589e-06 -2.9862265e-06 -2.9768755e-06 -127.34499 0 694300 -127.34499 -127.34499 -1.0695129e-08 -1.8526467e-08 -2.2206974e-09 -1.1338223e-08 -127.34499 0 694326 -127.34499 -127.34499 -1.3863664e-09 -1.0342989e-08 1.0672745e-08 -4.4888554e-09 -127.34499 0 Loop time of 2.99663 on 1 procs for 1296 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 = -127.342264289 -127.344993415 -127.344993415 Force two-norm initial, final = 0.711037 3.70878e-11 Force max component initial, final = 0.692067 2.20192e-11 Final line search alpha, max atom move = 1 2.20192e-11 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4207 | 2.4207 | 2.4207 | 0.0 | 80.78 Neigh | 0.10724 | 0.10724 | 0.10724 | 0.0 | 3.58 Comm | 0.1093 | 0.1093 | 0.1093 | 0.0 | 3.65 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.04 Other | | 0.3578 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51633 ave 51633 max 51633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51633 Ave neighs/atom = 445.112 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 : 694326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694326 -127.39398 -127.39398 -129.63076 28.576671 -12.785003 -404.68394 -127.39398 0 694400 -127.39797 -127.39797 -5.8593576 -5.284281 -7.8348949 -4.4588969 -127.39797 0 694500 -127.39804 -127.39804 0.16377575 0.3758765 0.30519613 -0.18974537 -127.39804 0 694600 -127.39804 -127.39804 -0.026057098 0.11747875 -0.1615766 -0.03407344 -127.39804 0 694700 -127.39804 -127.39804 -0.0058734414 -0.04283015 0.09019212 -0.064982295 -127.39804 0 694800 -127.39804 -127.39804 -2.7490732e-06 8.3301968e-05 -7.0879061e-05 -2.0670126e-05 -127.39804 0 694900 -127.39804 -127.39804 -1.9603706e-06 -3.4830318e-06 -4.4212875e-07 -1.9559511e-06 -127.39804 0 695000 -127.39804 -127.39804 2.4784559e-09 1.2984041e-08 -1.3402893e-08 7.8542202e-09 -127.39804 0 695100 -127.39804 -127.39804 -1.0982539e-08 -5.4180162e-08 1.8772345e-08 2.4601985e-09 -127.39804 0 695123 -127.39804 -127.39804 1.5304785e-09 3.1699921e-09 4.3109599e-10 9.9034742e-10 -127.39804 0 Loop time of 1.62383 on 1 procs for 797 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 = -127.393983883 -127.398040683 -127.398040683 Force two-norm initial, final = 0.857492 9.79885e-12 Force max component initial, final = 0.834887 6.53709e-12 Final line search alpha, max atom move = 1 6.53709e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.2508 | 1.2508 | 0.0 | 77.03 Neigh | 0.11285 | 0.11285 | 0.11285 | 0.0 | 6.95 Comm | 0.057874 | 0.057874 | 0.057874 | 0.0 | 3.56 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.05 Other | | 0.2013 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51683 ave 51683 max 51683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51683 Ave neighs/atom = 445.543 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 : 695123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695123 -127.45598 -127.45598 -150.56892 28.687132 -13.338711 -467.05517 -127.45598 0 695200 -127.46131 -127.46131 -5.007665 19.847107 -3.1108847 -31.759218 -127.46131 0 695300 -127.46153 -127.46153 1.7711527 -1.1223552 3.2926993 3.1431141 -127.46153 0 695400 -127.46154 -127.46154 -2.1259968 -0.85891566 -3.4677049 -2.0513697 -127.46154 0 695500 -127.46154 -127.46154 0.34421005 0.23381932 0.44802957 0.35078128 -127.46154 0 695600 -127.46154 -127.46154 0.00024773415 0.0011418186 0.0031974265 -0.0035960427 -127.46154 0 695700 -127.46154 -127.46154 0.00032362759 -0.0015132993 0.00074194666 0.0017422354 -127.46154 0 695800 -127.46154 -127.46154 4.2430101e-05 2.0830083e-05 4.3212589e-05 6.3247631e-05 -127.46154 0 695900 -127.46154 -127.46154 -3.3279301e-08 -4.6391321e-08 -3.8141966e-08 -1.5304617e-08 -127.46154 0 695915 -127.46154 -127.46154 -3.043513e-09 -1.0102031e-08 9.5381882e-08 -9.4410389e-08 -127.46154 0 Loop time of 1.58767 on 1 procs for 792 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.455977642 -127.461539076 -127.461539076 Force two-norm initial, final = 0.989261 2.81702e-10 Force max component initial, final = 0.963194 1.96626e-10 Final line search alpha, max atom move = 1 1.96626e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1297 | 1.1297 | 1.1297 | 0.0 | 71.15 Neigh | 0.22761 | 0.22761 | 0.22761 | 0.0 | 14.34 Comm | 0.050138 | 0.050138 | 0.050138 | 0.0 | 3.16 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.05 Other | | 0.1793 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51731 ave 51731 max 51731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51731 Ave neighs/atom = 445.957 Neighbor list builds = 176 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 : 695915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695915 -127.52804 -127.52804 -172.27157 25.404751 -14.611428 -527.60803 -127.52804 0 696000 -127.53515 -127.53515 3.5831383 1.4490324 6.9183482 2.3820343 -127.53515 0 696100 -127.53526 -127.53526 -2.1319197 0.62250736 -4.7239114 -2.2943551 -127.53526 0 696200 -127.53526 -127.53526 0.089932932 0.15249453 -0.3005033 0.41780757 -127.53526 0 696300 -127.53526 -127.53526 -0.037599945 -0.10157351 0.013246468 -0.024472791 -127.53526 0 696400 -127.53526 -127.53526 -0.011179865 0.00015515117 -0.011884424 -0.021810321 -127.53526 0 696500 -127.53526 -127.53526 -0.026884551 -0.064076589 0.02035433 -0.036931395 -127.53526 0 696600 -127.53526 -127.53526 -0.016116695 -0.036564696 -0.020662654 0.0088772656 -127.53526 0 696700 -127.53526 -127.53526 -0.00016729051 -0.0051787484 0.0029814963 0.0016953805 -127.53526 0 696800 -127.53526 -127.53526 -1.067274e-07 1.3149838e-06 5.4799719e-07 -2.1831632e-06 -127.53526 0 696900 -127.53526 -127.53526 -2.8568827e-09 -1.7282637e-08 1.0162512e-08 -1.4505221e-09 -127.53526 0 696925 -127.53526 -127.53526 -8.5337182e-10 -1.5554376e-09 -9.3293978e-10 -7.1738072e-11 -127.53526 0 Loop time of 1.82453 on 1 procs for 1010 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 = -127.528041652 -127.535262685 -127.535262685 Force two-norm initial, final = 1.11646 2.47949e-11 Force max component initial, final = 1.08759 5.32196e-12 Final line search alpha, max atom move = 1 5.32196e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4672 | 1.4672 | 1.4672 | 0.0 | 80.41 Neigh | 0.1379 | 0.1379 | 0.1379 | 0.0 | 7.56 Comm | 0.069966 | 0.069966 | 0.069966 | 0.0 | 3.83 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.06 Other | | 0.1483 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696925 -127.60924 -127.60924 -187.57487 18.799093 -11.471444 -570.05227 -127.60924 0 697000 -127.61764 -127.61764 14.227254 -18.253987 47.634351 13.301399 -127.61764 0 697100 -127.61786 -127.61786 -0.57471652 -0.43351048 0.092202238 -1.3828413 -127.61786 0 697200 -127.61786 -127.61786 -0.28870084 0.52635262 -1.1832676 -0.20918754 -127.61786 0 697300 -127.61786 -127.61786 -0.041063828 0.049785548 -0.18258622 0.0096091873 -127.61786 0 697400 -127.61786 -127.61786 6.7252606e-05 -2.9827507e-05 -0.00032972857 0.0005613139 -127.61786 0 697500 -127.61786 -127.61786 -1.3256807e-06 2.0497715e-06 -8.9319725e-05 8.3292911e-05 -127.61786 0 697600 -127.61786 -127.61786 -1.7750024e-06 -1.392102e-06 -2.0896511e-06 -1.8432542e-06 -127.61786 0 697700 -127.61786 -127.61786 4.723994e-08 1.2071651e-07 1.5038241e-07 -1.2937911e-07 -127.61786 0 697792 -127.61786 -127.61786 5.8377608e-09 2.5537118e-09 9.0665004e-09 5.8930702e-09 -127.61786 0 Loop time of 2.12439 on 1 procs for 867 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.609241589 -127.617862426 -127.617862426 Force two-norm initial, final = 1.20573 2.32945e-11 Force max component initial, final = 1.17449 1.86712e-11 Final line search alpha, max atom move = 1 1.86712e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6844 | 1.6844 | 1.6844 | 0.0 | 79.29 Neigh | 0.13935 | 0.13935 | 0.13935 | 0.0 | 6.56 Comm | 0.11648 | 0.11648 | 0.11648 | 0.0 | 5.48 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.04 Other | | 0.1831 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 Neighbor list builds = 142 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 : 697792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697792 -127.69668 -127.69668 -196.8922 7.094647 -6.3113431 -591.45991 -127.69668 0 697800 -127.70304 -127.70304 37.534373 -16.283479 -6.5440381 135.43064 -127.70304 0 697900 -127.70612 -127.70612 -6.0621532 -1.3127139 -1.1022551 -15.771491 -127.70612 0 698000 -127.70615 -127.70615 -3.510927 -4.1022779 -2.4651868 -3.9653164 -127.70615 0 698100 -127.70615 -127.70615 -0.044681946 0.27081925 -0.098099032 -0.30676606 -127.70615 0 698200 -127.70615 -127.70615 -0.037600223 0.42027077 -0.37490177 -0.15816967 -127.70615 0 698300 -127.70615 -127.70615 -0.0071319345 -0.0060827652 -0.0015214477 -0.013791591 -127.70615 0 698400 -127.70615 -127.70615 -0.00031749178 0.0001466696 -5.2927142e-05 -0.0010462178 -127.70615 0 698500 -127.70615 -127.70615 0.00073893827 -0.0019338061 0.0019152173 0.0022354036 -127.70615 0 698600 -127.70615 -127.70615 -2.2213084e-09 -1.763566e-09 -1.4185827e-08 9.2854678e-09 -127.70615 0 698700 -127.70615 -127.70615 -4.0031885e-09 -3.0432611e-09 -5.2244975e-09 -3.7418069e-09 -127.70615 0 698800 -127.70615 -127.70615 -2.1309632e-10 4.1737164e-10 -2.4097725e-10 -8.1568336e-10 -127.70615 0 698817 -127.70615 -127.70615 -1.1809903e-09 -2.1532334e-09 -1.5373506e-09 1.476131e-10 -127.70615 0 Loop time of 2.08779 on 1 procs for 1025 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 = -127.696677437 -127.706154981 -127.706154981 Force two-norm initial, final = 1.25052 5.54958e-12 Force max component initial, final = 1.21796 4.43112e-12 Final line search alpha, max atom move = 1 4.43112e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5949 | 1.5949 | 1.5949 | 0.0 | 76.39 Neigh | 0.17079 | 0.17079 | 0.17079 | 0.0 | 8.18 Comm | 0.084874 | 0.084874 | 0.084874 | 0.0 | 4.07 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.05 Other | | 0.2359 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51771 ave 51771 max 51771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51771 Ave neighs/atom = 446.302 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698817 -127.78522 -127.78522 -197.16279 -9.9106518 -2.2597231 -579.31799 -127.78522 0 698900 -127.79424 -127.79424 -6.5422479 -15.097373 -8.1235834 3.594213 -127.79424 0 699000 -127.79441 -127.79441 11.025599 10.872697 18.839084 3.3650162 -127.79441 0 699100 -127.79442 -127.79442 -0.411252 -0.20759361 -0.74574545 -0.28041693 -127.79442 0 699200 -127.79442 -127.79442 -0.23939975 -0.87848149 -0.32440125 0.4846835 -127.79442 0 699300 -127.79442 -127.79442 0.12262832 0.21952739 0.4547801 -0.30642251 -127.79442 0 699400 -127.79442 -127.79442 0.055764827 -0.19939187 0.1352624 0.23142394 -127.79442 0 699500 -127.79442 -127.79442 0.0061968122 -0.020879099 0.056729916 -0.01726038 -127.79442 0 699558 -127.79442 -127.79442 -0.00094097657 -0.0007572878 0.002436589 -0.0045022309 -127.79442 0 Loop time of 2.50926 on 1 procs for 741 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 = -127.785223973 -127.794417324 -127.794417324 Force two-norm initial, final = 1.22498 3.21939e-05 Force max component initial, final = 1.19231 9.26689e-06 Final line search alpha, max atom move = 1 9.26689e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.869 | 1.869 | 1.869 | 0.0 | 74.48 Neigh | 0.26666 | 0.26666 | 0.26666 | 0.0 | 10.63 Comm | 0.13774 | 0.13774 | 0.13774 | 0.0 | 5.49 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.03 Other | | 0.2349 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 Neighbor list builds = 152 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699558 -127.86626 -127.86626 -177.9679 -33.100652 14.297928 -515.10098 -127.86626 0 699600 -127.87299 -127.87299 42.001783 101.12297 84.823913 -59.941536 -127.87299 0 699700 -127.87348 -127.87348 0.42102386 0.70915391 0.45224103 0.10167663 -127.87348 0 699800 -127.87349 -127.87349 -1.4720772 -0.9728396 -2.1931508 -1.2502411 -127.87349 0 699900 -127.87349 -127.87349 0.084173432 0.26031979 -0.38474541 0.37694592 -127.87349 0 700000 -127.87349 -127.87349 0.0020506305 -0.01053526 -0.0010780841 0.017765236 -127.87349 0 700082 -127.87349 -127.87349 0.0054589896 0.015684516 -0.0023647419 0.0030571949 -127.87349 0 Loop time of 1.56699 on 1 procs for 524 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 = -127.866255449 -127.873492329 -127.873492329 Force two-norm initial, final = 1.09153 3.33706e-05 Force max component initial, final = 1.0596 3.22468e-05 Final line search alpha, max atom move = 1 3.22468e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 69.71 Neigh | 0.26681 | 0.26681 | 0.26681 | 0.0 | 17.03 Comm | 0.037888 | 0.037888 | 0.037888 | 0.0 | 2.42 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.04 Other | | 0.1693 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 130 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700082 -127.92791 -127.92791 -132.50193 -56.252 35.129952 -376.38373 -127.92791 0 700100 -127.93111 -127.93111 -8.9109256 -16.498151 8.6270374 -18.861663 -127.93111 0 700200 -127.93174 -127.93174 -6.6511273 -10.086316 -2.6093064 -7.2577594 -127.93174 0 700300 -127.93179 -127.93179 -0.46591717 0.50101289 -0.56229733 -1.3364671 -127.93179 0 700400 -127.93179 -127.93179 -0.0031412731 0.74833038 -0.33363275 -0.42412144 -127.93179 0 700500 -127.93179 -127.93179 0.075277074 -0.094727983 -0.013325555 0.33388476 -127.93179 0 700600 -127.93179 -127.93179 -0.0039041958 -0.018218388 0.0082740737 -0.0017682731 -127.93179 0 700700 -127.93179 -127.93179 -0.0018507645 0.024832825 -0.036396252 0.0060111334 -127.93179 0 700800 -127.93179 -127.93179 0.00027696226 0.00042102034 0.00027329132 0.00013657513 -127.93179 0 700900 -127.93179 -127.93179 3.1448605e-06 1.2302946e-06 6.7457914e-06 1.4584956e-06 -127.93179 0 701000 -127.93179 -127.93179 -2.6321171e-08 -2.1520028e-08 -4.300441e-08 -1.4439075e-08 -127.93179 0 701079 -127.93179 -127.93179 6.4806302e-10 1.2775652e-09 3.3747599e-10 3.2914792e-10 -127.93179 0 Loop time of 3.2978 on 1 procs for 997 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 = -127.927912408 -127.931791041 -127.931791041 Force two-norm initial, final = 0.807957 3.33574e-12 Force max component initial, final = 0.773906 2.62598e-12 Final line search alpha, max atom move = 1 2.62598e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6055 | 2.6055 | 2.6055 | 0.0 | 79.01 Neigh | 0.22023 | 0.22023 | 0.22023 | 0.0 | 6.68 Comm | 0.13232 | 0.13232 | 0.13232 | 0.0 | 4.01 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.03 Other | | 0.3384 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701079 -127.95846 -127.95846 -63.003147 -75.708429 63.294823 -176.59584 -127.95846 0 701100 -127.9592 -127.9592 0.45756875 -5.3497321 2.2213677 4.5010707 -127.9592 0 701200 -127.95931 -127.95931 0.49292253 0.47267976 0.51074809 0.49533976 -127.95931 0 701300 -127.95931 -127.95931 -0.24199592 -0.53703993 0.12207659 -0.31102442 -127.95931 0 701400 -127.95931 -127.95931 0.10610155 0.098423737 0.10497503 0.11490588 -127.95931 0 701500 -127.95931 -127.95931 0.0039868258 -0.0082326073 0.051267379 -0.031074294 -127.95931 0 701600 -127.95931 -127.95931 8.3762874e-05 -0.0008016061 0.00025652021 0.00079637452 -127.95931 0 701700 -127.95931 -127.95931 -3.8738869e-06 -1.5386105e-06 -2.1400199e-05 1.1317149e-05 -127.95931 0 701800 -127.95931 -127.95931 6.9150643e-09 6.5161145e-08 -7.339523e-08 2.8979278e-08 -127.95931 0 701900 -127.95931 -127.95931 2.0769229e-09 1.2678928e-08 -1.4338233e-09 -5.0143365e-09 -127.95931 0 701936 -127.95931 -127.95931 -1.025889e-08 -4.140797e-09 -1.0355894e-08 -1.627998e-08 -127.95931 0 Loop time of 2.88222 on 1 procs for 857 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.958456838 -127.959311535 -127.959311535 Force two-norm initial, final = 0.425498 4.0689e-11 Force max component initial, final = 0.362996 3.34649e-11 Final line search alpha, max atom move = 1 3.34649e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2971 | 2.2971 | 2.2971 | 0.0 | 79.70 Neigh | 0.21968 | 0.21968 | 0.21968 | 0.0 | 7.62 Comm | 0.086812 | 0.086812 | 0.086812 | 0.0 | 3.01 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.03 Other | | 0.2775 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51938 ave 51938 max 51938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51938 Ave neighs/atom = 447.741 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 : 701936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701936 -127.95319 -127.95319 11.81924 -94.800297 85.079689 45.178328 -127.95319 0 702000 -127.95326 -127.95326 0.032471013 -0.4371482 0.55832906 -0.023767811 -127.95326 0 702100 -127.95327 -127.95327 -0.06105196 0.19354665 -0.45977721 0.083074676 -127.95327 0 702200 -127.95327 -127.95327 0.11797868 0.04167264 0.06719961 0.2450638 -127.95327 0 702300 -127.95327 -127.95327 -0.0027528379 -0.19443064 0.050374032 0.1357981 -127.95327 0 702400 -127.95327 -127.95327 0.00011622223 -0.0012396923 0.0035978277 -0.0020094688 -127.95327 0 702500 -127.95327 -127.95327 4.9085092e-06 2.0613447e-05 1.2126897e-05 -1.8014816e-05 -127.95327 0 702600 -127.95327 -127.95327 -7.7636058e-08 -8.5457163e-08 -5.415105e-09 -1.4203591e-07 -127.95327 0 702700 -127.95327 -127.95327 4.8819833e-09 -9.7177182e-09 1.4002907e-09 2.2963377e-08 -127.95327 0 702740 -127.95327 -127.95327 4.5942415e-10 1.2471709e-09 2.0649275e-09 -1.933826e-09 -127.95327 0 Loop time of 2.33964 on 1 procs for 804 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 = -127.953185559 -127.953265111 -127.953265111 Force two-norm initial, final = 0.27872 7.01438e-12 Force max component initial, final = 0.194836 4.24343e-12 Final line search alpha, max atom move = 1 4.24343e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9551 | 1.9551 | 1.9551 | 0.0 | 83.56 Neigh | 0.1023 | 0.1023 | 0.1023 | 0.0 | 4.37 Comm | 0.075431 | 0.075431 | 0.075431 | 0.0 | 3.22 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.03 Other | | 0.2059 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51875 ave 51875 max 51875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51875 Ave neighs/atom = 447.198 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 : 702740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702740 -127.91801 -127.91801 80.537568 -101.94642 102.29341 241.26572 -127.91801 0 702800 -127.91942 -127.91942 2.4970006 -2.0344924 4.8716821 4.6538119 -127.91942 0 702900 -127.91947 -127.91947 -0.49744864 1.085829 -1.4916318 -1.0865431 -127.91947 0 703000 -127.91947 -127.91947 0.14080904 -0.16410107 0.32790081 0.25862737 -127.91947 0 703100 -127.91947 -127.91947 -0.0038798585 -0.021079397 -0.030937191 0.040377012 -127.91947 0 703200 -127.91947 -127.91947 -0.0037287023 -0.014539265 0.020476207 -0.017123049 -127.91947 0 703241 -127.91947 -127.91947 0.00055477699 -3.9052674e-06 0.0010958457 0.00057239054 -127.91947 0 Loop time of 1.72119 on 1 procs for 501 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.918011635 -127.91947354 -127.91947354 Force two-norm initial, final = 0.590839 6.21796e-06 Force max component initial, final = 0.495868 2.25234e-06 Final line search alpha, max atom move = 1 2.25234e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2528 | 1.2528 | 1.2528 | 0.0 | 72.79 Neigh | 0.25836 | 0.25836 | 0.25836 | 0.0 | 15.01 Comm | 0.06557 | 0.06557 | 0.06557 | 0.0 | 3.81 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.03 Other | | 0.1439 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51819 ave 51819 max 51819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51819 Ave neighs/atom = 446.716 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 : 703241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703241 -127.86547 -127.86547 131.9573 -93.377879 108.04721 381.20258 -127.86547 0 703300 -127.86871 -127.86871 -13.169678 -6.9745322 -19.859231 -12.675272 -127.86871 0 703400 -127.86878 -127.86878 -0.13218077 -0.094153016 -0.23081156 -0.071577746 -127.86878 0 703500 -127.86878 -127.86878 -0.56549496 -1.0477803 -1.0333681 0.38466343 -127.86878 0 703600 -127.86878 -127.86878 0.0098421792 -0.020363247 0.073545638 -0.023655854 -127.86878 0 703700 -127.86878 -127.86878 -0.029000669 -0.13632055 0.0081996488 0.041118898 -127.86878 0 703800 -127.86878 -127.86878 -0.00093198503 0.0023798267 -0.0015796784 -0.0035961035 -127.86878 0 703900 -127.86878 -127.86878 -0.0001343471 -0.00017913699 -8.5144117e-05 -0.00013876021 -127.86878 0 704000 -127.86878 -127.86878 7.0201711e-09 -1.9894648e-07 3.6799693e-07 -1.4798994e-07 -127.86878 0 704099 -127.86878 -127.86878 1.7529719e-08 3.4099728e-08 1.0394024e-09 1.7450025e-08 -127.86878 0 Loop time of 3.00761 on 1 procs for 858 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.86546591 -127.868783354 -127.868783354 Force two-norm initial, final = 0.857681 7.91188e-11 Force max component initial, final = 0.78361 7.01284e-11 Final line search alpha, max atom move = 1 7.01284e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4241 | 2.4241 | 2.4241 | 0.0 | 80.60 Neigh | 0.19573 | 0.19573 | 0.19573 | 0.0 | 6.51 Comm | 0.065595 | 0.065595 | 0.065595 | 0.0 | 2.18 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.03 Other | | 0.3211 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 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 : 704099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704099 -127.80745 -127.80745 147.13514 -90.137509 102.21133 429.33159 -127.80745 0 704100 -127.80768 -127.80768 -95.216893 -138.51267 -81.945699 -65.192311 -127.80768 0 704200 -127.81161 -127.81161 11.866079 23.847418 13.431634 -1.680814 -127.81161 0 704300 -127.81164 -127.81164 -0.77086105 -1.6905753 -0.45974858 -0.16225923 -127.81164 0 704400 -127.81164 -127.81164 -0.063030905 -0.0028890043 -0.04231896 -0.14388475 -127.81164 0 704500 -127.81164 -127.81164 -0.20577594 -0.18698377 -0.19858761 -0.23175643 -127.81164 0 704600 -127.81164 -127.81164 -0.00059553178 -0.00034146432 -0.0006902419 -0.00075488912 -127.81164 0 704670 -127.81164 -127.81164 -9.9888559e-05 -1.6589411e-05 -0.00016156668 -0.00012150959 -127.81164 0 Loop time of 1.56422 on 1 procs for 571 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.807452607 -127.811643895 -127.811643895 Force two-norm initial, final = 0.950558 4.24738e-07 Force max component initial, final = 0.882789 3.32287e-07 Final line search alpha, max atom move = 1 3.32287e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1497 | 1.1497 | 1.1497 | 0.0 | 73.50 Neigh | 0.20145 | 0.20145 | 0.20145 | 0.0 | 12.88 Comm | 0.075936 | 0.075936 | 0.075936 | 0.0 | 4.85 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.04 Other | | 0.1364 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51819 ave 51819 max 51819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51819 Ave neighs/atom = 446.716 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 : 704670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704670 -127.75166 -127.75166 147.62047 -75.682099 90.650124 427.89338 -127.75166 0 704700 -127.75539 -127.75539 -8.0915979 15.430729 -18.263736 -21.441787 -127.75539 0 704800 -127.75574 -127.75574 -20.265637 -10.435483 -19.389814 -30.971615 -127.75574 0 704900 -127.75575 -127.75575 0.87323942 1.7441048 -0.15520685 1.0308203 -127.75575 0 705000 -127.75575 -127.75575 -0.36792378 -0.41068111 -0.041093587 -0.65199664 -127.75575 0 705100 -127.75575 -127.75575 0.044757346 0.01663469 0.076168967 0.041468381 -127.75575 0 705200 -127.75575 -127.75575 -0.0011092864 0.0060940314 -0.011368843 0.0019469527 -127.75575 0 705300 -127.75575 -127.75575 0.0039109032 -0.0013509266 0.009556171 0.0035274653 -127.75575 0 705400 -127.75575 -127.75575 7.2592811e-05 0.00056668881 -0.00083073394 0.00048182357 -127.75575 0 705500 -127.75575 -127.75575 3.7824332e-05 4.8168684e-05 3.843656e-05 2.6867751e-05 -127.75575 0 705544 -127.75575 -127.75575 4.0057404e-06 6.7546102e-06 1.1297601e-06 4.132851e-06 -127.75575 0 Loop time of 2.87573 on 1 procs for 874 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 = -127.751659883 -127.755753235 -127.755753235 Force two-norm initial, final = 0.936911 1.68498e-08 Force max component initial, final = 0.880108 1.38993e-08 Final line search alpha, max atom move = 1 1.38993e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.303 | 2.303 | 2.303 | 0.0 | 80.09 Neigh | 0.26928 | 0.26928 | 0.26928 | 0.0 | 9.36 Comm | 0.049657 | 0.049657 | 0.049657 | 0.0 | 1.73 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.03 Other | | 0.2527 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 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 : 705544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705544 -127.70252 -127.70252 129.6038 -65.348622 75.826952 378.33306 -127.70252 0 705600 -127.70567 -127.70567 15.3052 -0.14453576 19.39307 26.667067 -127.70567 0 705700 -127.70578 -127.70578 3.3482337 0.21765537 5.3235839 4.5034618 -127.70578 0 705800 -127.70578 -127.70578 -1.1483092 -0.64746424 -1.3450009 -1.4524626 -127.70578 0 705900 -127.70578 -127.70578 0.068688813 0.29254597 0.18817948 -0.274659 -127.70578 0 706000 -127.70578 -127.70578 -0.019452392 -0.024513802 -0.036184836 0.002341462 -127.70578 0 706100 -127.70578 -127.70578 -0.0010706168 -0.0031803933 -0.0035332693 0.0035018123 -127.70578 0 706200 -127.70578 -127.70578 0.0030578404 -0.0071615969 0.0061044506 0.010230667 -127.70578 0 706300 -127.70578 -127.70578 1.7184418e-06 -6.5581137e-06 1.0310537e-05 1.4029019e-06 -127.70578 0 706400 -127.70578 -127.70578 4.9974467e-09 -2.260835e-08 6.5058599e-10 3.6950104e-08 -127.70578 0 706424 -127.70578 -127.70578 1.0155416e-08 9.159723e-09 1.1831414e-08 9.4751113e-09 -127.70578 0 Loop time of 3.84066 on 1 procs for 880 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.702523905 -127.705784772 -127.705784772 Force two-norm initial, final = 0.826721 5.76527e-11 Force max component initial, final = 0.778425 2.43493e-11 Final line search alpha, max atom move = 1 2.43493e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.094 | 3.094 | 3.094 | 0.0 | 80.56 Neigh | 0.29578 | 0.29578 | 0.29578 | 0.0 | 7.70 Comm | 0.1332 | 0.1332 | 0.1332 | 0.0 | 3.47 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.03 Other | | 0.3164 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51780 ave 51780 max 51780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51780 Ave neighs/atom = 446.379 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 : 706424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706424 -127.66211 -127.66211 106.1788 -52.042092 58.351777 312.22672 -127.66211 0 706500 -127.66431 -127.66431 -1.0892201 1.4571206 1.1804714 -5.9052523 -127.66431 0 706600 -127.66435 -127.66435 0.56431913 0.92271491 0.26734565 0.50289682 -127.66435 0 706700 -127.66435 -127.66435 0.013041947 0.069120359 0.049345166 -0.079339683 -127.66435 0 706800 -127.66435 -127.66435 0.039041997 0.064388778 0.020094991 0.032642221 -127.66435 0 706900 -127.66435 -127.66435 -8.7986827e-07 -1.2755111e-06 -1.1481614e-06 -2.1593235e-07 -127.66435 0 706992 -127.66435 -127.66435 -1.2628318e-08 -1.1546246e-08 -1.1452679e-08 -1.4886029e-08 -127.66435 0 Loop time of 1.99832 on 1 procs for 568 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.662107322 -127.664349009 -127.664349009 Force two-norm initial, final = 0.680217 5.39275e-11 Force max component initial, final = 0.642601 3.06366e-11 Final line search alpha, max atom move = 1 3.06366e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5818 | 1.5818 | 1.5818 | 0.0 | 79.16 Neigh | 0.14446 | 0.14446 | 0.14446 | 0.0 | 7.23 Comm | 0.091147 | 0.091147 | 0.091147 | 0.0 | 4.56 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.03 Other | | 0.1801 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 446.655 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 : 706992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706992 -127.63149 -127.63149 82.563565 -38.505999 44.558913 241.63778 -127.63149 0 707000 -127.63236 -127.63236 -9.7602591 11.740891 -24.276999 -16.744669 -127.63236 0 707100 -127.6328 -127.6328 2.8822112 5.5280525 -4.1440794 7.2626606 -127.6328 0 707200 -127.63281 -127.63281 0.048998127 -0.14344383 -0.2683687 0.55880691 -127.63281 0 707300 -127.63281 -127.63281 -0.54366829 -0.3550608 -0.19575108 -1.080193 -127.63281 0 707400 -127.63281 -127.63281 -0.03461134 -0.031926668 -0.037725426 -0.034181928 -127.63281 0 707500 -127.63281 -127.63281 -0.0069377722 0.013942515 0.00090987243 -0.035665704 -127.63281 0 707600 -127.63281 -127.63281 -6.3840212e-05 5.50624e-06 1.1402404e-05 -0.00020842928 -127.63281 0 707700 -127.63281 -127.63281 5.3516234e-06 -0.0003621554 0.00038395392 -5.7436419e-06 -127.63281 0 707800 -127.63281 -127.63281 -1.0612896e-08 -8.6567694e-09 -1.8854533e-08 -4.3273871e-09 -127.63281 0 707900 -127.63281 -127.63281 4.5836283e-09 3.7857187e-09 9.1681914e-09 7.9697479e-10 -127.63281 0 707901 -127.63281 -127.63281 -3.5645596e-10 -1.1038792e-09 8.4180434e-11 -4.9669128e-11 -127.63281 0 Loop time of 2.92759 on 1 procs for 909 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.63148502 -127.63280738 -127.63280738 Force two-norm initial, final = 0.525247 4.10651e-12 Force max component initial, final = 0.497444 2.27301e-12 Final line search alpha, max atom move = 1 2.27301e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3874 | 2.3874 | 2.3874 | 0.0 | 81.55 Neigh | 0.11069 | 0.11069 | 0.11069 | 0.0 | 3.78 Comm | 0.060849 | 0.060849 | 0.060849 | 0.0 | 2.08 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.03 Other | | 0.3675 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707901 -127.61114 -127.61114 54.403711 -28.007828 29.568331 161.65063 -127.61114 0 708000 -127.61172 -127.61172 -0.59558573 0.55948945 -1.7717283 -0.57451836 -127.61172 0 708100 -127.61173 -127.61173 0.19503624 0.63272899 -0.02465426 -0.022966028 -127.61173 0 708200 -127.61173 -127.61173 -0.33850405 0.050792175 -0.63548629 -0.43081804 -127.61173 0 708300 -127.61173 -127.61173 -0.0010197443 -0.0015610748 -0.00073841402 -0.00075974411 -127.61173 0 708400 -127.61173 -127.61173 0.0004815216 -0.00020427726 0.00093058924 0.00071825283 -127.61173 0 708500 -127.61173 -127.61173 -3.1727498e-07 -1.5566858e-05 2.0872343e-05 -6.2573101e-06 -127.61173 0 708600 -127.61173 -127.61173 3.1035162e-08 1.7464011e-07 1.546956e-07 -2.3623022e-07 -127.61173 0 708700 -127.61173 -127.61173 1.9117351e-08 -5.7163215e-09 4.2969884e-08 2.009849e-08 -127.61173 0 708800 -127.61173 -127.61173 -4.069486e-09 -1.7033163e-09 -5.6006333e-09 -4.9045085e-09 -127.61173 0 708806 -127.61173 -127.61173 -2.095373e-10 -9.5520179e-11 3.1599791e-11 -5.6469152e-10 -127.61173 0 Loop time of 2.62422 on 1 procs for 905 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 = -127.611135192 -127.611729826 -127.611729826 Force two-norm initial, final = 0.351916 2.1499e-12 Force max component initial, final = 0.332845 1.16271e-12 Final line search alpha, max atom move = 1 1.16271e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1277 | 2.1277 | 2.1277 | 0.0 | 81.08 Neigh | 0.083431 | 0.083431 | 0.083431 | 0.0 | 3.18 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 4.36 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.04 Other | | 0.2974 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 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 : 708806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708806 -127.60122 -127.60122 27.417065 -11.795893 14.028337 80.018751 -127.60122 0 708900 -127.60137 -127.60137 0.38357209 2.2664577 -1.5107873 0.39504587 -127.60137 0 709000 -127.60137 -127.60137 -0.031149132 -0.023555976 -0.029782379 -0.040109042 -127.60137 0 709100 -127.60137 -127.60137 0.0041103125 0.0075432577 -0.0014565445 0.0062442242 -127.60137 0 709200 -127.60137 -127.60137 5.6547821e-06 -1.2239356e-06 1.4102908e-05 4.0853741e-06 -127.60137 0 709300 -127.60137 -127.60137 -3.7707035e-09 -1.8016998e-09 -6.3970614e-09 -3.1133493e-09 -127.60137 0 Loop time of 1.69468 on 1 procs for 494 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.601224839 -127.601371776 -127.601371776 Force two-norm initial, final = 0.173301 1.58858e-11 Force max component initial, final = 0.164783 1.31743e-11 Final line search alpha, max atom move = 1 1.31743e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3193 | 1.3193 | 1.3193 | 0.0 | 77.85 Neigh | 0.077908 | 0.077908 | 0.077908 | 0.0 | 4.60 Comm | 0.054636 | 0.054636 | 0.054636 | 0.0 | 3.22 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.03 Other | | 0.2422 | | | 14.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51810 ave 51810 max 51810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51810 Ave neighs/atom = 446.638 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709300 -127.60172 -127.60172 -0.67439993 0.29669084 -0.31143452 -2.0084561 -127.60172 0 709400 -127.60172 -127.60172 -0.040795065 -0.028729628 -0.024251589 -0.069403979 -127.60172 0 709500 -127.60172 -127.60172 -0.032185285 -0.027315602 -0.049645846 -0.019594407 -127.60172 0 709600 -127.60172 -127.60172 -0.0096021587 -0.013059807 -0.018710821 0.0029641516 -127.60172 0 709700 -127.60172 -127.60172 7.3851004e-05 -0.0028025852 0.0026068463 0.00041729193 -127.60172 0 709729 -127.60172 -127.60172 5.7983603e-06 1.3862278e-06 -2.9569813e-07 1.6304551e-05 -127.60172 0 Loop time of 1.35699 on 1 procs for 429 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 = -127.601719859 -127.601719938 -127.601719938 Force two-norm initial, final = 0.00431088 1.30679e-07 Force max component initial, final = 0.00413631 3.35784e-08 Final line search alpha, max atom move = 1 3.35784e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1288 | 1.1288 | 1.1288 | 0.0 | 83.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05217 | 0.05217 | 0.05217 | 0.0 | 3.84 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.02429 | 0.02429 | 0.02429 | 0.0 | 1.79 Other | | 0.1517 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51781 ave 51781 max 51781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51781 Ave neighs/atom = 446.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709729 -127.61266 -127.61266 -28.605581 12.418135 -14.710833 -83.524044 -127.61266 0 709800 -127.61281 -127.61281 1.0090833 7.0713647 -1.4031086 -2.6410061 -127.61281 0 709900 -127.61282 -127.61282 -0.20550759 0.046607776 -0.32522554 -0.33790499 -127.61282 0 710000 -127.61282 -127.61282 -0.21312469 -0.13827239 -0.34187502 -0.15922667 -127.61282 0 710100 -127.61282 -127.61282 0.0035698887 0.0051266825 0.0048440073 0.00073897614 -127.61282 0 710200 -127.61282 -127.61282 0.00018077176 0.0004137086 0.00013680057 -8.1938793e-06 -127.61282 0 710300 -127.61282 -127.61282 -1.1039598e-06 -2.79789e-06 -3.0165407e-07 -2.123355e-07 -127.61282 0 710400 -127.61282 -127.61282 1.6898525e-08 7.8462204e-08 5.2887513e-08 -8.0654143e-08 -127.61282 0 710500 -127.61282 -127.61282 -1.2890445e-08 9.3866037e-09 -4.6928794e-08 -1.1291463e-09 -127.61282 0 710600 -127.61282 -127.61282 2.9372384e-09 1.1953149e-09 1.0798601e-09 6.5365401e-09 -127.61282 0 710647 -127.61282 -127.61282 -7.6718181e-09 -1.002518e-08 -1.284228e-08 -1.4799504e-10 -127.61282 0 Loop time of 2.9078 on 1 procs for 918 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.612657082 -127.612816932 -127.612816932 Force two-norm initial, final = 0.180734 3.37746e-11 Force max component initial, final = 0.172013 2.64462e-11 Final line search alpha, max atom move = 1 2.64462e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4314 | 2.4314 | 2.4314 | 0.0 | 83.62 Neigh | 0.10223 | 0.10223 | 0.10223 | 0.0 | 3.52 Comm | 0.063639 | 0.063639 | 0.063639 | 0.0 | 2.19 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.03 Other | | 0.3093 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51805 ave 51805 max 51805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51805 Ave neighs/atom = 446.595 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710647 -127.63399 -127.63399 -50.478918 29.125007 -25.833571 -154.72819 -127.63399 0 710700 -127.63456 -127.63456 -6.7265985 -8.4619692 -4.5492536 -7.1685727 -127.63456 0 710800 -127.63458 -127.63458 1.222378 1.9720234 -0.31938835 2.014499 -127.63458 0 710900 -127.63458 -127.63458 0.049232762 0.15723791 -0.077073004 0.067533376 -127.63458 0 711000 -127.63458 -127.63458 -0.0007658392 0.014387 -0.0233283 0.006643782 -127.63458 0 711100 -127.63458 -127.63458 6.6142595e-06 6.3492992e-06 6.1535063e-06 7.339973e-06 -127.63458 0 711200 -127.63458 -127.63458 3.3027341e-07 3.3049233e-07 3.4828426e-07 3.1204362e-07 -127.63458 0 711260 -127.63458 -127.63458 7.0818944e-09 -2.6159253e-09 1.4654835e-08 9.2067732e-09 -127.63458 0 Loop time of 2.42488 on 1 procs for 613 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 = -127.63398609 -127.634581573 -127.634581573 Force two-norm initial, final = 0.337 4.11452e-11 Force max component initial, final = 0.318631 3.01751e-11 Final line search alpha, max atom move = 1 3.01751e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9192 | 1.9192 | 1.9192 | 0.0 | 79.15 Neigh | 0.19288 | 0.19288 | 0.19288 | 0.0 | 7.95 Comm | 0.079345 | 0.079345 | 0.079345 | 0.0 | 3.27 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.03 Other | | 0.2325 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711260 -127.66554 -127.66554 -74.378181 36.203863 -37.538721 -221.79968 -127.66554 0 711300 -127.66675 -127.66675 5.387208 19.090555 5.5615087 -8.4904401 -127.66675 0 711400 -127.66681 -127.66681 0.44307607 0.26552222 0.6582091 0.40549689 -127.66681 0 711500 -127.66682 -127.66682 -0.0095274287 -0.023733598 -0.017155232 0.012306544 -127.66682 0 711600 -127.66682 -127.66682 0.016850147 -0.00072172046 0.012849625 0.038422536 -127.66682 0 711700 -127.66682 -127.66682 7.6497597e-05 0.00027384374 5.811673e-05 -0.00010246767 -127.66682 0 711800 -127.66682 -127.66682 7.8790985e-05 7.6509784e-05 8.7575361e-05 7.2287809e-05 -127.66682 0 711900 -127.66682 -127.66682 1.504664e-06 2.3026382e-06 2.7897859e-06 -5.784321e-07 -127.66682 0 712000 -127.66682 -127.66682 7.7249955e-09 7.4833019e-08 -7.6122486e-08 2.4464454e-08 -127.66682 0 712100 -127.66682 -127.66682 1.153648e-08 8.3535512e-09 1.3415724e-08 1.2840165e-08 -127.66682 0 712119 -127.66682 -127.66682 1.0556314e-08 1.0634542e-08 4.8419614e-09 1.6192439e-08 -127.66682 0 Loop time of 3.36327 on 1 procs for 859 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.665543621 -127.66681544 -127.66681544 Force two-norm initial, final = 0.481719 4.16569e-11 Force max component initial, final = 0.456691 3.33412e-11 Final line search alpha, max atom move = 1 3.33412e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6588 | 2.6588 | 2.6588 | 0.0 | 79.05 Neigh | 0.25068 | 0.25068 | 0.25068 | 0.0 | 7.45 Comm | 0.05737 | 0.05737 | 0.05737 | 0.0 | 1.71 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.021125 | 0.021125 | 0.021125 | 0.0 | 0.63 Other | | 0.3751 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51852 ave 51852 max 51852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51852 Ave neighs/atom = 447 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 : 712119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712119 -127.70669 -127.70669 -98.76906 47.941401 -54.176553 -290.07203 -127.70669 0 712200 -127.70881 -127.70881 -1.2474617 3.5874308 -3.1905979 -4.1392181 -127.70881 0 712300 -127.70884 -127.70884 0.076639007 -0.033818327 0.16697433 0.096761018 -127.70884 0 712400 -127.70884 -127.70884 -0.039688312 -0.13847732 0.24257544 -0.22316306 -127.70884 0 712500 -127.70884 -127.70884 0.36618656 0.59344232 0.20175392 0.30336345 -127.70884 0 712600 -127.70884 -127.70884 -0.0025406623 0.01006526 0.069245905 -0.086933152 -127.70884 0 712700 -127.70884 -127.70884 0.016302374 -0.06992192 0.17325734 -0.054428294 -127.70884 0 712800 -127.70884 -127.70884 -0.0068855108 -0.017305337 -0.0088378772 0.0054866816 -127.70884 0 712900 -127.70884 -127.70884 -0.0023028639 -0.00057261587 -0.0022892179 -0.0040467579 -127.70884 0 713000 -127.70884 -127.70884 1.8390739e-05 2.1601868e-05 1.855041e-05 1.5019938e-05 -127.70884 0 713100 -127.70884 -127.70884 -7.4190286e-09 6.776104e-09 2.3493431e-08 -5.2526621e-08 -127.70884 0 713189 -127.70884 -127.70884 -2.6789731e-10 2.646744e-09 6.8801863e-11 -3.5192378e-09 -127.70884 0 Loop time of 4.21532 on 1 procs for 1070 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.706691463 -127.708843457 -127.708843457 Force two-norm initial, final = 0.631318 1.50368e-11 Force max component initial, final = 0.597149 7.24496e-12 Final line search alpha, max atom move = 1 7.24496e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4585 | 3.4585 | 3.4585 | 0.0 | 82.05 Neigh | 0.25594 | 0.25594 | 0.25594 | 0.0 | 6.07 Comm | 0.18286 | 0.18286 | 0.18286 | 0.0 | 4.34 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.03 Other | | 0.3165 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 Neighbor list builds = 105 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 : 713189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713189 -127.75624 -127.75624 -118.176 57.219459 -67.558722 -344.18875 -127.75624 0 713200 -127.75868 -127.75868 113.89223 154.6648 176.26121 10.750667 -127.75868 0 713300 -127.75926 -127.75926 1.7982998 8.9838922 7.8513487 -11.440342 -127.75926 0 713400 -127.7593 -127.7593 0.071336961 -0.20438909 0.3216614 0.096738578 -127.7593 0 713500 -127.7593 -127.7593 -0.74254094 -1.3909882 -0.14774069 -0.68889395 -127.7593 0 713600 -127.7593 -127.7593 0.0068666596 -0.056924865 0.031144885 0.046379958 -127.7593 0 713700 -127.7593 -127.7593 0.0001844344 0.00049474666 0.010501943 -0.010443386 -127.7593 0 713800 -127.7593 -127.7593 0.0087792187 0.01046965 0.01384041 0.0020275971 -127.7593 0 713900 -127.7593 -127.7593 0.00054903136 -6.507451e-05 0.00092419373 0.00078797486 -127.7593 0 714000 -127.7593 -127.7593 8.2899842e-07 2.1506467e-07 -4.7483856e-06 7.0203162e-06 -127.7593 0 714063 -127.7593 -127.7593 -5.747539e-08 -3.1920728e-07 -3.9420646e-07 5.4098756e-07 -127.7593 0 Loop time of 3.21 on 1 procs for 874 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.756240976 -127.759299778 -127.759299778 Force two-norm initial, final = 0.750239 2.16093e-09 Force max component initial, final = 0.708377 1.11345e-09 Final line search alpha, max atom move = 1 1.11345e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4576 | 2.4576 | 2.4576 | 0.0 | 76.56 Neigh | 0.34954 | 0.34954 | 0.34954 | 0.0 | 10.89 Comm | 0.093206 | 0.093206 | 0.093206 | 0.0 | 2.90 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.03 Other | | 0.3085 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 133 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 : 714063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714063 -127.8118 -127.8118 -133.53451 66.049712 -81.901192 -384.75206 -127.8118 0 714100 -127.81539 -127.81539 11.065581 7.3435519 5.9698643 19.883325 -127.81539 0 714200 -127.81559 -127.81559 -0.30647547 1.1374319 0.20804558 -2.2649038 -127.81559 0 714300 -127.81559 -127.81559 -0.23267632 -0.066906653 -0.55253112 -0.078591192 -127.81559 0 714400 -127.81559 -127.81559 -0.19002039 -0.36426628 -0.15619125 -0.04960365 -127.81559 0 714500 -127.81559 -127.81559 -0.056374 0.039730912 -0.31910508 0.11025217 -127.81559 0 714600 -127.81559 -127.81559 0.056730375 0.358044 -0.0010362488 -0.18681663 -127.81559 0 714700 -127.81559 -127.81559 0.014375783 -0.033823379 0.12058692 -0.043636192 -127.81559 0 714800 -127.81559 -127.81559 -0.0057887908 0.0093687079 -0.0026406004 -0.02409448 -127.81559 0 714900 -127.81559 -127.81559 0.00019075574 -0.0025315622 0.0014799337 0.0016238957 -127.81559 0 715000 -127.81559 -127.81559 -7.853666e-05 2.4637881e-05 -8.8036169e-05 -0.00017221169 -127.81559 0 715100 -127.81559 -127.81559 9.1712603e-09 6.2761492e-08 -9.4978215e-09 -2.574989e-08 -127.81559 0 715200 -127.81559 -127.81559 7.0398546e-09 -6.647642e-09 1.2244081e-08 1.5523125e-08 -127.81559 0 715208 -127.81559 -127.81559 1.1367718e-10 -6.7605177e-11 6.30607e-10 -2.2197027e-10 -127.81559 0 Loop time of 4.12839 on 1 procs for 1145 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.811800186 -127.815587325 -127.815587325 Force two-norm initial, final = 0.841147 2.98898e-12 Force max component initial, final = 0.791625 1.29713e-12 Final line search alpha, max atom move = 1 1.29713e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2796 | 3.2796 | 3.2796 | 0.0 | 79.44 Neigh | 0.24251 | 0.24251 | 0.24251 | 0.0 | 5.87 Comm | 0.13211 | 0.13211 | 0.13211 | 0.0 | 3.20 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.03 Other | | 0.4726 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51952 ave 51952 max 51952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51952 Ave neighs/atom = 447.862 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715208 -127.86899 -127.86899 -129.12464 78.906552 -88.797449 -377.48302 -127.86899 0 715300 -127.87277 -127.87277 -9.7781784 -2.3369985 -12.377264 -14.620272 -127.87277 0 715400 -127.8728 -127.8728 0.054441184 -0.0070964059 -0.85828233 1.0287023 -127.8728 0 715500 -127.8728 -127.8728 0.2132673 0.59115843 -0.13628796 0.18493142 -127.8728 0 715600 -127.8728 -127.8728 0.008042263 -0.0091376029 0.00071753607 0.032546856 -127.8728 0 715700 -127.8728 -127.8728 -0.057722335 -0.061330285 -0.047158726 -0.064677993 -127.8728 0 715800 -127.8728 -127.8728 -7.4876814e-05 -0.00012614767 -0.00012531701 2.6834237e-05 -127.8728 0 715900 -127.8728 -127.8728 -2.1663091e-06 -2.10888e-05 -1.294128e-05 2.7531152e-05 -127.8728 0 716000 -127.8728 -127.8728 -1.2413393e-09 3.2920223e-09 1.1727055e-08 -1.8743095e-08 -127.8728 0 716019 -127.8728 -127.8728 -1.5280665e-09 -3.1641239e-09 -2.0287998e-09 6.0872419e-10 -127.8728 0 Loop time of 2.83376 on 1 procs for 811 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.868985456 -127.872804463 -127.872804463 Force two-norm initial, final = 0.834989 1.49781e-11 Force max component initial, final = 0.776412 6.50496e-12 Final line search alpha, max atom move = 1 6.50496e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2704 | 2.2704 | 2.2704 | 0.0 | 80.12 Neigh | 0.25118 | 0.25118 | 0.25118 | 0.0 | 8.86 Comm | 0.10563 | 0.10563 | 0.10563 | 0.0 | 3.73 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.03 Other | | 0.2055 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51992 ave 51992 max 51992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51992 Ave neighs/atom = 448.207 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 : 716019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716019 -127.92011 -127.92011 -115.36897 84.947806 -95.219774 -335.83494 -127.92011 0 716100 -127.92304 -127.92304 -0.74841231 -3.0032164 1.8913693 -1.1333898 -127.92304 0 716200 -127.9231 -127.9231 0.73327501 0.97569437 0.32332067 0.90080998 -127.9231 0 716300 -127.9231 -127.9231 -0.1632972 0.2209815 -0.28661119 -0.42426191 -127.9231 0 716400 -127.9231 -127.9231 -0.0010682242 -0.008076393 0.013369639 -0.008497919 -127.9231 0 716500 -127.9231 -127.9231 0.00032164693 -0.00072574141 0.0011929614 0.00049772082 -127.9231 0 716600 -127.9231 -127.9231 -6.8145729e-05 0.00064614079 -0.00012180062 -0.00072877736 -127.9231 0 716700 -127.9231 -127.9231 -2.9631163e-06 -3.2016543e-06 -5.1530091e-05 4.5842396e-05 -127.9231 0 716800 -127.9231 -127.9231 5.1845268e-08 7.7540453e-09 1.3238258e-07 1.5399176e-08 -127.9231 0 716900 -127.9231 -127.9231 1.024911e-08 2.7610222e-08 1.540005e-08 -1.2262942e-08 -127.9231 0 716956 -127.9231 -127.9231 -8.9042708e-09 4.1818057e-09 -1.0329387e-08 -2.0565231e-08 -127.9231 0 Loop time of 2.37254 on 1 procs for 937 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 = -127.920111974 -127.923104657 -127.923104657 Force two-norm initial, final = 0.756903 4.81853e-11 Force max component initial, final = 0.690533 4.22884e-11 Final line search alpha, max atom move = 1 4.22884e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7827 | 1.7827 | 1.7827 | 0.0 | 75.14 Neigh | 0.26307 | 0.26307 | 0.26307 | 0.0 | 11.09 Comm | 0.11522 | 0.11522 | 0.11522 | 0.0 | 4.86 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.04 Other | | 0.2104 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 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 : 716956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716956 -127.95458 -127.95458 -74.601508 89.886131 -94.166408 -219.52425 -127.95458 0 717000 -127.95581 -127.95581 2.3466182 10.32937 -15.229967 11.940452 -127.95581 0 717100 -127.9559 -127.9559 -0.9300976 1.2545447 -2.5202651 -1.5245724 -127.9559 0 717200 -127.9559 -127.9559 0.15648558 0.21763903 0.40137417 -0.14955646 -127.9559 0 717300 -127.9559 -127.9559 0.31728176 0.087038145 0.29048806 0.57431908 -127.9559 0 717400 -127.9559 -127.9559 0.0019281049 -0.0015493626 0.013525437 -0.0061917596 -127.9559 0 717500 -127.9559 -127.9559 -0.0088064023 0.0035591902 -0.015063993 -0.014914404 -127.9559 0 717600 -127.9559 -127.9559 -6.9208361e-05 -0.00038627378 -0.00012907197 0.00030772067 -127.9559 0 717700 -127.9559 -127.9559 6.5712167e-10 2.5495083e-07 2.0693804e-07 -4.5991751e-07 -127.9559 0 717736 -127.9559 -127.9559 -8.0828294e-09 -8.0241142e-09 -3.7802562e-09 -1.2444118e-08 -127.9559 0 Loop time of 2.88689 on 1 procs for 780 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.95458487 -127.955902106 -127.955902106 Force two-norm initial, final = 0.5361 4.59866e-11 Force max component initial, final = 0.451256 2.55816e-11 Final line search alpha, max atom move = 1 2.55816e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1795 | 2.1795 | 2.1795 | 0.0 | 75.50 Neigh | 0.31573 | 0.31573 | 0.31573 | 0.0 | 10.94 Comm | 0.1521 | 0.1521 | 0.1521 | 0.0 | 5.27 Output | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.72 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.03 Other | | 0.218 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52031 ave 52031 max 52031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52031 Ave neighs/atom = 448.543 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 : 717736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717736 -127.96041 -127.96041 -9.1918798 90.884073 -83.200285 -35.259428 -127.96041 0 717800 -127.96047 -127.96047 0.38515189 0.75322332 0.02088301 0.38134935 -127.96047 0 717900 -127.96047 -127.96047 0.34530166 0.25336836 0.34141029 0.44112633 -127.96047 0 718000 -127.96047 -127.96047 -0.033424918 -0.081636002 -0.029531574 0.010892823 -127.96047 0 718100 -127.96047 -127.96047 -0.0024061361 -0.085031646 0.13566504 -0.057851805 -127.96047 0 718200 -127.96047 -127.96047 0.0011072451 -0.0097139622 -0.0012370631 0.014272761 -127.96047 0 718300 -127.96047 -127.96047 1.9056677e-06 1.4977304e-05 1.5843951e-05 -2.5104252e-05 -127.96047 0 718400 -127.96047 -127.96047 1.5218679e-06 8.265189e-06 -2.9073967e-06 -7.9218854e-07 -127.96047 0 718500 -127.96047 -127.96047 4.9803052e-08 6.1704366e-08 2.0062423e-08 6.7642366e-08 -127.96047 0 718600 -127.96047 -127.96047 -4.9919773e-09 -5.2419086e-09 -4.4188169e-09 -5.3152063e-09 -127.96047 0 718626 -127.96047 -127.96047 2.1108549e-09 2.0979621e-09 -2.4584161e-09 6.6930188e-09 -127.96047 0 Loop time of 2.92544 on 1 procs for 890 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.960408078 -127.960466434 -127.960466434 Force two-norm initial, final = 0.264012 2.54804e-11 Force max component initial, final = 0.186791 1.37562e-11 Final line search alpha, max atom move = 1 1.37562e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4618 | 2.4618 | 2.4618 | 0.0 | 84.15 Neigh | 0.058723 | 0.058723 | 0.058723 | 0.0 | 2.01 Comm | 0.1051 | 0.1051 | 0.1051 | 0.0 | 3.59 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.03 Other | | 0.2987 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52023 ave 52023 max 52023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52023 Ave neighs/atom = 448.474 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 : 718626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718626 -127.93022 -127.93022 73.41338 82.350676 -63.315962 201.20543 -127.93022 0 718700 -127.93118 -127.93118 -2.5438995 -5.7339191 1.1795084 -3.0772878 -127.93118 0 718800 -127.93122 -127.93122 0.045636377 0.087354494 0.056081052 -0.006526415 -127.93122 0 718900 -127.93122 -127.93122 0.16975701 0.37230201 0.27278367 -0.13581466 -127.93122 0 719000 -127.93122 -127.93122 0.0092114202 0.0091745618 0.0022064333 0.016253266 -127.93122 0 719100 -127.93122 -127.93122 -1.1179549e-05 -4.1014085e-05 -3.5053877e-05 4.2529316e-05 -127.93122 0 719200 -127.93122 -127.93122 -8.839853e-07 -2.5366158e-06 -5.5275457e-08 -6.0064645e-08 -127.93122 0 719300 -127.93122 -127.93122 -5.2749445e-09 1.7018646e-08 -5.5049756e-08 2.2206277e-08 -127.93122 0 719349 -127.93122 -127.93122 6.2670267e-09 9.5088147e-09 2.6079227e-09 6.6843426e-09 -127.93122 0 Loop time of 2.36571 on 1 procs for 723 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.930217019 -127.931218065 -127.931218065 Force two-norm initial, final = 0.47634 2.59414e-11 Force max component initial, final = 0.413522 1.95445e-11 Final line search alpha, max atom move = 1 1.95445e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8859 | 1.8859 | 1.8859 | 0.0 | 79.72 Neigh | 0.15431 | 0.15431 | 0.15431 | 0.0 | 6.52 Comm | 0.10649 | 0.10649 | 0.10649 | 0.0 | 4.50 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.03 Other | | 0.2181 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51991 ave 51991 max 51991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51991 Ave neighs/atom = 448.198 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 : 719349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719349 -127.86707 -127.86707 154.61173 65.39106 -40.220579 438.66471 -127.86707 0 719400 -127.87133 -127.87133 10.399743 18.747806 0.43060223 12.020822 -127.87133 0 719500 -127.8715 -127.8715 0.58686443 0.71438562 0.33790065 0.70830701 -127.8715 0 719600 -127.8715 -127.8715 -0.59244138 -0.25904238 -1.6321305 0.11384877 -127.8715 0 719700 -127.8715 -127.8715 -0.2604147 -0.37755638 -0.075142281 -0.32854545 -127.8715 0 719800 -127.8715 -127.8715 0.023764824 0.029303419 0.02698628 0.015004772 -127.8715 0 719900 -127.8715 -127.8715 0.0096679755 0.015653548 0.0090179933 0.0043323856 -127.8715 0 720000 -127.8715 -127.8715 0.023968112 0.028401964 -0.012060327 0.055562699 -127.8715 0 720100 -127.8715 -127.8715 0.00057121084 0.00081313975 0.0010053976 -0.00010490484 -127.8715 0 720200 -127.8715 -127.8715 -1.0225988e-05 5.8883264e-06 -1.8826184e-05 -1.7740107e-05 -127.8715 0 720300 -127.8715 -127.8715 6.6179076e-09 -7.3500377e-08 3.6996292e-08 5.6357808e-08 -127.8715 0 720400 -127.8715 -127.8715 -3.3877228e-07 3.2150537e-08 -5.5262008e-07 -4.9584731e-07 -127.8715 0 720500 -127.8715 -127.8715 -6.1336182e-10 -4.4482093e-10 -2.611031e-11 -1.3691542e-09 -127.8715 0 720514 -127.8715 -127.8715 8.5315478e-10 -9.41873e-11 3.2816327e-09 -6.2798104e-10 -127.8715 0 Loop time of 3.87384 on 1 procs for 1165 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.86706724 -127.871500316 -127.871500316 Force two-norm initial, final = 0.941437 8.10864e-12 Force max component initial, final = 0.901691 6.74796e-12 Final line search alpha, max atom move = 1 6.74796e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1565 | 3.1565 | 3.1565 | 0.0 | 81.48 Neigh | 0.166 | 0.166 | 0.166 | 0.0 | 4.29 Comm | 0.1192 | 0.1192 | 0.1192 | 0.0 | 3.08 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.03 Other | | 0.4306 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 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 : 720514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720514 -127.78315 -127.78315 214.73569 40.002474 -16.556208 620.76081 -127.78315 0 720600 -127.79124 -127.79124 -6.6564517 -1.1500182 -8.349382 -10.469955 -127.79124 0 720700 -127.79151 -127.79151 0.62987794 0.27877509 0.50498457 1.1058741 -127.79151 0 720800 -127.79151 -127.79151 0.45317366 0.40938886 0.33460483 0.61552731 -127.79151 0 720900 -127.79151 -127.79151 -0.0026327614 -0.013773341 0.010426477 -0.0045514198 -127.79151 0 721000 -127.79151 -127.79151 1.823515e-05 0.0014344588 0.00067314872 -0.0020529021 -127.79151 0 721100 -127.79151 -127.79151 4.2885182e-07 7.4470048e-06 -1.0055431e-05 3.8949813e-06 -127.79151 0 721170 -127.79151 -127.79151 -2.2532927e-06 -3.8508414e-06 -3.8269928e-06 9.1795606e-07 -127.79151 0 Loop time of 2.24028 on 1 procs for 656 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.783151052 -127.791509057 -127.791509057 Force two-norm initial, final = 1.31579 1.22044e-08 Force max component initial, final = 1.2764 7.92237e-09 Final line search alpha, max atom move = 1 7.92237e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7149 | 1.7149 | 1.7149 | 0.0 | 76.55 Neigh | 0.26682 | 0.26682 | 0.26682 | 0.0 | 11.91 Comm | 0.088931 | 0.088931 | 0.088931 | 0.0 | 3.97 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.03 Other | | 0.1688 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 721170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721170 -127.69216 -127.69216 239.0901 9.3432202 -0.66134941 708.58842 -127.69216 0 721200 -127.70192 -127.70192 -28.408491 -12.665809 -49.590005 -22.969659 -127.70192 0 721300 -127.70275 -127.70275 -2.7665979 -3.9567844 -4.7995571 0.45654782 -127.70275 0 721400 -127.70279 -127.70279 -1.8324086 -0.80966587 -1.9908399 -2.69672 -127.70279 0 721500 -127.70279 -127.70279 0.061591211 0.13440133 -0.013640022 0.064012323 -127.70279 0 721600 -127.70279 -127.70279 0.012484057 0.016134473 0.010814728 0.010502969 -127.70279 0 721700 -127.70279 -127.70279 -9.8538177e-05 -6.3317184e-05 0.00027163525 -0.0005039326 -127.70279 0 721800 -127.70279 -127.70279 -6.1458281e-05 7.2744668e-05 -0.00034020826 8.3088752e-05 -127.70279 0 721900 -127.70279 -127.70279 5.0813379e-07 -4.6160542e-05 1.8750759e-05 2.8934184e-05 -127.70279 0 722000 -127.70279 -127.70279 9.9253239e-10 1.2692396e-09 1.5538737e-09 1.5448386e-10 -127.70279 0 722036 -127.70279 -127.70279 4.5234015e-09 5.9862328e-09 4.5718707e-09 3.012101e-09 -127.70279 0 Loop time of 3.12741 on 1 procs for 866 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 = -127.692157457 -127.702794213 -127.702794213 Force two-norm initial, final = 1.49904 1.8574e-11 Force max component initial, final = 1.45764 1.23222e-11 Final line search alpha, max atom move = 1 1.23222e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3243 | 2.3243 | 2.3243 | 0.0 | 74.32 Neigh | 0.29336 | 0.29336 | 0.29336 | 0.0 | 9.38 Comm | 0.14673 | 0.14673 | 0.14673 | 0.0 | 4.69 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.03 Other | | 0.3618 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 722036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722036 -127.60351 -127.60351 243.14469 -9.493079 8.4113499 730.5158 -127.60351 0 722100 -127.61416 -127.61416 -2.596778 0.26530642 -9.6888604 1.63322 -127.61416 0 722200 -127.61442 -127.61442 9.5825045 -10.007606 30.267674 8.4874452 -127.61442 0 722300 -127.61448 -127.61448 -0.034734212 0.29962926 -0.3198669 -0.083964999 -127.61448 0 722400 -127.61448 -127.61448 0.57420695 1.1311119 0.33257178 0.25893715 -127.61448 0 722500 -127.61448 -127.61448 0.0033297648 -0.0098786468 -0.038469393 0.058337335 -127.61448 0 722600 -127.61448 -127.61448 -0.020157119 -0.043594325 -0.0046194778 -0.012257554 -127.61448 0 722700 -127.61448 -127.61448 -0.00025878231 0.00020720636 -0.00017861293 -0.00080494035 -127.61448 0 722800 -127.61448 -127.61448 -6.3802892e-06 -3.8502001e-06 -5.8782221e-06 -9.4124454e-06 -127.61448 0 722818 -127.61448 -127.61448 1.7012389e-07 3.040581e-07 2.7769273e-08 1.785443e-07 -127.61448 0 Loop time of 2.91574 on 1 procs for 782 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 = -127.603509647 -127.614478959 -127.614478959 Force two-norm initial, final = 1.54488 7.33486e-10 Force max component initial, final = 1.50352 6.26212e-10 Final line search alpha, max atom move = 1 6.26212e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2451 | 2.2451 | 2.2451 | 0.0 | 77.00 Neigh | 0.26324 | 0.26324 | 0.26324 | 0.0 | 9.03 Comm | 0.089602 | 0.089602 | 0.089602 | 0.0 | 3.07 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.03 Other | | 0.3166 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51759 ave 51759 max 51759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51759 Ave neighs/atom = 446.198 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722818 -127.52217 -127.52217 229.20416 -24.402126 14.253868 697.76073 -127.52217 0 722900 -127.53196 -127.53196 -4.015574 -9.6362284 9.6058854 -12.016379 -127.53196 0 723000 -127.53206 -127.53206 -0.78553683 -0.82945474 -0.48332553 -1.0438302 -127.53206 0 723100 -127.53206 -127.53206 0.1236334 -0.39372747 1.1003743 -0.33574665 -127.53206 0 723200 -127.53207 -127.53207 0.0029171007 0.051159077 0.029870904 -0.072278679 -127.53207 0 723300 -127.53207 -127.53207 -0.02998271 -0.062279388 -0.0011329987 -0.026535744 -127.53207 0 723400 -127.53207 -127.53207 0.15402256 0.19429158 0.10168963 0.16608648 -127.53207 0 723500 -127.53207 -127.53207 -0.0053045168 -0.012906491 -0.00052605563 -0.0024810034 -127.53207 0 723600 -127.53207 -127.53207 0.00070255186 0.0011709012 -0.0011615579 0.0020983122 -127.53207 0 723700 -127.53207 -127.53207 1.8046034e-05 -2.0353043e-05 6.9079066e-05 5.412077e-06 -127.53207 0 723800 -127.53207 -127.53207 2.502241e-06 3.944498e-06 9.0246988e-07 2.659755e-06 -127.53207 0 723900 -127.53207 -127.53207 -5.8441969e-08 3.7927488e-08 -4.7488343e-08 -1.6576505e-07 -127.53207 0 724000 -127.53207 -127.53207 -7.3405482e-09 -2.9451468e-09 -9.9599936e-09 -9.1165042e-09 -127.53207 0 724062 -127.53207 -127.53207 -1.7190478e-09 -1.5919734e-09 -3.0566033e-09 -5.0856663e-10 -127.53207 0 Loop time of 4.04797 on 1 procs for 1244 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 = -127.522172931 -127.532065596 -127.532065596 Force two-norm initial, final = 1.47618 9.01199e-12 Force max component initial, final = 1.43688 6.29733e-12 Final line search alpha, max atom move = 1 6.29733e-12 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1007 | 3.1007 | 3.1007 | 0.0 | 76.60 Neigh | 0.28493 | 0.28493 | 0.28493 | 0.0 | 7.04 Comm | 0.18738 | 0.18738 | 0.18738 | 0.0 | 4.63 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.03 Other | | 0.4733 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51762 ave 51762 max 51762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51762 Ave neighs/atom = 446.224 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 : 724062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724062 -127.50868 -127.50868 60.032235 14.255805 -18.692605 184.5335 -127.50868 0 724100 -127.50936 -127.50936 -2.7569354 -51.431137 24.482683 18.677648 -127.50936 0 724200 -127.50941 -127.50941 -0.97622751 -0.62126855 -1.1418486 -1.1655654 -127.50941 0 724300 -127.50941 -127.50941 -0.36284732 -0.4823697 -0.5274218 -0.078750472 -127.50941 0 724400 -127.50941 -127.50941 0.1414972 0.17109416 0.042736939 0.21066052 -127.50941 0 724500 -127.50941 -127.50941 0.00034992469 -0.0053643558 0.011819614 -0.0054054839 -127.50941 0 724600 -127.50941 -127.50941 1.0694143e-05 0.0003692246 -0.00026558556 -7.1556608e-05 -127.50941 0 724672 -127.50941 -127.50941 -9.6012621e-08 1.5091116e-07 -2.2309132e-07 -2.158577e-07 -127.50941 0 Loop time of 2.21861 on 1 procs for 610 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.508677057 -127.509414003 -127.509414003 Force two-norm initial, final = 0.392749 2.64422e-09 Force max component initial, final = 0.380207 6.41874e-10 Final line search alpha, max atom move = 1 6.41874e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7194 | 1.7194 | 1.7194 | 0.0 | 77.50 Neigh | 0.19153 | 0.19153 | 0.19153 | 0.0 | 8.63 Comm | 0.13164 | 0.13164 | 0.13164 | 0.0 | 5.93 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.03 Other | | 0.1752 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51770 ave 51770 max 51770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51770 Ave neighs/atom = 446.293 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 : 724672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724672 -127.42757 -127.42757 209.69836 -27.522934 9.7772302 646.84079 -127.42757 0 724700 -127.43516 -127.43516 -61.813397 -45.116165 -123.21398 -17.110041 -127.43516 0 724800 -127.43585 -127.43585 -1.1646638 -5.1646291 11.153979 -9.4833409 -127.43585 0 724900 -127.43587 -127.43587 0.71163846 0.42094045 1.1576315 0.55634337 -127.43587 0 725000 -127.43587 -127.43587 -0.16174998 -0.28407631 -0.045602297 -0.15557133 -127.43587 0 725100 -127.43587 -127.43587 0.24356962 0.34618158 0.37642807 0.0080991968 -127.43587 0 725200 -127.43587 -127.43587 0.17116416 0.20813103 0.11044397 0.19491748 -127.43587 0 725300 -127.43587 -127.43587 0.04345367 0.1605961 0.020604134 -0.050839226 -127.43587 0 725400 -127.43587 -127.43587 9.1728197e-05 -0.00062752141 -9.1732639e-05 0.00099443864 -127.43587 0 725500 -127.43587 -127.43587 -1.6221661e-06 1.6161991e-07 -0.00013235248 0.00012732436 -127.43587 0 725538 -127.43587 -127.43587 1.0167175e-08 2.0951478e-06 -4.1273492e-07 -1.6519113e-06 -127.43587 0 Loop time of 2.93707 on 1 procs for 866 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.427569761 -127.4358724 -127.4358724 Force two-norm initial, final = 1.36772 1.2813e-08 Force max component initial, final = 1.33293 4.31993e-09 Final line search alpha, max atom move = 1 4.31993e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2221 | 2.2221 | 2.2221 | 0.0 | 75.66 Neigh | 0.36519 | 0.36519 | 0.36519 | 0.0 | 12.43 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 3.49 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.03 Other | | 0.2463 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725538 -127.36675 -127.36675 176.42378 -35.890029 11.583031 553.57834 -127.36675 0 725600 -127.37275 -127.37275 2.935222 5.6927373 6.2676259 -3.1546972 -127.37275 0 725700 -127.37293 -127.37293 -1.5744658 -4.1183365 0.19672929 -0.80179031 -127.37293 0 725800 -127.37295 -127.37295 -0.19942518 -1.0140681 -0.0066265562 0.42241906 -127.37295 0 725900 -127.37295 -127.37295 0.080436499 0.060320099 0.30662951 -0.12564011 -127.37295 0 726000 -127.37295 -127.37295 0.041426576 0.10446653 -0.10681254 0.12662574 -127.37295 0 726100 -127.37295 -127.37295 0.00024584059 0.00023598616 0.00052764827 -2.6112658e-05 -127.37295 0 726200 -127.37295 -127.37295 5.1070692e-05 3.8189584e-07 0.00017599773 -2.3167548e-05 -127.37295 0 726298 -127.37295 -127.37295 6.5011547e-09 6.1821582e-09 5.862728e-09 7.4585778e-09 -127.37295 0 Loop time of 2.89501 on 1 procs for 760 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.366748591 -127.372954665 -127.372954665 Force two-norm initial, final = 1.17248 6.0957e-11 Force max component initial, final = 1.14133 1.53774e-11 Final line search alpha, max atom move = 1 1.53774e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.233 | 2.233 | 2.233 | 0.0 | 77.13 Neigh | 0.31529 | 0.31529 | 0.31529 | 0.0 | 10.89 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 4.16 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.03 Other | | 0.2251 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51674 ave 51674 max 51674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51674 Ave neighs/atom = 445.466 Neighbor list builds = 107 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726298 -127.31624 -127.31624 146.89349 -33.854648 9.9234016 464.61173 -127.31624 0 726300 -127.31652 -127.31652 1.6180396 32.12867 30.188381 -57.462932 -127.31652 0 726400 -127.32064 -127.32064 6.714046 -5.5711427 11.533036 14.180245 -127.32064 0 726500 -127.32065 -127.32065 -0.1298986 0.030400724 -1.1328601 0.71276356 -127.32065 0 726600 -127.32065 -127.32065 -0.048999984 -0.13594427 -0.1667435 0.15568782 -127.32065 0 726700 -127.32065 -127.32065 0.066068536 0.083096583 0.10921431 0.0058947141 -127.32065 0 726800 -127.32065 -127.32065 -0.13928615 -0.13158036 -0.16561296 -0.12066512 -127.32065 0 726900 -127.32065 -127.32065 0.034594446 0.027887865 0.046524401 0.029371072 -127.32065 0 727000 -127.32065 -127.32065 0.014673525 0.015310151 0.015521359 0.013189065 -127.32065 0 727100 -127.32065 -127.32065 -9.6402515e-05 0.00048001436 -0.00042678603 -0.00034243587 -127.32065 0 727200 -127.32065 -127.32065 -8.3933164e-06 -4.4849191e-05 -9.4718152e-05 0.00011438739 -127.32065 0 727300 -127.32065 -127.32065 -1.5294459e-08 1.0950022e-07 -1.0455837e-07 -5.0825227e-08 -127.32065 0 727377 -127.32065 -127.32065 1.1232006e-08 5.8456375e-08 -2.765347e-08 2.8931132e-09 -127.32065 0 Loop time of 3.61954 on 1 procs for 1079 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.316242594 -127.320645885 -127.320645885 Force two-norm initial, final = 0.984441 1.40343e-10 Force max component initial, final = 0.958327 1.20625e-10 Final line search alpha, max atom move = 1 1.20625e-10 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.998 | 2.998 | 2.998 | 0.0 | 82.83 Neigh | 0.25072 | 0.25072 | 0.25072 | 0.0 | 6.93 Comm | 0.09962 | 0.09962 | 0.09962 | 0.0 | 2.75 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.03 Other | | 0.2699 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51662 ave 51662 max 51662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51662 Ave neighs/atom = 445.362 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 : 727377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727377 -127.27575 -127.27575 114.99427 -33.462983 6.8520259 371.59376 -127.27575 0 727400 -127.27831 -127.27831 7.2522122 -16.994697 27.861543 10.88979 -127.27831 0 727500 -127.27862 -127.27862 -0.71243419 -1.0517816 -0.66062478 -0.42489622 -127.27862 0 727600 -127.27863 -127.27863 -1.4443565 -0.4993092 -1.3365291 -2.4972312 -127.27863 0 727700 -127.27863 -127.27863 0.021765992 0.040286652 0.048576335 -0.023565012 -127.27863 0 727800 -127.27863 -127.27863 0.017220105 0.019208932 0.014080893 0.018370488 -127.27863 0 727900 -127.27863 -127.27863 0.0018770324 -0.0065390739 -0.0044964897 0.016666661 -127.27863 0 728000 -127.27863 -127.27863 0.017379755 0.036822208 0.027849406 -0.012532349 -127.27863 0 728100 -127.27863 -127.27863 -3.5757513e-05 -0.0016236769 0.0021488846 -0.00063248023 -127.27863 0 728200 -127.27863 -127.27863 -1.34618e-05 -1.1722472e-05 -1.1876222e-05 -1.6786705e-05 -127.27863 0 728300 -127.27863 -127.27863 4.2768272e-10 -1.6919786e-08 3.0472202e-08 -1.2269368e-08 -127.27863 0 728400 -127.27863 -127.27863 1.0471771e-09 -6.6212718e-10 -1.5384307e-09 5.3420891e-09 -127.27863 0 728409 -127.27863 -127.27863 -5.6485733e-10 1.1208528e-08 -1.0213779e-08 -2.6893218e-09 -127.27863 0 Loop time of 4.29045 on 1 procs for 1032 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.27575199 -127.278627214 -127.278627214 Force two-norm initial, final = 0.788548 3.27787e-11 Force max component initial, final = 0.766756 2.31359e-11 Final line search alpha, max atom move = 1 2.31359e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2313 | 3.2313 | 3.2313 | 0.0 | 75.31 Neigh | 0.38648 | 0.38648 | 0.38648 | 0.0 | 9.01 Comm | 0.22537 | 0.22537 | 0.22537 | 0.0 | 5.25 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.03 Other | | 0.4459 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51650 ave 51650 max 51650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51650 Ave neighs/atom = 445.259 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 : 728409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728409 -127.24485 -127.24485 88.75435 -25.742633 6.4077447 285.59794 -127.24485 0 728500 -127.24653 -127.24653 -0.56742137 11.76937 -14.196536 0.72490182 -127.24653 0 728600 -127.24656 -127.24656 -0.82354071 -2.5257261 0.35453686 -0.29943292 -127.24656 0 728700 -127.24656 -127.24656 -0.16701736 0.19101352 0.064576893 -0.75664248 -127.24656 0 728800 -127.24656 -127.24656 0.0075724355 -0.021398878 0.045285458 -0.0011692733 -127.24656 0 728900 -127.24656 -127.24656 -0.0029312322 0.0017612818 -0.0094553313 -0.0010996471 -127.24656 0 729000 -127.24656 -127.24656 -0.00030357205 -0.00015636111 -0.00023987988 -0.00051447516 -127.24656 0 729100 -127.24656 -127.24656 -1.6172238e-06 2.1430465e-06 2.45571e-06 -9.4504279e-06 -127.24656 0 729200 -127.24656 -127.24656 8.6709241e-10 2.518442e-09 -8.5557025e-11 1.6839231e-10 -127.24656 0 729271 -127.24656 -127.24656 -1.2016288e-09 -6.6016286e-10 -8.4808915e-10 -2.0966345e-09 -127.24656 0 Loop time of 3.2649 on 1 procs for 862 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.244852455 -127.246561877 -127.246561877 Force two-norm initial, final = 0.605955 7.48328e-12 Force max component initial, final = 0.589492 4.32759e-12 Final line search alpha, max atom move = 1 4.32759e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6962 | 2.6962 | 2.6962 | 0.0 | 82.58 Neigh | 0.16128 | 0.16128 | 0.16128 | 0.0 | 4.94 Comm | 0.11789 | 0.11789 | 0.11789 | 0.0 | 3.61 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.03 Other | | 0.2883 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51556 ave 51556 max 51556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51556 Ave neighs/atom = 444.448 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729271 -127.22318 -127.22318 62.251955 -19.476327 5.7694332 200.46276 -127.22318 0 729300 -127.22396 -127.22396 4.344755 28.085766 2.0502059 -17.101707 -127.22396 0 729400 -127.22404 -127.22404 -6.5061475 -10.693914 -3.8418292 -4.9826997 -127.22404 0 729500 -127.22404 -127.22404 -0.037889308 -0.039573139 -0.038465526 -0.035629258 -127.22404 0 729600 -127.22404 -127.22404 -0.00036997819 -0.00026254743 -0.00030458533 -0.00054280181 -127.22404 0 729700 -127.22404 -127.22404 -1.1266601e-07 -1.6472769e-06 -1.2526255e-06 2.5619044e-06 -127.22404 0 729800 -127.22404 -127.22404 -7.1779053e-09 -1.0439331e-08 -1.095302e-09 -9.9990828e-09 -127.22404 0 729876 -127.22404 -127.22404 -1.4765082e-09 -2.0669003e-09 -4.1287032e-09 1.7660788e-09 -127.22404 0 Loop time of 2.0368 on 1 procs for 605 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 = -127.223183854 -127.224036843 -127.224036843 Force two-norm initial, final = 0.425609 1.03325e-11 Force max component initial, final = 0.413868 8.52531e-12 Final line search alpha, max atom move = 1 8.52531e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6449 | 1.6449 | 1.6449 | 0.0 | 80.76 Neigh | 0.13503 | 0.13503 | 0.13503 | 0.0 | 6.63 Comm | 0.045408 | 0.045408 | 0.045408 | 0.0 | 2.23 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.03 Other | | 0.2106 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51513 ave 51513 max 51513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51513 Ave neighs/atom = 444.078 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 : 729876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729876 -127.21041 -127.21041 36.433809 -11.061442 2.7985597 117.56431 -127.21041 0 729900 -127.21068 -127.21068 -2.5562681 0.32090177 -5.942317 -2.0473889 -127.21068 0 730000 -127.21071 -127.21071 -1.4280294 -1.6576284 -1.5585625 -1.0678973 -127.21071 0 730100 -127.21071 -127.21071 -0.051316227 -0.06877345 -0.072289272 -0.01288596 -127.21071 0 730200 -127.21071 -127.21071 -0.02446736 0.030999667 -0.020199173 -0.084202574 -127.21071 0 730300 -127.21071 -127.21071 -0.00024356822 0.0043649239 -0.010211803 0.0051161748 -127.21071 0 730400 -127.21071 -127.21071 0.0027854881 0.0030609479 0.0023199921 0.0029755242 -127.21071 0 730499 -127.21071 -127.21071 -3.4813082e-08 -1.2412513e-05 3.6477883e-05 -2.4169809e-05 -127.21071 0 Loop time of 1.92924 on 1 procs for 623 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 = -127.210412573 -127.210710599 -127.210710599 Force two-norm initial, final = 0.249499 9.46071e-08 Force max component initial, final = 0.242762 7.53312e-08 Final line search alpha, max atom move = 1 7.53312e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5855 | 1.5855 | 1.5855 | 0.0 | 82.18 Neigh | 0.10326 | 0.10326 | 0.10326 | 0.0 | 5.35 Comm | 0.067645 | 0.067645 | 0.067645 | 0.0 | 3.51 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.04 Other | | 0.172 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51529 ave 51529 max 51529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51529 Ave neighs/atom = 444.216 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 : 730499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730499 -127.20646 -127.20646 12.490545 -1.344831 0.92263099 37.893834 -127.20646 0 730500 -127.20646 -127.20646 -7.4527709 -9.2877967 -8.6127815 -4.4577346 -127.20646 0 730600 -127.20649 -127.20649 -0.028916641 -0.13595125 0.041044241 0.0081570862 -127.20649 0 730700 -127.20649 -127.20649 -0.00062581828 -0.0043041965 -0.0097080118 0.012134753 -127.20649 0 730800 -127.20649 -127.20649 -0.005489148 -0.017650372 -0.056562495 0.057745423 -127.20649 0 730900 -127.20649 -127.20649 -0.00065574343 -0.0080009896 0.0057483765 0.00028538286 -127.20649 0 731000 -127.20649 -127.20649 -1.0578718e-05 -2.0210451e-06 -1.1882861e-05 -1.7832248e-05 -127.20649 0 731100 -127.20649 -127.20649 -4.9425173e-08 1.513526e-07 -1.3934509e-07 -1.6028303e-07 -127.20649 0 731162 -127.20649 -127.20649 2.5457371e-09 7.9434146e-09 2.6750725e-10 -5.7371071e-10 -127.20649 0 Loop time of 2.17667 on 1 procs for 663 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.206463194 -127.206494218 -127.206494218 Force two-norm initial, final = 0.080087 1.71823e-11 Force max component initial, final = 0.0782561 1.64048e-11 Final line search alpha, max atom move = 1 1.64048e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7272 | 1.7272 | 1.7272 | 0.0 | 79.35 Neigh | 0.018989 | 0.018989 | 0.018989 | 0.0 | 0.87 Comm | 0.10159 | 0.10159 | 0.10159 | 0.0 | 4.67 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 Other | | 0.328 | | | 15.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51516 ave 51516 max 51516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51516 Ave neighs/atom = 444.103 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 : 731162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731162 -127.21124 -127.21124 -11.669734 5.485433 -0.33292662 -40.161707 -127.21124 0 731200 -127.21128 -127.21128 -4.0340443 -1.9431127 -7.868229 -2.2907911 -127.21128 0 731300 -127.21128 -127.21128 0.003759977 -0.014000732 0.018262143 0.0070185203 -127.21128 0 731400 -127.21128 -127.21128 -0.00059599231 0.00046460285 0.00067977442 -0.0029323542 -127.21128 0 731500 -127.21128 -127.21128 -9.7034248e-05 0.0016481016 -0.0011410414 -0.00079816288 -127.21128 0 731600 -127.21128 -127.21128 -1.9316265e-09 -1.6144434e-09 -3.2199283e-09 -9.6050782e-10 -127.21128 0 731700 -127.21128 -127.21128 -1.1153208e-10 -1.357354e-09 3.9167047e-09 -2.8939469e-09 -127.21128 0 731800 -127.21128 -127.21128 5.0413054e-10 -3.2556291e-09 -2.8410017e-10 5.0521209e-09 -127.21128 0 731803 -127.21128 -127.21128 -2.8782537e-09 -7.8789813e-09 3.9030065e-09 -4.6587862e-09 -127.21128 0 Loop time of 2.18979 on 1 procs for 641 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.211244996 -127.21128148 -127.21128148 Force two-norm initial, final = 0.0856446 2.10496e-11 Force max component initial, final = 0.0829425 1.62711e-11 Final line search alpha, max atom move = 1 1.62711e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7875 | 1.7875 | 1.7875 | 0.0 | 81.63 Neigh | 0.053615 | 0.053615 | 0.053615 | 0.0 | 2.45 Comm | 0.10184 | 0.10184 | 0.10184 | 0.0 | 4.65 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.03 Other | | 0.246 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51532 ave 51532 max 51532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51532 Ave neighs/atom = 444.241 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 : 731803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731803 -127.22478 -127.22478 -36.261435 10.729522 -2.6651654 -116.84866 -127.22478 0 731900 -127.22509 -127.22509 -1.4945073 0.45763932 -3.8984198 -1.0427414 -127.22509 0 732000 -127.22509 -127.22509 0.13834558 0.10982012 0.30588957 -0.00067295087 -127.22509 0 732100 -127.22509 -127.22509 -0.052316872 0.13090773 -0.20152632 -0.086332027 -127.22509 0 732200 -127.22509 -127.22509 -0.007660433 -0.011282493 -0.008008964 -0.0036898417 -127.22509 0 732300 -127.22509 -127.22509 -0.0052467095 -0.0072802918 -0.0052099529 -0.0032498837 -127.22509 0 732400 -127.22509 -127.22509 8.0519547e-05 0.00012013627 0.00049693978 -0.0003755174 -127.22509 0 732500 -127.22509 -127.22509 -1.3617984e-07 -1.385891e-06 5.7770092e-07 3.9965052e-07 -127.22509 0 732600 -127.22509 -127.22509 5.9578476e-11 -1.4827188e-09 2.3631226e-09 -7.0166838e-10 -127.22509 0 732642 -127.22509 -127.22509 2.4685262e-09 -4.0101662e-09 2.0137408e-09 9.402004e-09 -127.22509 0 Loop time of 2.42761 on 1 procs for 839 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 = -127.224781134 -127.225091806 -127.225091806 Force two-norm initial, final = 0.24792 2.16982e-11 Force max component initial, final = 0.241309 1.94164e-11 Final line search alpha, max atom move = 1 1.94164e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9961 | 1.9961 | 1.9961 | 0.0 | 82.23 Neigh | 0.09198 | 0.09198 | 0.09198 | 0.0 | 3.79 Comm | 0.099334 | 0.099334 | 0.099334 | 0.0 | 4.09 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.04 Other | | 0.2391 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51545 ave 51545 max 51545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51545 Ave neighs/atom = 444.353 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 : 732642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732642 -127.24728 -127.24728 -58.541185 19.375418 -4.4556358 -190.54334 -127.24728 0 732700 -127.2481 -127.2481 -2.5084045 -4.5917159 -2.2490608 -0.68443668 -127.2481 0 732800 -127.24813 -127.24813 -0.37206477 -2.6966722 0.083038608 1.4974393 -127.24813 0 732900 -127.24813 -127.24813 -0.075001963 -0.099343942 -0.036638403 -0.089023543 -127.24813 0 733000 -127.24813 -127.24813 0.010342336 0.014871271 0.015987371 0.00016836744 -127.24813 0 733100 -127.24813 -127.24813 -0.00041617588 -0.00062993738 -0.00051330089 -0.00010528938 -127.24813 0 733191 -127.24813 -127.24813 1.6269823e-06 -3.1811217e-06 -8.0486824e-07 8.8669368e-06 -127.24813 0 Loop time of 1.72233 on 1 procs for 549 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 = -127.2472809 -127.248126844 -127.248126844 Force two-norm initial, final = 0.404709 1.95554e-08 Force max component initial, final = 0.393456 1.83095e-08 Final line search alpha, max atom move = 1 1.83095e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3289 | 1.3289 | 1.3289 | 0.0 | 77.16 Neigh | 0.16121 | 0.16121 | 0.16121 | 0.0 | 9.36 Comm | 0.047591 | 0.047591 | 0.047591 | 0.0 | 2.76 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.03 Other | | 0.184 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51545 ave 51545 max 51545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51545 Ave neighs/atom = 444.353 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 : 733191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733191 -127.27905 -127.27905 -82.159924 21.068566 -3.9510193 -263.59732 -127.27905 0 733200 -127.28027 -127.28027 -109.82177 -81.979364 -36.69321 -210.79272 -127.28027 0 733300 -127.28068 -127.28068 -2.5995622 -1.2122658 -4.5480116 -2.0384092 -127.28068 0 733400 -127.2807 -127.2807 -0.12515991 -0.095301664 -0.14945741 -0.13072067 -127.2807 0 733500 -127.2807 -127.2807 -0.10422802 -0.39109796 0.085700323 -0.0072864266 -127.2807 0 733600 -127.2807 -127.2807 -0.027527494 -0.020424129 -0.065767757 0.0036094044 -127.2807 0 733700 -127.2807 -127.2807 -0.023903175 -0.0515386 0.03587317 -0.056044096 -127.2807 0 733800 -127.2807 -127.2807 -0.021005963 -0.032292807 0.026944829 -0.057669913 -127.2807 0 733900 -127.2807 -127.2807 -0.035015111 -0.03440254 -0.023578286 -0.047064507 -127.2807 0 733970 -127.2807 -127.2807 -0.001031461 -0.00092552433 -0.0012878119 -0.00088104672 -127.2807 0 Loop time of 2.51718 on 1 procs for 779 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.279048026 -127.280699125 -127.280699125 Force two-norm initial, final = 0.558736 4.84169e-06 Force max component initial, final = 0.544211 2.65816e-06 Final line search alpha, max atom move = 1 2.65816e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0121 | 2.0121 | 2.0121 | 0.0 | 79.93 Neigh | 0.17469 | 0.17469 | 0.17469 | 0.0 | 6.94 Comm | 0.10228 | 0.10228 | 0.10228 | 0.0 | 4.06 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.03 Other | | 0.2271 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51609 ave 51609 max 51609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51609 Ave neighs/atom = 444.905 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 : 733970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733970 -127.32044 -127.32044 -105.65071 26.081642 -7.4348555 -335.59893 -127.32044 0 734000 -127.32292 -127.32292 -3.0767063 10.436714 6.2933975 -25.960231 -127.32292 0 734100 -127.32316 -127.32316 0.35923081 1.2152189 -0.48948839 0.35196195 -127.32316 0 734200 -127.32317 -127.32317 0.093243029 -0.040784355 0.074759409 0.24575403 -127.32317 0 734300 -127.32317 -127.32317 -0.11457176 0.0050897621 0.019611617 -0.36841666 -127.32317 0 734400 -127.32317 -127.32317 -0.01016807 -0.017997398 0.0010944139 -0.013601225 -127.32317 0 734500 -127.32317 -127.32317 -0.002253497 0.0019292069 -0.0071241891 -0.0015655088 -127.32317 0 734600 -127.32317 -127.32317 -0.00050851049 -0.0003023061 -0.00094902392 -0.00027420146 -127.32317 0 734700 -127.32317 -127.32317 5.4446758e-06 9.1759392e-05 7.2666636e-05 -0.000148092 -127.32317 0 734800 -127.32317 -127.32317 -1.1133785e-07 -1.5420384e-07 -6.7996482e-08 -1.1181321e-07 -127.32317 0 734900 -127.32317 -127.32317 -9.5299421e-10 -2.7331868e-10 -8.5415406e-10 -1.7315099e-09 -127.32317 0 734901 -127.32317 -127.32317 6.51176e-10 7.8461647e-10 5.6173962e-10 6.0717191e-10 -127.32317 0 Loop time of 2.996 on 1 procs for 931 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 = -127.320435777 -127.323169235 -127.323169235 Force two-norm initial, final = 0.711287 3.64875e-12 Force max component initial, final = 0.692691 1.61892e-12 Final line search alpha, max atom move = 1 1.61892e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3041 | 2.3041 | 2.3041 | 0.0 | 76.90 Neigh | 0.24707 | 0.24707 | 0.24707 | 0.0 | 8.25 Comm | 0.10401 | 0.10401 | 0.10401 | 0.0 | 3.47 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.03 Other | | 0.3396 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51609 ave 51609 max 51609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51609 Ave neighs/atom = 444.905 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 : 734901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734901 -127.37192 -127.37192 -127.02592 29.722784 -8.0104489 -402.79009 -127.37192 0 735000 -127.37591 -127.37591 -3.6609286 -1.4546695 -0.89248047 -8.6356359 -127.37591 0 735100 -127.37596 -127.37596 -0.38872074 -0.39979189 0.18333554 -0.94970586 -127.37596 0 735200 -127.37596 -127.37596 -0.12639371 -0.34947156 -0.0030499184 -0.026659637 -127.37596 0 735300 -127.37596 -127.37596 -0.016756043 -0.0085352692 -0.017477502 -0.024255358 -127.37596 0 735400 -127.37596 -127.37596 0.0020340083 0.0022779492 0.0017397394 0.0020843363 -127.37596 0 735500 -127.37596 -127.37596 0.0010335005 0.0017536197 0.00069984768 0.00064703418 -127.37596 0 735600 -127.37596 -127.37596 0.0013653761 0.0012762058 0.0015998449 0.0012200776 -127.37596 0 735669 -127.37596 -127.37596 -9.6150616e-07 8.9638593e-08 -1.9853931e-06 -9.8876402e-07 -127.37596 0 Loop time of 2.451 on 1 procs for 768 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 = -127.371916992 -127.375961841 -127.375961841 Force two-norm initial, final = 0.853638 7.59794e-09 Force max component initial, final = 0.831111 4.09524e-09 Final line search alpha, max atom move = 1 4.09524e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9348 | 1.9348 | 1.9348 | 0.0 | 78.94 Neigh | 0.21002 | 0.21002 | 0.21002 | 0.0 | 8.57 Comm | 0.080691 | 0.080691 | 0.080691 | 0.0 | 3.29 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.03 Other | | 0.2245 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51683 ave 51683 max 51683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51683 Ave neighs/atom = 445.543 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735669 -127.43375 -127.43375 -150.84433 27.055488 -8.829849 -470.75863 -127.43375 0 735700 -127.43881 -127.43881 -1.7991527 10.334096 34.207339 -49.938894 -127.43881 0 735800 -127.43935 -127.43935 1.825738 3.66334 2.0495387 -0.23566461 -127.43935 0 735900 -127.43937 -127.43937 0.093855167 1.1004935 -0.079262307 -0.73966569 -127.43937 0 736000 -127.43937 -127.43937 -0.4291007 -0.79963383 -0.15325 -0.33441829 -127.43937 0 736100 -127.43937 -127.43937 9.0700486e-05 0.0012703737 -0.00063969438 -0.00035857785 -127.43937 0 736200 -127.43937 -127.43937 1.844149e-05 1.7615131e-05 1.7606682e-05 2.0102656e-05 -127.43937 0 736236 -127.43937 -127.43937 7.8427687e-05 2.4870805e-05 0.00010991623 0.00010049603 -127.43937 0 Loop time of 1.99663 on 1 procs for 567 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 = -127.433750531 -127.439366046 -127.439366046 Force two-norm initial, final = 0.996488 3.12352e-07 Force max component initial, final = 0.970987 2.26623e-07 Final line search alpha, max atom move = 1 2.26623e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5186 | 1.5186 | 1.5186 | 0.0 | 76.06 Neigh | 0.22747 | 0.22747 | 0.22747 | 0.0 | 11.39 Comm | 0.052898 | 0.052898 | 0.052898 | 0.0 | 2.65 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.03 Other | | 0.1969 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51707 ave 51707 max 51707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51707 Ave neighs/atom = 445.75 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 : 736236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736236 -127.50597 -127.50597 -172.37862 22.450285 -8.664483 -530.92168 -127.50597 0 736300 -127.51299 -127.51299 -5.0380553 16.851602 -10.167722 -21.798046 -127.51299 0 736400 -127.51329 -127.51329 1.8826234 5.7015852 -0.19532621 0.14161106 -127.51329 0 736500 -127.51329 -127.51329 0.85799788 1.9902909 -0.49349201 1.0771947 -127.51329 0 736600 -127.51329 -127.51329 -0.63654941 -0.4985453 -0.67501735 -0.73608557 -127.51329 0 736700 -127.5133 -127.5133 0.16298819 0.27260696 0.14992655 0.066431055 -127.5133 0 736800 -127.5133 -127.5133 0.12523708 0.24621588 0.070038277 0.059457091 -127.5133 0 736900 -127.5133 -127.5133 0.00031589462 -0.036424716 -0.060686857 0.098059257 -127.5133 0 737000 -127.5133 -127.5133 0.17927322 0.20239092 0.1640666 0.17136215 -127.5133 0 737100 -127.5133 -127.5133 0.0018243987 0.0035292949 0.0021000162 -0.00015611506 -127.5133 0 737200 -127.5133 -127.5133 0.0017230353 0.0021582408 0.0015329189 0.0014779461 -127.5133 0 737244 -127.5133 -127.5133 0.00026119091 0.00023449009 0.00021792784 0.00033115481 -127.5133 0 Loop time of 2.79516 on 1 procs for 1008 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 = -127.505972578 -127.513295194 -127.513295194 Force two-norm initial, final = 1.12304 1.33427e-06 Force max component initial, final = 1.09459 6.82747e-07 Final line search alpha, max atom move = 1 6.82747e-07 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2292 | 2.2292 | 2.2292 | 0.0 | 79.75 Neigh | 0.24257 | 0.24257 | 0.24257 | 0.0 | 8.68 Comm | 0.078468 | 0.078468 | 0.078468 | 0.0 | 2.81 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.03 Other | | 0.2436 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51749 ave 51749 max 51749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51749 Ave neighs/atom = 446.112 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 : 737244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737244 -127.58797 -127.58797 -190.22834 16.239629 -7.4763432 -579.44832 -127.58797 0 737300 -127.5966 -127.5966 -5.5552653 -0.10765046 -5.2506454 -11.3075 -127.5966 0 737400 -127.59689 -127.59689 5.7997833 0.57880036 10.511745 6.3088051 -127.59689 0 737500 -127.5969 -127.5969 2.6642969 4.1129126 0.096836617 3.7831415 -127.5969 0 737600 -127.5969 -127.5969 0.36346311 0.56451205 0.22726195 0.29861532 -127.5969 0 737700 -127.5969 -127.5969 -0.0011164497 -0.0060896978 -0.0088387771 0.011579126 -127.5969 0 737800 -127.5969 -127.5969 0.019276234 0.02079369 0.014135951 0.022899061 -127.5969 0 737900 -127.5969 -127.5969 0.00081880321 0.0047681256 0.0017831714 -0.0040948873 -127.5969 0 737939 -127.5969 -127.5969 -0.0041477323 -0.0039124528 -0.0013366815 -0.0071940627 -127.5969 0 Loop time of 2.18527 on 1 procs for 695 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 = -127.587969605 -127.596904051 -127.596904051 Force two-norm initial, final = 1.22524 1.72455e-05 Force max component initial, final = 1.19403 1.48248e-05 Final line search alpha, max atom move = 1 1.48248e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5994 | 1.5994 | 1.5994 | 0.0 | 73.19 Neigh | 0.28867 | 0.28867 | 0.28867 | 0.0 | 13.21 Comm | 0.089801 | 0.089801 | 0.089801 | 0.0 | 4.11 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.03 Other | | 0.2065 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51779 ave 51779 max 51779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51779 Ave neighs/atom = 446.371 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737939 -127.67761 -127.67761 -201.93368 5.247409 -2.5235254 -608.52493 -127.67761 0 738000 -127.68734 -127.68734 -1.9722122 0.23157736 -2.6546459 -3.4935682 -127.68734 0 738100 -127.68764 -127.68764 -5.2202422 -3.5098167 -10.87003 -1.2808797 -127.68764 0 738200 -127.68765 -127.68765 -0.45088452 -0.5122349 -0.52258789 -0.31783077 -127.68765 0 738300 -127.68765 -127.68765 -0.11251488 1.5902973 -1.6901755 -0.23766644 -127.68765 0 738400 -127.68765 -127.68765 -0.028460555 -0.0073411315 -0.57591795 0.49787741 -127.68765 0 738500 -127.68765 -127.68765 0.045805807 0.13483726 -0.071204762 0.073784924 -127.68765 0 738600 -127.68765 -127.68765 -0.00047410811 0.00022054613 -0.00061147705 -0.0010313934 -127.68765 0 738700 -127.68765 -127.68765 -5.6822057e-06 -0.00023793562 -0.00011654486 0.00033743385 -127.68765 0 738800 -127.68765 -127.68765 -1.8311044e-09 -3.3329247e-09 -1.6709795e-09 -4.8940909e-10 -127.68765 0 738888 -127.68765 -127.68765 -5.9878427e-09 -2.4188338e-09 -1.1758377e-08 -3.786317e-09 -127.68765 0 Loop time of 2.90895 on 1 procs for 949 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 = -127.677606569 -127.687648981 -127.687648981 Force two-norm initial, final = 1.28648 2.68906e-11 Force max component initial, final = 1.25326 2.42043e-11 Final line search alpha, max atom move = 1 2.42043e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0717 | 2.0717 | 2.0717 | 0.0 | 71.22 Neigh | 0.34958 | 0.34958 | 0.34958 | 0.0 | 12.02 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 5.30 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.04 Other | | 0.3323 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51771 ave 51771 max 51771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51771 Ave neighs/atom = 446.302 Neighbor list builds = 147 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738888 -127.7704 -127.7704 -205.01396 -13.928762 5.7498105 -606.86293 -127.7704 0 738900 -127.77853 -127.77853 -17.108362 -31.615156 -34.541238 14.831308 -127.77853 0 739000 -127.78052 -127.78052 -3.1666653 9.9430158 -20.225267 0.78225555 -127.78052 0 739100 -127.78056 -127.78056 -0.12054385 -0.090389102 -0.13362888 -0.13761358 -127.78056 0 739200 -127.78056 -127.78056 1.4653323 1.7234422 2.7661156 -0.093560834 -127.78056 0 739300 -127.78056 -127.78056 0.0055432443 0.025349893 0.079458435 -0.088178594 -127.78056 0 739400 -127.78056 -127.78056 0.010249217 -0.0042789392 -0.003890595 0.038917185 -127.78056 0 739500 -127.78056 -127.78056 0.010095689 0.014885769 0.028855582 -0.013454284 -127.78056 0 739600 -127.78056 -127.78056 -9.858307e-05 0.011507832 -0.0052274335 -0.0065761476 -127.78056 0 739634 -127.78056 -127.78056 0.0018187413 0.0025436774 -0.0025082718 0.0054208183 -127.78056 0 Loop time of 2.74138 on 1 procs for 746 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.770398827 -127.780563988 -127.780563988 Force two-norm initial, final = 1.28356 1.4401e-05 Force max component initial, final = 1.24914 1.11588e-05 Final line search alpha, max atom move = 1 1.11588e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0584 | 2.0584 | 2.0584 | 0.0 | 75.09 Neigh | 0.24968 | 0.24968 | 0.24968 | 0.0 | 9.11 Comm | 0.15958 | 0.15958 | 0.15958 | 0.0 | 5.82 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.03 Other | | 0.2727 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51810 ave 51810 max 51810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51810 Ave neighs/atom = 446.638 Neighbor list builds = 121 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 : 739634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739634 -127.85877 -127.85877 -192.08148 -37.664619 18.596142 -557.17595 -127.85877 0 739700 -127.86694 -127.86694 -0.040213318 -22.564083 -2.1882337 24.631676 -127.86694 0 739800 -127.86742 -127.86742 1.3741637 -4.0704582 2.8374968 5.3554524 -127.86742 0 739900 -127.86745 -127.86745 0.73892875 0.0076202576 0.47982496 1.729341 -127.86745 0 740000 -127.86745 -127.86745 0.22015899 0.21016057 -0.0049241692 0.45524058 -127.86745 0 740100 -127.86745 -127.86745 0.037195829 0.007553543 0.027780791 0.076253152 -127.86745 0 740200 -127.86745 -127.86745 0.0031275624 0.0044358646 0.0073452383 -0.0023984157 -127.86745 0 740300 -127.86745 -127.86745 0.0014691203 0.0036884036 -0.00017492812 0.00089388526 -127.86745 0 740362 -127.86745 -127.86745 2.1276014e-05 -0.00023075999 0.0008208498 -0.00052626176 -127.86745 0 Loop time of 2.57899 on 1 procs for 728 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.858766789 -127.867447194 -127.867447194 Force two-norm initial, final = 1.18164 2.09641e-06 Force max component initial, final = 1.14624 1.68786e-06 Final line search alpha, max atom move = 1 1.68786e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9565 | 1.9565 | 1.9565 | 0.0 | 75.86 Neigh | 0.37207 | 0.37207 | 0.37207 | 0.0 | 14.43 Comm | 0.071552 | 0.071552 | 0.071552 | 0.0 | 2.77 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.03 Other | | 0.178 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 Neighbor list builds = 166 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 : 740362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740362 -127.93156 -127.93156 -156.71492 -64.945559 38.906028 -444.10523 -127.93156 0 740400 -127.93658 -127.93658 -4.386198 -6.3297135 -3.0178927 -3.8109876 -127.93658 0 740500 -127.93702 -127.93702 0.27401324 0.13550379 0.7484734 -0.061937458 -127.93702 0 740600 -127.93702 -127.93702 0.2964797 0.86789098 0.41622934 -0.39468122 -127.93702 0 740700 -127.93702 -127.93702 -0.0063783921 0.0019693136 0.0053130899 -0.02641758 -127.93702 0 740800 -127.93702 -127.93702 0.015087684 0.1076776 -0.077271626 0.01485708 -127.93702 0 740900 -127.93702 -127.93702 0.00063751545 0.00072718854 0.00016362953 0.0010217283 -127.93702 0 741000 -127.93702 -127.93702 1.0202236e-05 -3.8171376e-05 -6.4611745e-05 0.00013338983 -127.93702 0 741100 -127.93702 -127.93702 6.7115287e-08 -6.2271777e-07 6.7712104e-07 1.4694259e-07 -127.93702 0 741198 -127.93702 -127.93702 -5.5757191e-09 -7.1961204e-09 -2.2346656e-09 -7.2963714e-09 -127.93702 0 Loop time of 2.4327 on 1 procs for 836 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 = -127.931557193 -127.937023395 -127.937023395 Force two-norm initial, final = 0.952426 2.68244e-11 Force max component initial, final = 0.913179 1.50042e-11 Final line search alpha, max atom move = 1 1.50042e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0819 | 2.0819 | 2.0819 | 0.0 | 85.58 Neigh | 0.10238 | 0.10238 | 0.10238 | 0.0 | 4.21 Comm | 0.04981 | 0.04981 | 0.04981 | 0.0 | 2.05 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.03 Other | | 0.1976 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741198 -127.97613 -127.97613 -94.441732 -87.539995 67.505354 -263.29056 -127.97613 0 741200 -127.97623 -127.97623 -31.60903 -39.173801 -50.140661 -5.5126266 -127.97623 0 741300 -127.97801 -127.97801 -1.0790834 2.7375131 -5.0454258 -0.92933754 -127.97801 0 741400 -127.97802 -127.97802 0.38498591 0.27041994 0.56864693 0.31589087 -127.97802 0 741500 -127.97802 -127.97802 0.033883234 -0.16451556 -0.089482411 0.35564767 -127.97802 0 741600 -127.97802 -127.97802 -0.0038132969 -0.0085440998 0.0025860424 -0.0054818334 -127.97802 0 741700 -127.97802 -127.97802 -5.0760664e-06 -4.9577026e-06 -5.2535728e-06 -5.0169236e-06 -127.97802 0 741785 -127.97802 -127.97802 1.3090543e-09 -7.3052368e-09 1.091932e-08 3.1307924e-10 -127.97802 0 Loop time of 1.92792 on 1 procs for 587 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 = -127.976125704 -127.97802098 -127.97802098 Force two-norm initial, final = 0.601838 3.19872e-11 Force max component initial, final = 0.541182 2.24369e-11 Final line search alpha, max atom move = 1 2.24369e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4741 | 1.4741 | 1.4741 | 0.0 | 76.46 Neigh | 0.099866 | 0.099866 | 0.099866 | 0.0 | 5.18 Comm | 0.11584 | 0.11584 | 0.11584 | 0.0 | 6.01 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.03 Other | | 0.2374 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 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 : 741785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741785 -127.98504 -127.98504 -17.042414 -106.33634 96.34324 -41.134144 -127.98504 0 741800 -127.98511 -127.98511 -2.5587728 -4.2173398 -8.2837836 4.824805 -127.98511 0 741900 -127.98512 -127.98512 0.072836501 0.89242121 -0.13589714 -0.53801457 -127.98512 0 742000 -127.98512 -127.98512 0.35134833 0.092859692 0.38276536 0.57841995 -127.98512 0 742100 -127.98512 -127.98512 0.10385082 -0.087892291 0.45260976 -0.053165017 -127.98512 0 742200 -127.98512 -127.98512 -0.0060461956 -0.020516613 -0.0032798715 0.005657898 -127.98512 0 742300 -127.98512 -127.98512 -0.0060242506 0.0030849085 -0.019937275 -0.0012203855 -127.98512 0 742400 -127.98512 -127.98512 0.00022233029 0.00067394615 -0.00021896289 0.0002120076 -127.98512 0 742500 -127.98512 -127.98512 1.0457428e-05 3.3464401e-05 -1.1799443e-05 9.7073245e-06 -127.98512 0 742600 -127.98512 -127.98512 1.7625388e-09 -1.1098504e-09 -5.9978966e-10 6.9972564e-09 -127.98512 0 742700 -127.98512 -127.98512 -1.5417784e-09 -2.2516717e-10 -3.284224e-09 -1.1159441e-09 -127.98512 0 742728 -127.98512 -127.98512 -4.6182618e-09 2.6198976e-09 -6.4726847e-09 -1.0001998e-08 -127.98512 0 Loop time of 2.6428 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 = -127.98503739 -127.985115758 -127.985115758 Force two-norm initial, final = 0.307533 2.52729e-11 Force max component initial, final = 0.218522 2.05543e-11 Final line search alpha, max atom move = 1 2.05543e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2915 | 2.2915 | 2.2915 | 0.0 | 86.71 Neigh | 0.038381 | 0.038381 | 0.038381 | 0.0 | 1.45 Comm | 0.061438 | 0.061438 | 0.061438 | 0.0 | 2.32 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.04 Other | | 0.2502 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 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 : 742728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742728 -127.96104 -127.96104 53.257233 -117.19214 113.31593 163.6479 -127.96104 0 742800 -127.96175 -127.96175 -2.8898742 -2.32588 -1.3244908 -5.0192517 -127.96175 0 742900 -127.96176 -127.96176 0.077962948 0.09850172 0.046586293 0.08880083 -127.96176 0 743000 -127.96176 -127.96176 0.035111507 0.0095689242 0.061754078 0.034011518 -127.96176 0 743100 -127.96176 -127.96176 -0.0011971762 -0.0016694989 -0.0012526946 -0.00066933515 -127.96176 0 743200 -127.96176 -127.96176 -2.8488498e-06 2.3261321e-06 -1.1310898e-05 4.3821622e-07 -127.96176 0 743300 -127.96176 -127.96176 3.9476853e-07 4.2123749e-08 7.005783e-07 4.4160354e-07 -127.96176 0 743355 -127.96176 -127.96176 -4.9096314e-09 -1.9276757e-09 -2.1535072e-09 -1.0647711e-08 -127.96176 0 Loop time of 2.03142 on 1 procs for 627 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.961040407 -127.961762539 -127.961762539 Force two-norm initial, final = 0.482064 2.42462e-11 Force max component initial, final = 0.336286 2.18793e-11 Final line search alpha, max atom move = 1 2.18793e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5637 | 1.5637 | 1.5637 | 0.0 | 76.97 Neigh | 0.24258 | 0.24258 | 0.24258 | 0.0 | 11.94 Comm | 0.072199 | 0.072199 | 0.072199 | 0.0 | 3.55 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.03 Other | | 0.1522 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 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 : 743355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743355 -127.91545 -127.91545 108.11878 -109.18402 121.25495 312.28543 -127.91545 0 743400 -127.91773 -127.91773 -7.9552153 -5.0837759 1.8900613 -20.671931 -127.91773 0 743500 -127.91786 -127.91786 3.0058357 0.94554165 4.1541072 3.9178582 -127.91786 0 743600 -127.91787 -127.91787 0.23307298 0.099861435 0.6019062 -0.0025487052 -127.91787 0 743700 -127.91787 -127.91787 -0.11904793 0.0045797574 -0.2223238 -0.13939975 -127.91787 0 743800 -127.91787 -127.91787 -0.00068179965 -0.0011609222 -0.020802981 0.019918505 -127.91787 0 743900 -127.91787 -127.91787 -0.00060924496 -0.00098116546 -0.0011039774 0.000257408 -127.91787 0 744000 -127.91787 -127.91787 5.4661645e-05 -0.00028277956 -0.00017593947 0.00062270397 -127.91787 0 744100 -127.91787 -127.91787 -4.2833357e-07 -1.5079602e-05 2.2105982e-05 -8.3113801e-06 -127.91787 0 744200 -127.91787 -127.91787 1.5860201e-08 1.8716454e-08 1.1737776e-08 1.7126373e-08 -127.91787 0 744300 -127.91787 -127.91787 -1.9027766e-09 -4.110846e-09 -2.978382e-09 1.3808983e-09 -127.91787 0 744306 -127.91787 -127.91787 1.5103998e-09 8.3467234e-10 2.5465254e-09 1.1500017e-09 -127.91787 0 Loop time of 2.59627 on 1 procs for 951 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 = -127.915453782 -127.917865754 -127.917865754 Force two-norm initial, final = 0.741625 6.3787e-12 Force max component initial, final = 0.641798 5.23399e-12 Final line search alpha, max atom move = 1 5.23399e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1221 | 2.1221 | 2.1221 | 0.0 | 81.74 Neigh | 0.15285 | 0.15285 | 0.15285 | 0.0 | 5.89 Comm | 0.087573 | 0.087573 | 0.087573 | 0.0 | 3.37 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.04 Other | | 0.2326 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 Neighbor list builds = 111 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744306 -127.86095 -127.86095 138.54462 -98.284762 116.94689 396.97174 -127.86095 0 744400 -127.86453 -127.86453 -1.6110231 -4.9152167 -13.460888 13.543036 -127.86453 0 744500 -127.86456 -127.86456 1.0985184 1.0916347 -0.7586075 2.962528 -127.86456 0 744600 -127.86456 -127.86456 0.59080457 0.81386677 0.7980248 0.16052213 -127.86456 0 744700 -127.86456 -127.86456 -0.0037040387 0.0078922325 0.013595558 -0.032599907 -127.86456 0 744800 -127.86456 -127.86456 -0.0040110541 -0.0021723241 0.0039680723 -0.01382891 -127.86456 0 744865 -127.86456 -127.86456 -0.00021237016 0.0002974888 0.00053836098 -0.0014729603 -127.86456 0 Loop time of 1.89446 on 1 procs for 559 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.860954324 -127.864563617 -127.864563617 Force two-norm initial, final = 0.896361 4.50877e-06 Force max component initial, final = 0.816027 3.02767e-06 Final line search alpha, max atom move = 1 3.02767e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4657 | 1.4657 | 1.4657 | 0.0 | 77.37 Neigh | 0.17364 | 0.17364 | 0.17364 | 0.0 | 9.17 Comm | 0.10154 | 0.10154 | 0.10154 | 0.0 | 5.36 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.03 Other | | 0.1528 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 744865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744865 -127.80668 -127.80668 140.46187 -85.901504 103.50608 403.78103 -127.80668 0 744900 -127.81009 -127.81009 -5.4994791 -14.117381 6.9172884 -9.2983452 -127.81009 0 745000 -127.81041 -127.81041 2.2785717 -4.8080668 8.9856338 2.6581481 -127.81041 0 745100 -127.81043 -127.81043 -1.8504094 -1.5312343 -3.2725751 -0.74741868 -127.81043 0 745200 -127.81043 -127.81043 -0.10150353 -0.03659507 -0.12502644 -0.14288908 -127.81043 0 745300 -127.81043 -127.81043 0.0052864578 0.024412641 0.0063454302 -0.014898698 -127.81043 0 745400 -127.81043 -127.81043 0.0012964009 0.00043316561 0.0011375693 0.0023184676 -127.81043 0 745500 -127.81043 -127.81043 2.111408e-07 3.6649798e-07 -1.4728476e-06 1.739772e-06 -127.81043 0 745566 -127.81043 -127.81043 2.184004e-07 -5.1543107e-07 7.7413839e-07 3.9649387e-07 -127.81043 0 Loop time of 2.33731 on 1 procs for 701 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 = -127.806682386 -127.810430256 -127.810430256 Force two-norm initial, final = 0.897919 2.58592e-09 Force max component initial, final = 0.830265 1.59218e-09 Final line search alpha, max atom move = 1 1.59218e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.82 | 1.82 | 1.82 | 0.0 | 77.87 Neigh | 0.25867 | 0.25867 | 0.25867 | 0.0 | 11.07 Comm | 0.096237 | 0.096237 | 0.096237 | 0.0 | 4.12 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.03 Other | | 0.1615 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51867 ave 51867 max 51867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51867 Ave neighs/atom = 447.129 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 : 745566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745566 -127.75799 -127.75799 127.74128 -72.413638 86.847656 368.78983 -127.75799 0 745600 -127.76082 -127.76082 -2.9761106 -0.49807862 -15.235895 6.805642 -127.76082 0 745700 -127.76108 -127.76108 3.0876892 8.6058218 8.6493053 -7.9920597 -127.76108 0 745800 -127.76109 -127.76109 -0.035746996 -0.050176127 -0.11783224 0.06076738 -127.76109 0 745900 -127.76109 -127.76109 0.03821734 0.08340437 0.03628438 -0.0050367299 -127.76109 0 746000 -127.76109 -127.76109 -0.0018986471 -0.020491851 0.006899092 0.0078968176 -127.76109 0 746100 -127.76109 -127.76109 0.008149376 0.0097000931 0.0054334984 0.0093145366 -127.76109 0 746200 -127.76109 -127.76109 0.00024756767 3.2764804e-05 0.0002584012 0.000451537 -127.76109 0 746300 -127.76109 -127.76109 0.00010887833 9.6349672e-05 -0.00021214436 0.00044242968 -127.76109 0 746397 -127.76109 -127.76109 -4.3334543e-10 1.8081933e-10 -1.3077519e-09 -1.7310366e-10 -127.76109 0 Loop time of 2.79325 on 1 procs for 831 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 = -127.757988456 -127.761090037 -127.761090037 Force two-norm initial, final = 0.814243 4.48364e-12 Force max component initial, final = 0.758549 2.69048e-12 Final line search alpha, max atom move = 1 2.69048e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1983 | 2.1983 | 2.1983 | 0.0 | 78.70 Neigh | 0.2004 | 0.2004 | 0.2004 | 0.0 | 7.17 Comm | 0.080473 | 0.080473 | 0.080473 | 0.0 | 2.88 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.01705 | 0.01705 | 0.01705 | 0.0 | 0.61 Other | | 0.2969 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51796 ave 51796 max 51796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51796 Ave neighs/atom = 446.517 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 : 746397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746397 -127.71749 -127.71749 109.11852 -55.524564 70.142345 312.73777 -127.71749 0 746400 -127.71768 -127.71768 85.291178 51.989157 30.058889 173.82549 -127.71768 0 746500 -127.71968 -127.71968 -3.1945554 -3.9806657 -1.9897854 -3.6132149 -127.71968 0 746600 -127.71969 -127.71969 0.027073249 -0.033524775 -0.0016113722 0.1163559 -127.71969 0 746696 -127.71969 -127.71969 0.0016737538 0.0015435977 0.0016716454 0.0018060185 -127.71969 0 Loop time of 1.04025 on 1 procs for 299 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 = -127.717485534 -127.71969499 -127.71969499 Force two-norm initial, final = 0.68651 9.38049e-06 Force max component initial, final = 0.643438 3.71567e-06 Final line search alpha, max atom move = 1 3.71567e-06 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80004 | 0.80004 | 0.80004 | 0.0 | 76.91 Neigh | 0.13028 | 0.13028 | 0.13028 | 0.0 | 12.52 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 1.97 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.03 Other | | 0.089 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 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 : 746696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746696 -127.68667 -127.68667 84.167974 -41.30801 52.527172 241.28476 -127.68667 0 746700 -127.68688 -127.68688 -132.82848 -224.21149 -225.13491 50.860956 -127.68688 0 746800 -127.68797 -127.68797 -5.517777 -15.581119 1.7980885 -2.7703003 -127.68797 0 746900 -127.68798 -127.68798 -0.14571092 -0.058366529 -0.66195167 0.28318544 -127.68798 0 747000 -127.68798 -127.68798 -0.092329898 -0.022806602 -0.14786803 -0.10631506 -127.68798 0 747100 -127.68798 -127.68798 0.029536181 0.084342324 0.1214573 -0.11719108 -127.68798 0 747200 -127.68798 -127.68798 0.023279791 0.024019356 0.021154216 0.024665803 -127.68798 0 747300 -127.68798 -127.68798 0.013451692 0.012787164 0.023247562 0.0043203497 -127.68798 0 747400 -127.68798 -127.68798 0.00075518128 -0.027660867 -0.0011973121 0.031123723 -127.68798 0 747500 -127.68798 -127.68798 1.604107e-06 -4.0389421e-05 5.1540803e-05 -6.3390607e-06 -127.68798 0 747600 -127.68798 -127.68798 -1.3035128e-06 -4.3891775e-08 -1.1995742e-06 -2.6670725e-06 -127.68798 0 747700 -127.68798 -127.68798 -1.561453e-09 1.0895652e-09 -9.0885011e-09 3.3145768e-09 -127.68798 0 Loop time of 3.27433 on 1 procs for 1004 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 = -127.686669721 -127.687981302 -127.687981302 Force two-norm initial, final = 0.528262 2.19672e-11 Force max component initial, final = 0.496551 1.87068e-11 Final line search alpha, max atom move = 1 1.87068e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6803 | 2.6803 | 2.6803 | 0.0 | 81.86 Neigh | 0.10033 | 0.10033 | 0.10033 | 0.0 | 3.06 Comm | 0.083598 | 0.083598 | 0.083598 | 0.0 | 2.55 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.03 Other | | 0.4088 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 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 : 747700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747700 -127.66615 -127.66615 54.59963 -29.999616 34.161339 159.63717 -127.66615 0 747800 -127.66673 -127.66673 -2.0676549 -1.6327599 -0.68694072 -3.883264 -127.66673 0 747900 -127.66674 -127.66674 0.13414693 0.67456351 0.024567115 -0.29668983 -127.66674 0 748000 -127.66674 -127.66674 -0.3791711 -0.29750541 -1.1312817 0.29127377 -127.66674 0 748100 -127.66674 -127.66674 -1.2420117 -2.1491826 -0.81471744 -0.76213502 -127.66674 0 748200 -127.66674 -127.66674 0.010372046 -0.004344648 0.00076769712 0.034693088 -127.66674 0 748300 -127.66674 -127.66674 -0.00014862066 0.00015819542 -0.00049328259 -0.0001107748 -127.66674 0 748400 -127.66674 -127.66674 -3.8125458e-06 1.9647912e-06 -1.0308546e-05 -3.0938828e-06 -127.66674 0 748500 -127.66674 -127.66674 1.5962407e-09 -3.4835046e-09 -1.4956833e-08 2.3229059e-08 -127.66674 0 748600 -127.66674 -127.66674 -8.9354103e-10 -4.1770534e-10 -4.2458826e-10 -1.8383295e-09 -127.66674 0 748630 -127.66674 -127.66674 4.313515e-10 -2.9717705e-10 1.321647e-09 2.6958454e-10 -127.66674 0 Loop time of 3.01589 on 1 procs for 930 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 = -127.666151142 -127.6667386 -127.6667386 Force two-norm initial, final = 0.350309 3.04562e-12 Force max component initial, final = 0.328588 2.72072e-12 Final line search alpha, max atom move = 1 2.72072e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4651 | 2.4651 | 2.4651 | 0.0 | 81.74 Neigh | 0.096868 | 0.096868 | 0.096868 | 0.0 | 3.21 Comm | 0.10732 | 0.10732 | 0.10732 | 0.0 | 3.56 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.04 Other | | 0.3453 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51780 ave 51780 max 51780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51780 Ave neighs/atom = 446.379 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 : 748630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748630 -127.65619 -127.65619 27.43056 -12.675204 16.201859 78.765023 -127.65619 0 748700 -127.65633 -127.65633 -3.3794862 -2.7663694 -1.5284314 -5.8436579 -127.65633 0 748800 -127.65634 -127.65634 -0.10449719 0.33560249 -0.14212612 -0.50696796 -127.65634 0 748900 -127.65634 -127.65634 0.12875996 0.2839643 0.18957148 -0.087255884 -127.65634 0 749000 -127.65634 -127.65634 -0.0086225546 -0.057287988 0.02853151 0.0028888139 -127.65634 0 749100 -127.65634 -127.65634 1.4272532e-05 -0.00010575048 1.9932031e-05 0.00012863604 -127.65634 0 749200 -127.65634 -127.65634 2.4107286e-05 3.0231541e-05 3.5641722e-05 6.4485942e-06 -127.65634 0 749300 -127.65634 -127.65634 1.7342865e-06 8.900109e-06 3.2710668e-06 -6.9683164e-06 -127.65634 0 749400 -127.65634 -127.65634 -3.856769e-08 -2.1760861e-07 3.0194661e-07 -2.0004107e-07 -127.65634 0 749500 -127.65634 -127.65634 2.9419534e-08 1.102743e-08 3.6414668e-08 4.0816504e-08 -127.65634 0 749600 -127.65634 -127.65634 4.8561465e-10 1.3377502e-10 1.4390446e-09 -1.1597566e-10 -127.65634 0 749615 -127.65634 -127.65634 9.2758464e-10 6.2311629e-10 6.219308e-10 1.5377068e-09 -127.65634 0 Loop time of 3.00209 on 1 procs for 985 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 = -127.656191524 -127.656335682 -127.656335682 Force two-norm initial, final = 0.171818 5.85404e-12 Force max component initial, final = 0.162147 3.16553e-12 Final line search alpha, max atom move = 1 3.16553e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4784 | 2.4784 | 2.4784 | 0.0 | 82.56 Neigh | 0.08535 | 0.08535 | 0.08535 | 0.0 | 2.84 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 3.69 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.04 Other | | 0.3262 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 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 : 749615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749615 -127.65681 -127.65681 -0.96986007 0.47151341 -0.51755421 -2.8635394 -127.65681 0 749700 -127.65681 -127.65681 0.026313817 0.0025717793 0.1151298 -0.038760124 -127.65681 0 749800 -127.65681 -127.65681 -0.0009881897 -8.0224763e-05 -0.00045836486 -0.0024259795 -127.65681 0 749854 -127.65681 -127.65681 0.0016656479 0.0010879285 0.003270552 0.00063846317 -127.65681 0 Loop time of 0.704245 on 1 procs for 239 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 = -127.656805372 -127.656805542 -127.656805542 Force two-norm initial, final = 0.00619376 7.22821e-06 Force max component initial, final = 0.0058953 6.73323e-06 Final line search alpha, max atom move = 1 6.73323e-06 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59548 | 0.59548 | 0.59548 | 0.0 | 84.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012224 | 0.012224 | 0.012224 | 0.0 | 1.74 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.04 Other | | 0.09623 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749854 -127.66802 -127.66802 -29.199616 13.628285 -17.242914 -83.984218 -127.66802 0 749900 -127.66818 -127.66818 2.5215975 0.38529642 0.46638054 6.7131157 -127.66818 0 750000 -127.66819 -127.66819 0.34173659 0.052917647 0.34278148 0.62951065 -127.66819 0 750100 -127.66819 -127.66819 -0.036959207 0.055458876 -0.11662007 -0.049716423 -127.66819 0 750200 -127.66819 -127.66819 0.00099140255 0.049166895 -0.062072252 0.015879565 -127.66819 0 750300 -127.66819 -127.66819 -0.00030808724 -0.0022246605 -0.001015406 0.0023158048 -127.66819 0 750400 -127.66819 -127.66819 -0.00021929395 0.00021085165 0.0027339664 -0.0036026999 -127.66819 0 750500 -127.66819 -127.66819 -0.00010829668 -2.0027553e-05 -0.0017985371 0.0014936747 -127.66819 0 750596 -127.66819 -127.66819 -9.4983815e-10 -2.4901926e-06 2.7793919e-06 -2.9204878e-07 -127.66819 0 Loop time of 2.05604 on 1 procs for 742 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 = -127.668023928 -127.668187425 -127.668187425 Force two-norm initial, final = 0.183007 3.07129e-08 Force max component initial, final = 0.172902 6.02031e-09 Final line search alpha, max atom move = 1 6.02031e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6568 | 1.6568 | 1.6568 | 0.0 | 80.58 Neigh | 0.096042 | 0.096042 | 0.096042 | 0.0 | 4.67 Comm | 0.086929 | 0.086929 | 0.086929 | 0.0 | 4.23 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.04 Other | | 0.2153 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51894 ave 51894 max 51894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51894 Ave neighs/atom = 447.362 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750596 -127.68979 -127.68979 -51.285476 30.126544 -29.393458 -154.58951 -127.68979 0 750600 -127.69005 -127.69005 -16.383857 29.184091 116.18209 -194.51775 -127.69005 0 750700 -127.69039 -127.69039 0.82959017 0.94576249 0.7061343 0.83687372 -127.69039 0 750800 -127.69039 -127.69039 -0.0066352174 -0.03469916 -0.01128712 0.026080628 -127.69039 0 750900 -127.69039 -127.69039 -0.00022774633 0.019736748 0.041006418 -0.061426406 -127.69039 0 751000 -127.69039 -127.69039 -0.00018208116 -0.00033255895 -7.3648734e-05 -0.00014003578 -127.69039 0 751100 -127.69039 -127.69039 -3.1252358e-05 -2.9089953e-05 -3.5841761e-05 -2.882536e-05 -127.69039 0 751200 -127.69039 -127.69039 -1.2345443e-08 4.2334244e-08 -4.6229645e-08 -3.3140927e-08 -127.69039 0 751300 -127.69039 -127.69039 8.3820357e-09 -3.270621e-08 -1.2391982e-08 7.0244299e-08 -127.69039 0 751391 -127.69039 -127.69039 -3.1428125e-09 -4.5452137e-09 -2.0010606e-09 -2.8821633e-09 -127.69039 0 Loop time of 2.36217 on 1 procs for 795 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 = -127.689794677 -127.690392211 -127.690392211 Force two-norm initial, final = 0.338358 1.59285e-11 Force max component initial, final = 0.318237 9.35529e-12 Final line search alpha, max atom move = 1 9.35529e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8119 | 1.8119 | 1.8119 | 0.0 | 76.71 Neigh | 0.20176 | 0.20176 | 0.20176 | 0.0 | 8.54 Comm | 0.077654 | 0.077654 | 0.077654 | 0.0 | 3.29 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.04 Other | | 0.2698 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751391 -127.72176 -127.72176 -78.54814 39.877805 -48.247537 -227.27469 -127.72176 0 751400 -127.72264 -127.72264 -23.183991 -9.8669918 -9.4799325 -50.20505 -127.72264 0 751500 -127.72304 -127.72304 0.85452224 -10.049339 2.6764946 9.9364106 -127.72304 0 751600 -127.72305 -127.72305 -0.38051871 -0.79739986 -0.63361683 0.28946054 -127.72305 0 751700 -127.72305 -127.72305 -0.44276968 -0.65401041 -0.58473444 -0.08956421 -127.72305 0 751800 -127.72305 -127.72305 -0.045873235 -0.046001629 -0.044383901 -0.047234175 -127.72305 0 751900 -127.72305 -127.72305 -1.0974385e-05 0.0041198973 -0.0014238844 -0.0027289361 -127.72305 0 752000 -127.72305 -127.72305 -2.8687723e-06 -0.0001218998 0.00032213454 -0.00020884105 -127.72305 0 752100 -127.72305 -127.72305 3.6768475e-09 1.8251207e-06 -7.836962e-08 -1.7357205e-06 -127.72305 0 752200 -127.72305 -127.72305 -1.2815257e-09 -5.9708813e-10 -1.1352102e-09 -2.1122787e-09 -127.72305 0 752238 -127.72305 -127.72305 -1.0003693e-08 9.7241522e-09 -3.3765563e-08 -5.969668e-09 -127.72305 0 Loop time of 2.39307 on 1 procs for 847 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 = -127.721763476 -127.723054703 -127.723054703 Force two-norm initial, final = 0.497497 9.12549e-11 Force max component initial, final = 0.467806 6.94887e-11 Final line search alpha, max atom move = 1 6.94887e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8921 | 1.8921 | 1.8921 | 0.0 | 79.06 Neigh | 0.17905 | 0.17905 | 0.17905 | 0.0 | 7.48 Comm | 0.068702 | 0.068702 | 0.068702 | 0.0 | 2.87 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.04 Other | | 0.2521 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 752238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752238 -127.76312 -127.76312 -101.30984 52.496119 -66.029731 -290.3959 -127.76312 0 752300 -127.76519 -127.76519 1.2514599 -1.5586559 2.133238 3.1797974 -127.76519 0 752400 -127.76525 -127.76525 0.0097203202 0.041420249 0.022124108 -0.034383396 -127.76525 0 752500 -127.76525 -127.76525 0.10315406 -0.039253866 0.20511033 0.14360573 -127.76525 0 752600 -127.76525 -127.76525 0.011002482 0.0084694374 0.031719656 -0.0071816459 -127.76525 0 752700 -127.76525 -127.76525 0.0018183412 -0.0027215834 0.011540137 -0.0033635298 -127.76525 0 752800 -127.76525 -127.76525 0.00090709593 -0.0044945343 0.00094666822 0.0062691538 -127.76525 0 752900 -127.76525 -127.76525 0.00061089728 -0.00015004823 0.00013511383 0.0018476263 -127.76525 0 752936 -127.76525 -127.76525 0.0016064092 -3.4855956e-05 0.0016155399 0.0032385435 -127.76525 0 Loop time of 2.16646 on 1 procs for 698 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 = -127.763119963 -127.76525438 -127.76525438 Force two-norm initial, final = 0.637919 1.76386e-05 Force max component initial, final = 0.597613 6.66487e-06 Final line search alpha, max atom move = 1 6.66487e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7739 | 1.7739 | 1.7739 | 0.0 | 81.88 Neigh | 0.14203 | 0.14203 | 0.14203 | 0.0 | 6.56 Comm | 0.057045 | 0.057045 | 0.057045 | 0.0 | 2.63 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.03 Other | | 0.1925 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752936 -127.81232 -127.81232 -117.28018 62.546821 -79.491912 -334.89546 -127.81232 0 753000 -127.81518 -127.81518 1.5971747 0.35094666 2.8630778 1.5774995 -127.81518 0 753100 -127.81526 -127.81526 0.0069297169 -0.14078764 0.11237982 0.049196972 -127.81526 0 753200 -127.81526 -127.81526 -0.12332386 -0.23800033 -0.040850862 -0.0911204 -127.81526 0 753300 -127.81526 -127.81526 0.13036499 -0.048914252 -0.069244153 0.50925338 -127.81526 0 753400 -127.81526 -127.81526 -0.049771314 -0.1043521 -0.12948693 0.084525086 -127.81526 0 753500 -127.81526 -127.81526 -0.00019856875 -0.00040906318 -0.0016149482 0.0014283051 -127.81526 0 753600 -127.81526 -127.81526 -2.6431049e-06 -5.8417504e-06 6.3752851e-06 -8.4628494e-06 -127.81526 0 753650 -127.81526 -127.81526 -2.0245185e-08 4.9962373e-07 4.5058258e-07 -1.0109419e-06 -127.81526 0 Loop time of 2.22394 on 1 procs for 714 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 = -127.812316166 -127.815261847 -127.815261847 Force two-norm initial, final = 0.738258 5.71009e-09 Force max component initial, final = 0.689017 2.08e-09 Final line search alpha, max atom move = 1 2.08e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7448 | 1.7448 | 1.7448 | 0.0 | 78.46 Neigh | 0.24437 | 0.24437 | 0.24437 | 0.0 | 10.99 Comm | 0.057487 | 0.057487 | 0.057487 | 0.0 | 2.58 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.03 Other | | 0.1764 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51982 ave 51982 max 51982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51982 Ave neighs/atom = 448.121 Neighbor list builds = 113 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 : 753650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753650 -127.86635 -127.86635 -124.84674 76.775737 -91.937474 -359.37848 -127.86635 0 753700 -127.86963 -127.86963 -17.692015 -25.011904 -10.217471 -17.846669 -127.86963 0 753800 -127.8698 -127.8698 -1.4232848 -1.7942303 -2.8289638 0.35333964 -127.8698 0 753900 -127.8698 -127.8698 1.4293492 1.0415338 0.73522005 2.5112939 -127.8698 0 754000 -127.8698 -127.8698 -0.6997647 -1.3280862 -0.5196107 -0.25159721 -127.8698 0 754100 -127.8698 -127.8698 -0.0041242837 -0.0056476921 0.026758283 -0.033483442 -127.8698 0 754200 -127.8698 -127.8698 0.027780525 0.01989976 0.033397395 0.03004442 -127.8698 0 754227 -127.8698 -127.8698 -0.021833882 -0.024544655 -0.034817378 -0.0061396138 -127.8698 0 Loop time of 1.81559 on 1 procs for 577 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 = -127.866349838 -127.869799212 -127.869799212 Force two-norm initial, final = 0.79907 0.000107264 Force max component initial, final = 0.739175 7.15965e-05 Final line search alpha, max atom move = 1 7.15965e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3677 | 1.3677 | 1.3677 | 0.0 | 75.33 Neigh | 0.18243 | 0.18243 | 0.18243 | 0.0 | 10.05 Comm | 0.06275 | 0.06275 | 0.06275 | 0.0 | 3.46 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.03 Other | | 0.202 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52018 ave 52018 max 52018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52018 Ave neighs/atom = 448.431 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754227 -127.91973 -127.91973 -118.08962 90.568682 -102.45696 -342.38057 -127.91973 0 754300 -127.92289 -127.92289 -1.1280797 -2.8218548 3.2453528 -3.8077372 -127.92289 0 754400 -127.92298 -127.92298 -0.34820625 -2.8768698 -0.27046514 2.1027162 -127.92298 0 754500 -127.92298 -127.92298 -0.0101392 0.017483 -0.11185699 0.063956389 -127.92298 0 754600 -127.92298 -127.92298 -0.013118262 0.019388404 -0.05210977 -0.0066334183 -127.92298 0 754700 -127.92298 -127.92298 0.011188511 0.0080907567 0.017986538 0.0074882381 -127.92298 0 754800 -127.92298 -127.92298 0.0015183279 0.0017442474 0.0006863292 0.0021244071 -127.92298 0 754894 -127.92298 -127.92298 0.00056418368 0.00047322377 -0.0016270648 0.002846392 -127.92298 0 Loop time of 2.01185 on 1 procs for 667 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 = -127.919734184 -127.92298104 -127.92298104 Force two-norm initial, final = 0.777502 6.95795e-06 Force max component initial, final = 0.703998 5.8531e-06 Final line search alpha, max atom move = 1 5.8531e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5462 | 1.5462 | 1.5462 | 0.0 | 76.85 Neigh | 0.29485 | 0.29485 | 0.29485 | 0.0 | 14.66 Comm | 0.044458 | 0.044458 | 0.044458 | 0.0 | 2.21 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.04 Other | | 0.1254 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52018 ave 52018 max 52018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52018 Ave neighs/atom = 448.431 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754894 -127.96384 -127.96384 -96.716703 98.770533 -109.39729 -279.52336 -127.96384 0 754900 -127.96527 -127.96527 -60.460601 -45.311834 -92.790893 -43.279078 -127.96527 0 755000 -127.966 -127.966 16.135763 7.4910457 14.317088 26.599156 -127.966 0 755100 -127.96601 -127.96601 -0.17730459 0.58033165 -0.38735959 -0.72488585 -127.96601 0 755200 -127.96601 -127.96601 0.056694373 -0.05068861 0.018283013 0.20248872 -127.96601 0 755300 -127.96601 -127.96601 -0.011942079 -0.016273023 -0.030570781 0.011017567 -127.96601 0 755400 -127.96601 -127.96601 0.00013052983 -0.00035673013 0.00039615197 0.00035216765 -127.96601 0 755500 -127.96601 -127.96601 3.5997805e-05 -1.5867576e-05 0.00040362939 -0.0002797684 -127.96601 0 755600 -127.96601 -127.96601 1.5434977e-05 1.5959815e-05 1.5526976e-05 1.4818141e-05 -127.96601 0 755700 -127.96601 -127.96601 2.820144e-09 1.2419749e-08 -2.5176123e-08 2.1216806e-08 -127.96601 0 755733 -127.96601 -127.96601 7.2514099e-10 -8.4051415e-10 2.8658862e-10 2.7293485e-09 -127.96601 0 Loop time of 1.78126 on 1 procs for 839 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 = -127.963843571 -127.966009631 -127.966009631 Force two-norm initial, final = 0.664784 1.21899e-11 Force max component initial, final = 0.574588 5.6108e-12 Final line search alpha, max atom move = 1 5.6108e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4246 | 1.4246 | 1.4246 | 0.0 | 79.98 Neigh | 0.13293 | 0.13293 | 0.13293 | 0.0 | 7.46 Comm | 0.091513 | 0.091513 | 0.091513 | 0.0 | 5.14 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.05 Other | | 0.1311 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755733 -127.98708 -127.98708 -48.87239 106.77189 -106.84127 -146.5478 -127.98708 0 755800 -127.98767 -127.98767 -1.982029 -2.5014658 -2.1833632 -1.261258 -127.98767 0 755900 -127.9877 -127.9877 -0.19699967 -0.12587979 -0.48351321 0.018394 -127.9877 0 756000 -127.9877 -127.9877 -0.26277749 -0.51068161 -0.38945562 0.11180475 -127.9877 0 756100 -127.9877 -127.9877 -0.041865609 -0.067127168 0.032404838 -0.090874496 -127.9877 0 756200 -127.9877 -127.9877 0.00081024885 -0.00031823562 8.7958535e-05 0.0026610236 -127.9877 0 756214 -127.9877 -127.9877 0.00029586566 0.0041258727 -0.00099963064 -0.0022386451 -127.9877 0 Loop time of 1.09356 on 1 procs for 481 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 = -127.987084695 -127.987696518 -127.987696518 Force two-norm initial, final = 0.438824 1.09897e-05 Force max component initial, final = 0.301177 8.47666e-06 Final line search alpha, max atom move = 1 8.47666e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83764 | 0.83764 | 0.83764 | 0.0 | 76.60 Neigh | 0.11684 | 0.11684 | 0.11684 | 0.0 | 10.68 Comm | 0.02928 | 0.02928 | 0.02928 | 0.0 | 2.68 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.04 Other | | 0.1092 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52039 ave 52039 max 52039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52039 Ave neighs/atom = 448.612 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 : 756214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756214 -127.97819 -127.97819 24.243099 107.19214 -93.646227 59.183383 -127.97819 0 756300 -127.97831 -127.97831 -1.469422 -1.7482843 1.5291661 -4.1891477 -127.97831 0 756400 -127.97831 -127.97831 -0.40761972 -0.49358646 -0.45681794 -0.27245476 -127.97831 0 756500 -127.97831 -127.97831 -0.082491542 0.14682151 -0.14602771 -0.24826843 -127.97831 0 756600 -127.97831 -127.97831 -0.10742671 -0.030380361 -0.12852964 -0.16337013 -127.97831 0 756700 -127.97831 -127.97831 0.0010788228 -0.010140953 0.0049688836 0.0084085374 -127.97831 0 756800 -127.97831 -127.97831 0.0024486278 0.032681277 -0.025011673 -0.00032372058 -127.97831 0 756900 -127.97831 -127.97831 4.3005221e-05 -0.00013131682 -0.00055155545 0.00081188794 -127.97831 0 757000 -127.97831 -127.97831 3.9105131e-09 -6.697686e-09 2.7261074e-09 1.5703118e-08 -127.97831 0 757094 -127.97831 -127.97831 9.4992865e-10 2.4881577e-09 1.0759042e-09 -7.1427591e-10 -127.97831 0 Loop time of 1.83572 on 1 procs for 880 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 = -127.978193471 -127.978311112 -127.978311112 Force two-norm initial, final = 0.318184 1.87407e-11 Force max component initial, final = 0.220272 5.1125e-12 Final line search alpha, max atom move = 1 5.1125e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5311 | 1.5311 | 1.5311 | 0.0 | 83.41 Neigh | 0.033686 | 0.033686 | 0.033686 | 0.0 | 1.84 Comm | 0.075673 | 0.075673 | 0.075673 | 0.0 | 4.12 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.05 Other | | 0.1942 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52031 ave 52031 max 52031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52031 Ave neighs/atom = 448.543 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 : 757094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757094 -127.93267 -127.93267 109.99376 96.866419 -71.067614 304.18249 -127.93267 0 757100 -127.93415 -127.93415 -47.832703 23.608148 -135.51031 -31.595947 -127.93415 0 757200 -127.93489 -127.93489 1.2789851 -4.6749416 5.8239461 2.6879508 -127.93489 0 757300 -127.93491 -127.93491 0.25399931 0.30674623 0.024335821 0.43091587 -127.93491 0 757400 -127.93491 -127.93491 0.010166602 -0.29227208 -0.039442947 0.36221483 -127.93491 0 757500 -127.93491 -127.93491 0.00012031702 -0.0041418989 0.0039803816 0.00052246834 -127.93491 0 757600 -127.93491 -127.93491 -0.0005005229 0.00064039146 0.0001527909 -0.0022947511 -127.93491 0 757700 -127.93491 -127.93491 -1.7301956e-05 -2.7714895e-05 1.2011877e-05 -3.6202849e-05 -127.93491 0 757800 -127.93491 -127.93491 8.4218965e-07 9.3958859e-07 9.4305314e-07 6.4392722e-07 -127.93491 0 757862 -127.93491 -127.93491 -3.017253e-09 -3.1861546e-08 1.6736368e-08 6.0734184e-09 -127.93491 0 Loop time of 2.11378 on 1 procs for 768 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 = -127.93266888 -127.934907463 -127.934907463 Force two-norm initial, final = 0.68953 8.36763e-11 Force max component initial, final = 0.625104 6.5488e-11 Final line search alpha, max atom move = 1 6.5488e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6644 | 1.6644 | 1.6644 | 0.0 | 78.74 Neigh | 0.16461 | 0.16461 | 0.16461 | 0.0 | 7.79 Comm | 0.063595 | 0.063595 | 0.063595 | 0.0 | 3.01 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.04 Other | | 0.2202 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51999 ave 51999 max 51999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51999 Ave neighs/atom = 448.267 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 : 757862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757862 -127.85716 -127.85716 188.64073 78.064559 -44.073094 531.93073 -127.85716 0 757900 -127.86304 -127.86304 -5.3881304 -2.4749815 2.7931993 -16.482609 -127.86304 0 758000 -127.86353 -127.86353 -1.60475 -4.1245954 -0.0043983846 -0.68525632 -127.86353 0 758100 -127.86355 -127.86355 1.493365 0.91225364 0.72347866 2.8443628 -127.86355 0 758200 -127.86355 -127.86355 -0.17605246 -0.21641171 -0.13351514 -0.17823054 -127.86355 0 758300 -127.86355 -127.86355 0.019922274 0.0041795575 -0.010277389 0.065864655 -127.86355 0 758400 -127.86355 -127.86355 0.16244189 0.17334297 0.2384273 0.075555395 -127.86355 0 758500 -127.86355 -127.86355 0.017394529 -0.01853521 0.054292208 0.016426588 -127.86355 0 758600 -127.86355 -127.86355 -0.11418764 -0.18227089 -0.13442706 -0.025864963 -127.86355 0 758700 -127.86355 -127.86355 -0.00034825463 -0.00018676229 -4.4658056e-05 -0.00081334354 -127.86355 0 758800 -127.86355 -127.86355 6.7665141e-05 1.1572956e-05 -0.00010905839 0.00030048086 -127.86355 0 758900 -127.86355 -127.86355 6.8235176e-07 2.5533926e-06 -6.9921555e-06 6.4858181e-06 -127.86355 0 759000 -127.86355 -127.86355 8.7689607e-09 -1.5079695e-08 2.0244058e-08 2.1142519e-08 -127.86355 0 759090 -127.86355 -127.86355 -7.0278829e-10 -6.2361112e-10 -2.1474618e-11 -1.4632791e-09 -127.86355 0 Loop time of 2.47027 on 1 procs for 1228 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 = -127.857155817 -127.863549736 -127.863549736 Force two-norm initial, final = 1.14042 4.12148e-12 Force max component initial, final = 1.09338 3.0075e-12 Final line search alpha, max atom move = 1 3.0075e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0361 | 2.0361 | 2.0361 | 0.0 | 82.42 Neigh | 0.11802 | 0.11802 | 0.11802 | 0.0 | 4.78 Comm | 0.078247 | 0.078247 | 0.078247 | 0.0 | 3.17 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.05 Other | | 0.2364 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 759090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759090 -127.7655 -127.7655 237.46403 46.425967 -23.417627 689.38374 -127.7655 0 759100 -127.77363 -127.77363 -125.09369 -243.5749 -51.590518 -80.115642 -127.77363 0 759200 -127.77554 -127.77554 -16.373083 -24.529996 -5.1228419 -19.46641 -127.77554 0 759300 -127.77565 -127.77565 0.17232243 -0.28152461 0.15236793 0.64612397 -127.77565 0 759400 -127.77566 -127.77566 0.20669264 -0.42809059 0.88909765 0.15907086 -127.77566 0 759500 -127.77566 -127.77566 0.0052437039 0.0022270704 0.023211999 -0.0097079578 -127.77566 0 759600 -127.77566 -127.77566 0.012958251 0.001405703 0.03347693 0.0039921205 -127.77566 0 759700 -127.77566 -127.77566 -0.00036949731 0.0066386801 0.0056211981 -0.01336837 -127.77566 0 759800 -127.77566 -127.77566 -0.055143024 -0.040162988 -0.043523205 -0.08174288 -127.77566 0 759900 -127.77566 -127.77566 0.00016469592 0.00022743117 0.00041244071 -0.00014578413 -127.77566 0 760000 -127.77566 -127.77566 4.5399446e-05 0.00018514207 5.5563959e-05 -0.00010450769 -127.77566 0 760057 -127.77566 -127.77566 -0.0001152696 -5.2087767e-05 -0.00017835341 -0.00011536762 -127.77566 0 Loop time of 2.46144 on 1 procs for 967 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 = -127.765495959 -127.775655447 -127.775655447 Force two-norm initial, final = 1.46189 4.51299e-07 Force max component initial, final = 1.41757 3.66922e-07 Final line search alpha, max atom move = 1 3.66922e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9802 | 1.9802 | 1.9802 | 0.0 | 80.45 Neigh | 0.11262 | 0.11262 | 0.11262 | 0.0 | 4.58 Comm | 0.089968 | 0.089968 | 0.089968 | 0.0 | 3.66 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.04 Other | | 0.2775 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 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 : 760057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760057 -127.67048 -127.67048 255.41936 16.240186 -5.6477789 755.66567 -127.67048 0 760100 -127.68162 -127.68162 6.3931682 -17.879976 109.68396 -72.624482 -127.68162 0 760200 -127.6823 -127.6823 -1.0821221 -5.2055718 5.5947179 -3.6355123 -127.6823 0 760300 -127.68236 -127.68236 -0.3195266 -0.42425242 -0.45946272 -0.074864654 -127.68236 0 760400 -127.68236 -127.68236 0.099636572 0.10020744 0.16226022 0.036442054 -127.68236 0 760500 -127.68236 -127.68236 -0.0092754399 -0.013848282 -0.0049210995 -0.0090569384 -127.68236 0 760600 -127.68236 -127.68236 0.00091218939 0.0040423008 -0.0060369072 0.0047311746 -127.68236 0 760700 -127.68236 -127.68236 -0.00083398994 -0.0010949327 -0.00072661333 -0.0006804238 -127.68236 0 760800 -127.68236 -127.68236 -5.7354901e-06 -9.922759e-06 -1.99354e-06 -5.2901715e-06 -127.68236 0 760899 -127.68236 -127.68236 1.0766772e-09 -4.5343557e-09 7.9927725e-09 -2.2838531e-10 -127.68236 0 Loop time of 2.61016 on 1 procs for 842 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 = -127.670480262 -127.682362995 -127.682362995 Force two-norm initial, final = 1.59858 3.928e-11 Force max component initial, final = 1.55463 1.64518e-11 Final line search alpha, max atom move = 1 1.64518e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0958 | 2.0958 | 2.0958 | 0.0 | 80.29 Neigh | 0.22204 | 0.22204 | 0.22204 | 0.0 | 8.51 Comm | 0.062563 | 0.062563 | 0.062563 | 0.0 | 2.40 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.04 Other | | 0.2287 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 139 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760899 -127.58016 -127.58016 251.17332 -6.5672194 4.2506841 755.8365 -127.58016 0 760900 -127.58078 -127.58078 -151.43773 -186.71877 -177.46547 -90.128969 -127.58078 0 761000 -127.59166 -127.59166 -6.0574673 -11.978962 5.6836825 -11.877122 -127.59166 0 761100 -127.5918 -127.5918 -0.76896555 -2.054398 -0.37752266 0.12502406 -127.5918 0 761200 -127.5918 -127.5918 1.2604456 2.2115474 1.2356076 0.33418171 -127.5918 0 761300 -127.5918 -127.5918 0.026044502 0.15681672 -0.083500365 0.0048171561 -127.5918 0 761400 -127.5918 -127.5918 0.0011655505 -0.0005581053 0.0064264796 -0.0023717226 -127.5918 0 761500 -127.5918 -127.5918 0.00012279309 0.00016316299 -0.00030357488 0.00050879116 -127.5918 0 761561 -127.5918 -127.5918 -0.0005282067 -0.0011750118 -0.00042535329 1.5744964e-05 -127.5918 0 Loop time of 1.71346 on 1 procs for 662 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 = -127.580161978 -127.591803983 -127.591803983 Force two-norm initial, final = 1.59826 2.58622e-06 Force max component initial, final = 1.55583 2.4203e-06 Final line search alpha, max atom move = 1 2.4203e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2252 | 1.2252 | 1.2252 | 0.0 | 71.50 Neigh | 0.22709 | 0.22709 | 0.22709 | 0.0 | 13.25 Comm | 0.057681 | 0.057681 | 0.057681 | 0.0 | 3.37 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.04 Other | | 0.2026 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51783 ave 51783 max 51783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51783 Ave neighs/atom = 446.405 Neighbor list builds = 133 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761561 -127.49837 -127.49837 232.92159 -21.695595 9.2359145 711.22444 -127.49837 0 761600 -127.508 -127.508 0.022019818 -6.4483747 1.2648376 5.2495966 -127.508 0 761700 -127.50856 -127.50856 11.844859 15.089509 9.0490839 11.395984 -127.50856 0 761800 -127.50858 -127.50858 -0.01032579 0.32854912 0.3253831 -0.68490959 -127.50858 0 761900 -127.50858 -127.50858 -0.35819727 -0.2583774 -0.51569619 -0.30051821 -127.50858 0 762000 -127.50859 -127.50859 -0.041104523 -0.015126727 -0.04457604 -0.063610801 -127.50859 0 762100 -127.50859 -127.50859 -0.015489385 -0.0079439713 -0.038639149 0.00011496556 -127.50859 0 762200 -127.50859 -127.50859 -0.018829767 -0.01947079 -0.011684432 -0.02533408 -127.50859 0 762300 -127.50859 -127.50859 0.015371613 0.067442545 -0.056403352 0.035075646 -127.50859 0 762400 -127.50859 -127.50859 0.00056155337 0.00096757664 -0.00058300815 0.0013000916 -127.50859 0 762500 -127.50859 -127.50859 0.0013522937 9.5971226e-05 0.0018294224 0.0021314875 -127.50859 0 762566 -127.50859 -127.50859 0.00015774867 0.00018350463 0.0001634213 0.00012632008 -127.50859 0 Loop time of 1.94422 on 1 procs for 1005 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 = -127.498367147 -127.508585047 -127.508585047 Force two-norm initial, final = 1.50419 7.93125e-07 Force max component initial, final = 1.46482 3.78183e-07 Final line search alpha, max atom move = 1 3.78183e-07 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4195 | 1.4195 | 1.4195 | 0.0 | 73.01 Neigh | 0.23537 | 0.23537 | 0.23537 | 0.0 | 12.11 Comm | 0.10805 | 0.10805 | 0.10805 | 0.0 | 5.56 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.05 Other | | 0.18 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51770 ave 51770 max 51770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51770 Ave neighs/atom = 446.293 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762566 -127.4887 -127.4887 50.357677 11.974533 -16.594112 155.69261 -127.4887 0 762600 -127.4892 -127.4892 -0.18643947 -1.5468663 0.022805951 0.96474192 -127.4892 0 762700 -127.48924 -127.48924 -0.04448695 -0.060956556 -0.093135526 0.020631232 -127.48924 0 762800 -127.48924 -127.48924 0.2694448 -0.04551424 0.64069467 0.21315397 -127.48924 0 762900 -127.48924 -127.48924 0.025057225 0.080735329 -0.026449119 0.020885466 -127.48924 0 762940 -127.48924 -127.48924 -0.0039208357 -0.0014239918 -0.0010619329 -0.0092765825 -127.48924 0 Loop time of 1.15201 on 1 procs for 374 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 = -127.488703015 -127.489242609 -127.489242609 Force two-norm initial, final = 0.331763 3.86069e-05 Force max component initial, final = 0.320834 1.9116e-05 Final line search alpha, max atom move = 1 1.9116e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95183 | 0.95183 | 0.95183 | 0.0 | 82.62 Neigh | 0.074833 | 0.074833 | 0.074833 | 0.0 | 6.50 Comm | 0.036851 | 0.036851 | 0.036851 | 0.0 | 3.20 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.04 Other | | 0.08791 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51754 ave 51754 max 51754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51754 Ave neighs/atom = 446.155 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 : 762940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762940 -127.40743 -127.40743 210.93844 -24.234251 7.7721627 649.27742 -127.40743 0 763000 -127.41552 -127.41552 3.8120245 -0.57369416 0.84915118 11.160617 -127.41552 0 763100 -127.41578 -127.41578 3.4745876 2.9717963 6.9880273 0.46393922 -127.41578 0 763200 -127.41578 -127.41578 -0.62192235 0.38739995 -2.2141235 -0.039043469 -127.41578 0 763300 -127.41578 -127.41578 -0.18207721 -0.92424233 0.14045871 0.23755197 -127.41578 0 763400 -127.41578 -127.41578 -0.012523056 -0.0067896108 -0.025892397 -0.0048871592 -127.41578 0 763500 -127.41578 -127.41578 -0.012616041 -0.0042057669 -0.03931554 0.0056731832 -127.41578 0 763600 -127.41578 -127.41578 -0.00073174762 -0.0012535529 -0.0032319586 0.0022902687 -127.41578 0 763700 -127.41578 -127.41578 5.2632205e-05 5.2354113e-05 4.6703001e-05 5.8839502e-05 -127.41578 0 763800 -127.41578 -127.41578 3.9353777e-07 -3.1906925e-06 -3.7859337e-06 8.1572395e-06 -127.41578 0 763900 -127.41578 -127.41578 -5.9220185e-10 -2.4413521e-07 -4.7030499e-09 2.4706165e-07 -127.41578 0 763991 -127.41578 -127.41578 -6.1452596e-10 -1.2987458e-09 -1.6832539e-09 1.1384219e-09 -127.41578 0 Loop time of 2.34547 on 1 procs for 1051 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 = -127.407426191 -127.415780126 -127.415780126 Force two-norm initial, final = 1.37272 5.86872e-12 Force max component initial, final = 1.33814 3.4707e-12 Final line search alpha, max atom move = 1 3.4707e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9036 | 1.9036 | 1.9036 | 0.0 | 81.16 Neigh | 0.1211 | 0.1211 | 0.1211 | 0.0 | 5.16 Comm | 0.073756 | 0.073756 | 0.073756 | 0.0 | 3.14 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.05 Other | | 0.2455 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763991 -127.34696 -127.34696 175.77363 -35.082135 7.6997741 554.70326 -127.34696 0 764000 -127.35177 -127.35177 151.76119 289.52672 -22.533883 188.29072 -127.35177 0 764100 -127.35315 -127.35315 24.068465 19.429049 17.201548 35.574797 -127.35315 0 764200 -127.35317 -127.35317 -0.13213175 0.47086656 0.3086013 -1.1758631 -127.35317 0 764300 -127.35317 -127.35317 -0.20346315 0.41596271 -0.79101956 -0.23533261 -127.35317 0 764400 -127.35317 -127.35317 0.041174168 0.039340832 0.027070705 0.057110967 -127.35317 0 764441 -127.35317 -127.35317 -0.0081158852 0.0014630193 -0.011920383 -0.013890292 -127.35317 0 Loop time of 1.51537 on 1 procs for 450 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.346961967 -127.353174275 -127.353174275 Force two-norm initial, final = 1.17457 4.94607e-05 Force max component initial, final = 1.14381 2.86418e-05 Final line search alpha, max atom move = 1 2.86418e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1955 | 1.1955 | 1.1955 | 0.0 | 78.89 Neigh | 0.16185 | 0.16185 | 0.16185 | 0.0 | 10.68 Comm | 0.074206 | 0.074206 | 0.074206 | 0.0 | 4.90 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.03 Other | | 0.08312 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51630 ave 51630 max 51630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51630 Ave neighs/atom = 445.086 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 : 764441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764441 -127.29692 -127.29692 145.22945 -34.308912 6.6727328 463.32454 -127.29692 0 764500 -127.30116 -127.30116 -20.170874 -19.367322 -11.954617 -29.190681 -127.30116 0 764600 -127.3013 -127.3013 1.274256 -1.1327285 0.68055823 4.2749384 -127.3013 0 764700 -127.3013 -127.3013 -0.0040984749 0.22389072 -0.10884665 -0.12733949 -127.3013 0 764800 -127.3013 -127.3013 0.49572982 0.51492923 0.34212741 0.63013281 -127.3013 0 764900 -127.3013 -127.3013 -0.0012605702 -0.0014942483 0.00099848018 -0.0032859423 -127.3013 0 765000 -127.3013 -127.3013 -2.1389694e-06 1.1541593e-05 -3.4991886e-05 1.7033384e-05 -127.3013 0 765100 -127.3013 -127.3013 -1.9438399e-07 -2.1005455e-07 6.4798244e-08 -4.3789565e-07 -127.3013 0 765200 -127.3013 -127.3013 4.5878334e-09 -1.8783217e-09 7.9554135e-09 7.6864086e-09 -127.3013 0 765300 -127.3013 -127.3013 -4.5748553e-10 -8.1032888e-10 -1.9610791e-09 1.3989514e-09 -127.3013 0 765336 -127.3013 -127.3013 7.8387424e-09 8.6582116e-09 8.146488e-09 6.7115277e-09 -127.3013 0 Loop time of 2.74619 on 1 procs for 895 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 = -127.296921646 -127.301304922 -127.301304922 Force two-norm initial, final = 0.981708 3.10378e-11 Force max component initial, final = 0.955808 1.78689e-11 Final line search alpha, max atom move = 1 1.78689e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1927 | 2.1927 | 2.1927 | 0.0 | 79.85 Neigh | 0.22632 | 0.22632 | 0.22632 | 0.0 | 8.24 Comm | 0.096764 | 0.096764 | 0.096764 | 0.0 | 3.52 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.04 Other | | 0.2291 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51626 ave 51626 max 51626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51626 Ave neighs/atom = 445.052 Neighbor list builds = 119 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 : 765336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765336 -127.25686 -127.25686 115.20825 -30.873588 4.8914159 371.60693 -127.25686 0 765400 -127.25964 -127.25964 -8.976431 -22.904982 2.0225183 -6.046829 -127.25964 0 765500 -127.25973 -127.25973 0.98815478 0.23468333 -0.21070612 2.9404871 -127.25973 0 765600 -127.25973 -127.25973 -0.048151145 0.33746656 -0.073182866 -0.40873713 -127.25973 0 765700 -127.25973 -127.25973 0.54784593 0.35581237 0.88939732 0.39832809 -127.25973 0 765800 -127.25973 -127.25973 0.00059992574 -0.0010045916 -0.00081597736 0.0036203462 -127.25973 0 765900 -127.25973 -127.25973 3.7976874e-05 0.00014365406 8.2477568e-05 -0.00011220101 -127.25973 0 766000 -127.25973 -127.25973 2.601505e-09 8.3225701e-09 6.1849704e-11 -5.7990471e-10 -127.25973 0 766100 -127.25973 -127.25973 -2.8837919e-10 -5.563949e-09 3.313513e-09 1.3852984e-09 -127.25973 0 766127 -127.25973 -127.25973 9.8467167e-09 -3.6428842e-09 1.3540907e-08 1.9642128e-08 -127.25973 0 Loop time of 2.28815 on 1 procs for 791 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 = -127.256864748 -127.259729301 -127.259729301 Force two-norm initial, final = 0.787923 5.00661e-11 Force max component initial, final = 0.766894 4.0536e-11 Final line search alpha, max atom move = 1 4.0536e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8489 | 1.8489 | 1.8489 | 0.0 | 80.80 Neigh | 0.1184 | 0.1184 | 0.1184 | 0.0 | 5.17 Comm | 0.042601 | 0.042601 | 0.042601 | 0.0 | 1.86 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.04 Other | | 0.2772 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51634 ave 51634 max 51634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51634 Ave neighs/atom = 445.121 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 : 766127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766127 -127.22638 -127.22638 84.936089 -29.305949 3.2154887 280.89873 -127.22638 0 766200 -127.22801 -127.22801 -4.3335025 -22.732115 -17.212142 26.943749 -127.22801 0 766300 -127.22805 -127.22805 0.12258013 2.1654734 -0.79564839 -1.0020847 -127.22805 0 766400 -127.22805 -127.22805 0.1812199 0.59700788 -0.0067904968 -0.046557678 -127.22805 0 766500 -127.22805 -127.22805 -0.34388719 -0.029473991 -0.33549893 -0.66668865 -127.22805 0 766600 -127.22805 -127.22805 0.051081005 -0.038323665 0.0041766007 0.18739008 -127.22805 0 766700 -127.22805 -127.22805 0.035091612 0.035143886 0.043158807 0.026972143 -127.22805 0 766800 -127.22805 -127.22805 -0.0020166309 0.047126768 0.0082496055 -0.061426266 -127.22805 0 766900 -127.22805 -127.22805 0.00057899507 -0.00091595149 0.0069143996 -0.0042614628 -127.22805 0 767000 -127.22805 -127.22805 0.00015705706 0.00015221777 0.00019667168 0.00012228172 -127.22805 0 767100 -127.22805 -127.22805 3.5016724e-05 3.4793338e-05 3.4113373e-05 3.6143461e-05 -127.22805 0 767200 -127.22805 -127.22805 -1.2181651e-06 -1.208139e-06 -1.247667e-06 -1.1986892e-06 -127.22805 0 767300 -127.22805 -127.22805 -2.4642121e-08 -7.5802288e-09 -4.4307717e-08 -2.2038417e-08 -127.22805 0 767329 -127.22805 -127.22805 3.2654054e-09 1.7870678e-09 3.5348815e-09 4.4742669e-09 -127.22805 0 Loop time of 2.88413 on 1 procs for 1202 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 = -127.22637776 -127.228048917 -127.228048917 Force two-norm initial, final = 0.596889 1.43796e-11 Force max component initial, final = 0.579879 9.23653e-12 Final line search alpha, max atom move = 1 9.23653e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1996 | 2.1996 | 2.1996 | 0.0 | 76.26 Neigh | 0.21414 | 0.21414 | 0.21414 | 0.0 | 7.42 Comm | 0.12139 | 0.12139 | 0.12139 | 0.0 | 4.21 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Modify | 0.017492 | 0.017492 | 0.017492 | 0.0 | 0.61 Other | | 0.3312 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51561 ave 51561 max 51561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51561 Ave neighs/atom = 444.491 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 : 767329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767329 -127.20501 -127.20501 61.586142 -17.994186 3.7568329 198.99578 -127.20501 0 767400 -127.20583 -127.20583 1.7539612 3.7259257 2.0330781 -0.49712023 -127.20583 0 767500 -127.20584 -127.20584 -0.69394781 -2.5934569 0.75856464 -0.24695118 -127.20584 0 767600 -127.20585 -127.20585 0.0030280129 -0.04156841 0.10521159 -0.054559143 -127.20585 0 767700 -127.20585 -127.20585 -0.0004159231 -0.034585726 0.020070069 0.013267888 -127.20585 0 767800 -127.20585 -127.20585 -0.0010017489 -0.00089692526 -0.0014793033 -0.00062901825 -127.20585 0 767900 -127.20585 -127.20585 -9.779809e-08 -1.7112198e-06 1.404368e-06 1.345755e-08 -127.20585 0 768000 -127.20585 -127.20585 2.6218341e-09 2.1819731e-09 6.5038361e-10 5.0331456e-09 -127.20585 0 768045 -127.20585 -127.20585 -1.3151825e-09 -1.4387109e-08 1.5651375e-09 8.8764238e-09 -127.20585 0 Loop time of 1.63471 on 1 procs for 716 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 = -127.205006143 -127.205845092 -127.205845092 Force two-norm initial, final = 0.422143 3.54131e-11 Force max component initial, final = 0.410898 2.97129e-11 Final line search alpha, max atom move = 1 2.97129e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3528 | 1.3528 | 1.3528 | 0.0 | 82.76 Neigh | 0.06801 | 0.06801 | 0.06801 | 0.0 | 4.16 Comm | 0.05556 | 0.05556 | 0.05556 | 0.0 | 3.40 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.06 Other | | 0.1572 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51513 ave 51513 max 51513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51513 Ave neighs/atom = 444.078 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 : 768045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768045 -127.19246 -127.19246 36.930899 -9.1059277 3.367022 116.5316 -127.19246 0 768100 -127.19273 -127.19273 -0.95324178 -1.1046232 -0.62239251 -1.1327096 -127.19273 0 768200 -127.19275 -127.19275 0.31401144 0.38419553 0.34526257 0.21257623 -127.19275 0 768300 -127.19275 -127.19275 0.14461493 0.19433116 0.089697416 0.14981621 -127.19275 0 768400 -127.19275 -127.19275 0.045427005 -0.010591407 0.073730873 0.073141549 -127.19275 0 768500 -127.19275 -127.19275 -0.010530146 -0.028797785 -0.031495489 0.028702835 -127.19275 0 768600 -127.19275 -127.19275 -1.3179915e-05 1.9733907e-05 -1.1567586e-05 -4.7706065e-05 -127.19275 0 768700 -127.19275 -127.19275 7.9654478e-06 3.5708905e-05 1.1258492e-05 -2.3071053e-05 -127.19275 0 768800 -127.19275 -127.19275 -1.0822688e-08 -4.0959693e-08 -4.2139614e-08 5.0631243e-08 -127.19275 0 768875 -127.19275 -127.19275 -1.6072255e-08 -8.7665284e-09 -1.6574954e-08 -2.2875284e-08 -127.19275 0 Loop time of 1.55206 on 1 procs for 830 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 = -127.192457829 -127.192750141 -127.192750141 Force two-norm initial, final = 0.247014 6.14045e-11 Force max component initial, final = 0.240663 4.72427e-11 Final line search alpha, max atom move = 1 4.72427e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2782 | 1.2782 | 1.2782 | 0.0 | 82.35 Neigh | 0.091017 | 0.091017 | 0.091017 | 0.0 | 5.86 Comm | 0.047575 | 0.047575 | 0.047575 | 0.0 | 3.07 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.06 Other | | 0.134 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 768875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768875 -127.18862 -127.18862 10.669813 -3.3896987 0.051578234 35.347558 -127.18862 0 768900 -127.18865 -127.18865 1.6178619 2.6016401 0.76609819 1.4858475 -127.18865 0 769000 -127.18865 -127.18865 0.098164857 0.93826889 0.055857154 -0.69963147 -127.18865 0 769100 -127.18865 -127.18865 0.12385812 0.29991791 -0.17492449 0.24658093 -127.18865 0 769200 -127.18865 -127.18865 0.006045611 -0.31090159 -0.036897919 0.36593635 -127.18865 0 769300 -127.18865 -127.18865 -0.04239678 -0.053749231 -0.047724928 -0.025716181 -127.18865 0 769400 -127.18865 -127.18865 0.0056853546 0.0001617964 0.0075679585 0.0093263089 -127.18865 0 769411 -127.18865 -127.18865 -0.00098613267 -0.0011850776 -0.00035850851 -0.001414812 -127.18865 0 Loop time of 1.05009 on 1 procs for 536 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 = -127.188623014 -127.188651389 -127.188651389 Force two-norm initial, final = 0.0750775 4.65702e-06 Force max component initial, final = 0.0730081 2.9222e-06 Final line search alpha, max atom move = 1 2.9222e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8767 | 0.8767 | 0.8767 | 0.0 | 83.49 Neigh | 0.024881 | 0.024881 | 0.024881 | 0.0 | 2.37 Comm | 0.031145 | 0.031145 | 0.031145 | 0.0 | 2.97 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.1165 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 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 : 769411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769411 -127.19346 -127.19346 -10.339725 7.6637982 0.52115836 -39.20413 -127.19346 0 769500 -127.19349 -127.19349 -0.0080226514 -0.0088983122 0.0025006554 -0.017670297 -127.19349 0 769600 -127.19349 -127.19349 0.0082058026 0.02802071 -0.045263456 0.041860153 -127.19349 0 769700 -127.19349 -127.19349 0.056434986 0.053639967 0.074613265 0.041051726 -127.19349 0 769800 -127.19349 -127.19349 -0.0082847673 -0.0064833989 -0.0094093145 -0.0089615884 -127.19349 0 769900 -127.19349 -127.19349 0.00080296241 0.001336919 0.00034790276 0.00072406544 -127.19349 0 770000 -127.19349 -127.19349 1.0856424e-06 3.8003427e-06 -1.9955907e-06 1.452175e-06 -127.19349 0 770100 -127.19349 -127.19349 5.7338116e-08 1.1907104e-07 1.4222837e-08 3.8720465e-08 -127.19349 0 770200 -127.19349 -127.19349 -1.88565e-10 -1.6614121e-09 1.1377931e-09 -4.2076036e-11 -127.19349 0 770214 -127.19349 -127.19349 6.4185144e-09 3.490521e-09 8.2437722e-09 7.52125e-09 -127.19349 0 Loop time of 1.39401 on 1 procs for 803 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 = -127.193456887 -127.193493324 -127.193493324 Force two-norm initial, final = 0.0844867 2.44775e-11 Force max component initial, final = 0.0809762 1.7027e-11 Final line search alpha, max atom move = 1 1.7027e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1925 | 1.1925 | 1.1925 | 0.0 | 85.54 Neigh | 0.0094936 | 0.0094936 | 0.0094936 | 0.0 | 0.68 Comm | 0.043991 | 0.043991 | 0.043991 | 0.0 | 3.16 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.07 Other | | 0.1468 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51468 ave 51468 max 51468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51468 Ave neighs/atom = 443.69 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 : 770214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770214 -127.20694 -127.20694 -36.758233 10.314285 -3.2761309 -117.31285 -127.20694 0 770300 -127.20725 -127.20725 1.9257133 0.20351643 -1.9818777 7.5555012 -127.20725 0 770400 -127.20725 -127.20725 -0.16049474 0.86754141 -0.94489198 -0.40413364 -127.20725 0 770500 -127.20725 -127.20725 0.74904027 1.3817746 0.43003509 0.43531117 -127.20725 0 770600 -127.20725 -127.20725 -0.02212748 0.1357526 -0.010416682 -0.19171835 -127.20725 0 770700 -127.20725 -127.20725 -0.13861345 -0.09915608 -0.18223216 -0.1344521 -127.20725 0 770800 -127.20725 -127.20725 0.079528205 0.095793075 0.0034625853 0.13932895 -127.20725 0 770900 -127.20725 -127.20725 0.067964032 0.13754138 0.067887363 -0.0015366469 -127.20725 0 771000 -127.20725 -127.20725 -9.9306138e-06 0.00032398579 -0.0011102989 0.00075652132 -127.20725 0 771100 -127.20725 -127.20725 -5.5978103e-06 -9.1471851e-06 1.472181e-05 -2.2368056e-05 -127.20725 0 771200 -127.20725 -127.20725 4.1898844e-07 1.7158602e-07 1.0683398e-06 1.7039487e-08 -127.20725 0 771265 -127.20725 -127.20725 -1.2383545e-09 3.452368e-11 1.55572e-09 -5.3053071e-09 -127.20725 0 Loop time of 2.43161 on 1 procs for 1051 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 = -127.206939754 -127.207252941 -127.207252941 Force two-norm initial, final = 0.248852 1.31797e-11 Force max component initial, final = 0.242302 1.09577e-11 Final line search alpha, max atom move = 1 1.09577e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9685 | 1.9685 | 1.9685 | 0.0 | 80.95 Neigh | 0.06251 | 0.06251 | 0.06251 | 0.0 | 2.57 Comm | 0.12311 | 0.12311 | 0.12311 | 0.0 | 5.06 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.05 Other | | 0.2759 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51516 ave 51516 max 51516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51516 Ave neighs/atom = 444.103 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771265 -127.22929 -127.22929 -58.389031 18.065813 -2.5381182 -190.69479 -127.22929 0 771300 -127.23004 -127.23004 1.6246884 4.3991187 6.6891064 -6.2141598 -127.23004 0 771400 -127.23013 -127.23013 0.39450355 -3.6538502 4.2957774 0.54158342 -127.23013 0 771500 -127.23013 -127.23013 -0.053750136 -0.20111977 -0.38967245 0.42954181 -127.23013 0 771600 -127.23013 -127.23013 -0.1363457 0.18247207 -0.64895062 0.057441451 -127.23013 0 771700 -127.23014 -127.23014 -0.02082076 -0.13678608 0.26277466 -0.18845086 -127.23014 0 771800 -127.23014 -127.23014 -0.016967669 -0.021592559 -0.015110212 -0.014200237 -127.23014 0 771900 -127.23014 -127.23014 0.0039075681 0.0042929993 -0.0009539743 0.0083836793 -127.23014 0 772000 -127.23014 -127.23014 3.3283979e-06 5.026565e-05 -8.1148194e-05 4.0867738e-05 -127.23014 0 772100 -127.23014 -127.23014 1.193463e-06 1.2632873e-06 1.1690866e-06 1.1480152e-06 -127.23014 0 772200 -127.23014 -127.23014 -2.2033735e-08 -1.5198445e-07 -7.1630115e-08 1.5751336e-07 -127.23014 0 772262 -127.23014 -127.23014 -2.8888589e-09 -5.6900327e-09 -5.2816197e-09 2.3050757e-09 -127.23014 0 Loop time of 2.38291 on 1 procs for 997 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 = -127.229289487 -127.230135495 -127.230135495 Force two-norm initial, final = 0.404697 2.2664e-11 Force max component initial, final = 0.393824 1.17488e-11 Final line search alpha, max atom move = 1 1.17488e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7716 | 1.7716 | 1.7716 | 0.0 | 74.35 Neigh | 0.24507 | 0.24507 | 0.24507 | 0.0 | 10.28 Comm | 0.13056 | 0.13056 | 0.13056 | 0.0 | 5.48 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.06 Other | | 0.2339 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51585 ave 51585 max 51585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51585 Ave neighs/atom = 444.698 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 : 772262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772262 -127.26084 -127.26084 -82.427358 21.639342 -4.6308662 -264.29055 -127.26084 0 772300 -127.26233 -127.26233 8.8065222 -6.9060395 4.4270192 28.898587 -127.26233 0 772400 -127.26249 -127.26249 3.4987465 15.026321 -5.5775545 1.0474727 -127.26249 0 772500 -127.26249 -127.26249 -0.053456822 -0.093844554 -0.15851347 0.091987556 -127.26249 0 772600 -127.26249 -127.26249 -0.42301284 -0.37000196 -0.49476117 -0.40427541 -127.26249 0 772700 -127.26249 -127.26249 -0.048975683 -0.055783412 -0.062593925 -0.028549713 -127.26249 0 772800 -127.26249 -127.26249 -0.0043233985 -0.0237146 0.003530222 0.0072141827 -127.26249 0 772900 -127.26249 -127.26249 -0.0025443545 -0.00097750031 0.0027637942 -0.0094193574 -127.26249 0 773000 -127.26249 -127.26249 0.0011212356 0.00063576001 0.0016568809 0.0010710659 -127.26249 0 773059 -127.26249 -127.26249 -7.0980315e-07 3.4207648e-06 1.5126818e-07 -5.7014424e-06 -127.26249 0 Loop time of 2.21521 on 1 procs for 797 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 = -127.260841617 -127.262494959 -127.262494959 Force two-norm initial, final = 0.560258 7.65233e-08 Force max component initial, final = 0.545718 1.3169e-08 Final line search alpha, max atom move = 1 1.3169e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7075 | 1.7075 | 1.7075 | 0.0 | 77.08 Neigh | 0.20194 | 0.20194 | 0.20194 | 0.0 | 9.12 Comm | 0.081142 | 0.081142 | 0.081142 | 0.0 | 3.66 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.05 Other | | 0.2233 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51601 ave 51601 max 51601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51601 Ave neighs/atom = 444.836 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773059 -127.302 -127.302 -104.43152 26.252527 -5.2981062 -334.24898 -127.302 0 773100 -127.30459 -127.30459 3.0237349 0.33223866 6.8721964 1.8667696 -127.30459 0 773200 -127.30473 -127.30473 0.67363715 0.66113778 0.69324218 0.66653149 -127.30473 0 773300 -127.30473 -127.30473 -0.84975787 -0.050936383 -2.3207451 -0.17759209 -127.30473 0 773400 -127.30473 -127.30473 -0.018201205 -0.67370546 1.0147916 -0.39568972 -127.30473 0 773500 -127.30473 -127.30473 0.095496849 -0.1775936 0.26707947 0.19700468 -127.30473 0 773600 -127.30473 -127.30473 0.0012623384 0.0033125823 0.0013026247 -0.00082819184 -127.30473 0 773700 -127.30473 -127.30473 2.3994845e-06 1.3354333e-05 9.9885356e-06 -1.6144415e-05 -127.30473 0 773800 -127.30473 -127.30473 -4.4385207e-05 -0.00012443121 3.9571551e-05 -4.8295964e-05 -127.30473 0 773900 -127.30473 -127.30473 -4.6143323e-11 -1.2755781e-09 4.9955946e-10 6.3758863e-10 -127.30473 0 773907 -127.30473 -127.30473 3.8454971e-09 2.103455e-09 1.9558139e-09 7.4772224e-09 -127.30473 0 Loop time of 1.85618 on 1 procs for 848 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 = -127.301999752 -127.304729573 -127.304729573 Force two-norm initial, final = 0.708518 1.76678e-11 Force max component initial, final = 0.689998 1.54354e-11 Final line search alpha, max atom move = 1 1.54354e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5059 | 1.5059 | 1.5059 | 0.0 | 81.13 Neigh | 0.10613 | 0.10613 | 0.10613 | 0.0 | 5.72 Comm | 0.067625 | 0.067625 | 0.067625 | 0.0 | 3.64 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.06 Other | | 0.1752 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51609 ave 51609 max 51609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51609 Ave neighs/atom = 444.905 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 : 773907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773907 -127.35326 -127.35326 -127.44223 28.014941 -6.6173617 -403.72426 -127.35326 0 774000 -127.35725 -127.35725 5.5615484 -2.1546732 8.6263674 10.212951 -127.35725 0 774100 -127.35732 -127.35732 -0.40220262 2.4555325 -0.37120575 -3.2909346 -127.35732 0 774200 -127.35732 -127.35732 -0.72775696 0.057095729 -0.45729456 -1.783072 -127.35732 0 774300 -127.35732 -127.35732 -0.024032024 -0.272901 0.13284557 0.067959356 -127.35732 0 774400 -127.35732 -127.35732 -0.017888723 -0.026832668 -0.021484678 -0.0053488228 -127.35732 0 774500 -127.35732 -127.35732 -0.00050993783 -0.00059448345 -0.00013538286 -0.00079994717 -127.35732 0 774600 -127.35732 -127.35732 -1.3982726e-05 -5.221158e-06 -1.4755918e-05 -2.1971102e-05 -127.35732 0 774700 -127.35732 -127.35732 2.7198161e-09 1.6107827e-09 7.1549434e-10 5.8331713e-09 -127.35732 0 774800 -127.35732 -127.35732 -1.1881535e-09 -3.4552042e-09 1.3147448e-09 -1.4240011e-09 -127.35732 0 774863 -127.35732 -127.35732 3.307451e-09 2.923264e-09 5.1253818e-09 1.8737073e-09 -127.35732 0 Loop time of 2.79049 on 1 procs for 956 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 = -127.353262211 -127.357318493 -127.357318493 Force two-norm initial, final = 0.855292 1.34008e-11 Force max component initial, final = 0.833151 1.05735e-11 Final line search alpha, max atom move = 1 1.05735e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0857 | 2.0857 | 2.0857 | 0.0 | 74.74 Neigh | 0.29711 | 0.29711 | 0.29711 | 0.0 | 10.65 Comm | 0.10451 | 0.10451 | 0.10451 | 0.0 | 3.75 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.04 Other | | 0.3017 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51683 ave 51683 max 51683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51683 Ave neighs/atom = 445.543 Neighbor list builds = 137 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774863 -127.41496 -127.41496 -151.07549 26.242113 -6.7628498 -472.70572 -127.41496 0 774900 -127.42014 -127.42014 1.3096133 6.7461911 -3.8833169 1.0659658 -127.42014 0 775000 -127.42058 -127.42058 2.0473581 -8.290513 15.221763 -0.78917557 -127.42058 0 775100 -127.42061 -127.42061 0.94397434 1.7210442 0.52046071 0.59041815 -127.42061 0 775200 -127.42061 -127.42061 0.011623002 0.11999603 0.046389699 -0.13151672 -127.42061 0 775300 -127.42061 -127.42061 0.099928112 0.16902977 0.096864147 0.033890421 -127.42061 0 775400 -127.42061 -127.42061 0.0011525171 0.0048957491 0.0021859956 -0.0036241934 -127.42061 0 775500 -127.42061 -127.42061 6.1343403e-05 1.1286156e-05 0.00016187961 1.0864439e-05 -127.42061 0 775600 -127.42061 -127.42061 8.4476716e-06 8.035021e-06 7.8967999e-06 9.4111939e-06 -127.42061 0 775668 -127.42061 -127.42061 2.603578e-08 3.0306756e-08 2.0829903e-08 2.6970681e-08 -127.42061 0 Loop time of 2.40196 on 1 procs for 805 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.414958913 -127.420610008 -127.420610008 Force two-norm initial, final = 1.00041 9.64245e-11 Force max component initial, final = 0.975132 6.24873e-11 Final line search alpha, max atom move = 1 6.24873e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8425 | 1.8425 | 1.8425 | 0.0 | 76.71 Neigh | 0.24013 | 0.24013 | 0.24013 | 0.0 | 10.00 Comm | 0.08271 | 0.08271 | 0.08271 | 0.0 | 3.44 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.04 Other | | 0.2354 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51731 ave 51731 max 51731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51731 Ave neighs/atom = 445.957 Neighbor list builds = 148 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 : 775668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775668 -127.48727 -127.48727 -172.77044 20.870099 -4.7767476 -534.40466 -127.48727 0 775700 -127.49416 -127.49416 -12.592296 -20.056122 -10.550785 -7.1699822 -127.49416 0 775800 -127.49465 -127.49465 -10.208096 -25.177872 -8.697777 3.2513609 -127.49465 0 775900 -127.49468 -127.49468 -1.1502049 -3.7996 0.39152439 -0.042539028 -127.49468 0 776000 -127.49468 -127.49468 -0.050738282 -0.12248452 0.072333715 -0.10206404 -127.49468 0 776100 -127.49468 -127.49468 -0.03784003 0.24374144 -0.11888352 -0.23837801 -127.49468 0 776200 -127.49468 -127.49468 -0.0015025558 -0.0088549587 0.0018795065 0.0024677848 -127.49468 0 776213 -127.49468 -127.49468 8.7535855e-05 0.00015998644 -0.0013305736 0.0014331948 -127.49468 0 Loop time of 1.33986 on 1 procs for 545 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 = -127.487273491 -127.494684354 -127.494684354 Force two-norm initial, final = 1.13019 5.48596e-06 Force max component initial, final = 1.10191 2.95521e-06 Final line search alpha, max atom move = 1 2.95521e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86022 | 0.86022 | 0.86022 | 0.0 | 64.20 Neigh | 0.34086 | 0.34086 | 0.34086 | 0.0 | 25.44 Comm | 0.040526 | 0.040526 | 0.040526 | 0.0 | 3.02 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.06 Other | | 0.09721 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 Neighbor list builds = 182 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776213 -127.5699 -127.5699 -190.38925 15.877558 -1.1544342 -585.89087 -127.5699 0 776300 -127.57889 -127.57889 4.6711998 2.1784457 7.6893242 4.1458295 -127.57889 0 776400 -127.57904 -127.57904 0.27441113 0.037988982 0.58453903 0.20070539 -127.57904 0 776500 -127.57904 -127.57904 -2.0801084 -3.0596633 -3.8767753 0.6961135 -127.57904 0 776600 -127.57904 -127.57904 -0.052203948 -0.063961078 -0.16758381 0.074933049 -127.57904 0 776700 -127.57904 -127.57904 -0.070168536 -0.11335899 -0.225216 0.12806938 -127.57904 0 776800 -127.57904 -127.57904 -0.02617779 -0.060001833 -0.061417775 0.042886238 -127.57904 0 776900 -127.57904 -127.57904 0.0020315021 0.011605103 0.015405718 -0.020916314 -127.57904 0 777000 -127.57904 -127.57904 0.0015389508 0.00091775102 0.0019069145 0.0017921869 -127.57904 0 777100 -127.57904 -127.57904 0.00035344155 0.0004896745 0.00040544745 0.0001652027 -127.57904 0 777200 -127.57904 -127.57904 -1.6536646e-07 1.0129002e-05 -8.2233852e-06 -2.4017157e-06 -127.57904 0 777300 -127.57904 -127.57904 -3.7184519e-09 -8.0416142e-10 -1.7830286e-08 7.4790917e-09 -127.57904 0 777343 -127.57904 -127.57904 -9.4852982e-09 -6.0317753e-09 6.8188291e-09 -2.9242948e-08 -127.57904 0 Loop time of 2.20126 on 1 procs for 1130 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 = -127.569902513 -127.579044921 -127.579044921 Force two-norm initial, final = 1.2388 6.32671e-11 Force max component initial, final = 1.20745 6.02681e-11 Final line search alpha, max atom move = 1 6.02681e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7143 | 1.7143 | 1.7143 | 0.0 | 77.88 Neigh | 0.17185 | 0.17185 | 0.17185 | 0.0 | 7.81 Comm | 0.092351 | 0.092351 | 0.092351 | 0.0 | 4.20 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.02 Modify | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.07 Other | | 0.2208 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51745 ave 51745 max 51745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51745 Ave neighs/atom = 446.078 Neighbor list builds = 145 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777343 -127.66119 -127.66119 -206.79566 3.0928107 3.3390497 -626.81884 -127.66119 0 777400 -127.67137 -127.67137 7.1611218 3.8024772 12.416657 5.2642307 -127.67137 0 777500 -127.67172 -127.67172 -0.81914337 -7.4003046 1.7892994 3.153575 -127.67172 0 777600 -127.67173 -127.67173 0.26632709 0.8618122 1.6467107 -1.7095417 -127.67173 0 777700 -127.67173 -127.67173 -0.011066477 -0.0051082987 -0.016060954 -0.012030179 -127.67173 0 777800 -127.67173 -127.67173 0.00026532463 -0.00033927223 0.0023529802 -0.0012177341 -127.67173 0 777852 -127.67173 -127.67173 0.0024516799 0.0083652656 -0.00085046533 -0.00015976066 -127.67173 0 Loop time of 0.958596 on 1 procs for 509 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 = -127.661185052 -127.671729013 -127.671729013 Force two-norm initial, final = 1.32463 1.74858e-05 Force max component initial, final = 1.29108 1.72184e-05 Final line search alpha, max atom move = 1 1.72184e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71506 | 0.71506 | 0.71506 | 0.0 | 74.59 Neigh | 0.12151 | 0.12151 | 0.12151 | 0.0 | 12.68 Comm | 0.037078 | 0.037078 | 0.037078 | 0.0 | 3.87 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.07 Other | | 0.0841 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51739 ave 51739 max 51739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51739 Ave neighs/atom = 446.026 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777852 -127.75743 -127.75743 -213.54253 -17.934815 8.6016491 -631.29441 -127.75743 0 777900 -127.76793 -127.76793 -14.250305 -64.537133 -23.905349 45.691568 -127.76793 0 778000 -127.76844 -127.76844 8.7401354 2.7222495 17.469241 6.0289158 -127.76844 0 778100 -127.76845 -127.76845 0.13865334 0.38562852 -1.2913801 1.3217115 -127.76845 0 778200 -127.76845 -127.76845 -0.027662403 -0.10790104 0.12075153 -0.095837705 -127.76845 0 778300 -127.76845 -127.76845 0.054541367 -0.020189118 0.04747205 0.13634117 -127.76845 0 778400 -127.76845 -127.76845 0.00042672422 0.00079558537 0.00026257145 0.00022201585 -127.76845 0 778500 -127.76845 -127.76845 1.3027476e-07 2.6154613e-08 4.3754685e-07 -7.2877188e-08 -127.76845 0 778512 -127.76845 -127.76845 -3.7369863e-06 -5.0612172e-06 -2.4317938e-07 -5.9065623e-06 -127.76845 0 Loop time of 1.37669 on 1 procs for 660 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 = -127.757434506 -127.768453447 -127.768453447 Force two-norm initial, final = 1.33541 1.63816e-08 Force max component initial, final = 1.29955 1.21599e-08 Final line search alpha, max atom move = 1 1.21599e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0319 | 1.0319 | 1.0319 | 0.0 | 74.95 Neigh | 0.16063 | 0.16063 | 0.16063 | 0.0 | 11.67 Comm | 0.055391 | 0.055391 | 0.055391 | 0.0 | 4.02 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0053365 | 0.0053365 | 0.0053365 | 0.0 | 0.39 Other | | 0.1232 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51768 ave 51768 max 51768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51768 Ave neighs/atom = 446.276 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778512 -127.85188 -127.85188 -207.94794 -45.150756 20.26712 -598.96019 -127.85188 0 778600 -127.86161 -127.86161 -44.326796 -20.844072 -41.91827 -70.218047 -127.86161 0 778700 -127.86187 -127.86187 -0.62511844 -3.8540338 -1.5057571 3.4844356 -127.86187 0 778800 -127.86188 -127.86188 -1.5948533 -2.0081685 -0.53712212 -2.2392692 -127.86188 0 778900 -127.86188 -127.86188 0.035212781 0.067988011 0.024261539 0.013388793 -127.86188 0 779000 -127.86188 -127.86188 -0.00044175145 0.00072611564 -0.0017253674 -0.00032600259 -127.86188 0 779100 -127.86188 -127.86188 -6.1226914e-06 -5.0409223e-05 1.0336494e-05 2.1704655e-05 -127.86188 0 779200 -127.86188 -127.86188 -8.3597642e-08 -6.3531697e-08 -1.1126886e-07 -7.5992367e-08 -127.86188 0 779300 -127.86188 -127.86188 7.9372305e-11 4.7001543e-09 -9.4786241e-10 -3.5141749e-09 -127.86188 0 779393 -127.86188 -127.86188 1.2427785e-11 4.5295879e-10 3.2250752e-11 -4.4792619e-10 -127.86188 0 Loop time of 2.67707 on 1 procs for 881 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 = -127.851877243 -127.861878273 -127.861878273 Force two-norm initial, final = 1.27062 1.64983e-12 Force max component initial, final = 1.23229 9.31314e-13 Final line search alpha, max atom move = 1 9.31314e-13 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1026 | 2.1026 | 2.1026 | 0.0 | 78.54 Neigh | 0.17221 | 0.17221 | 0.17221 | 0.0 | 6.43 Comm | 0.081575 | 0.081575 | 0.081575 | 0.0 | 3.05 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.04 Other | | 0.3192 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779393 -127.93424 -127.93424 -176.9932 -71.939781 42.979873 -502.01971 -127.93424 0 779400 -127.939 -127.939 -23.177686 -40.255351 -39.480912 10.203204 -127.939 0 779500 -127.94116 -127.94116 -2.87798 -2.2445064 -1.9808671 -4.4085665 -127.94116 0 779600 -127.94131 -127.94131 1.197982 1.512649 0.25705791 1.8242392 -127.94131 0 779700 -127.94131 -127.94131 -0.1010126 0.22937311 -0.43929614 -0.093114777 -127.94131 0 779800 -127.94131 -127.94131 -0.00011080729 0.0020446907 -0.00023011975 -0.0021469928 -127.94131 0 779900 -127.94131 -127.94131 1.5375354e-06 -0.00022517561 -4.4561202e-05 0.00027434942 -127.94131 0 779907 -127.94131 -127.94131 5.7755573e-06 7.4588862e-05 -2.5501501e-05 -3.1760689e-05 -127.94131 0 Loop time of 1.24943 on 1 procs for 514 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 = -127.934243146 -127.941306737 -127.941306737 Force two-norm initial, final = 1.076 4.54769e-07 Force max component initial, final = 1.03229 1.53303e-07 Final line search alpha, max atom move = 1 1.53303e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90218 | 0.90218 | 0.90218 | 0.0 | 72.21 Neigh | 0.19474 | 0.19474 | 0.19474 | 0.0 | 15.59 Comm | 0.043021 | 0.043021 | 0.043021 | 0.0 | 3.44 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.06 Other | | 0.1085 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 779907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779907 -127.99158 -127.99158 -122.27245 -98.257454 70.953065 -339.51295 -127.99158 0 780000 -127.99474 -127.99474 -5.610195 -21.058165 -20.381503 24.609083 -127.99474 0 780100 -127.99477 -127.99477 -0.35175897 -1.2884861 2.2150607 -1.9818515 -127.99477 0 780200 -127.99477 -127.99477 -0.22293937 -0.78813107 -0.28975105 0.40906401 -127.99477 0 780300 -127.99477 -127.99477 0.028497923 0.13205499 0.051633449 -0.098194668 -127.99477 0 780400 -127.99477 -127.99477 -0.0042091915 0.04939011 -0.079872101 0.017854417 -127.99477 0 780500 -127.99477 -127.99477 -0.013210591 -0.043326375 0.025506653 -0.02181205 -127.99477 0 780600 -127.99477 -127.99477 -0.0024040369 -0.013571715 0.028715708 -0.022356105 -127.99477 0 780700 -127.99477 -127.99477 -0.0078982252 -0.0043883771 -0.0069960879 -0.012310211 -127.99477 0 780800 -127.99477 -127.99477 -0.0030311207 -0.0013965765 -0.00020750473 -0.0074892809 -127.99477 0 780900 -127.99477 -127.99477 -0.003155429 -0.0012385039 -0.0013740451 -0.0068537379 -127.99477 0 781000 -127.99477 -127.99477 -0.0011315834 -0.0012313712 -0.0010016615 -0.0011617175 -127.99477 0 781100 -127.99477 -127.99477 0.00077745041 -0.001552573 -0.0012754139 0.0051603382 -127.99477 0 781200 -127.99477 -127.99477 -2.8340443e-08 7.6626271e-06 -4.071603e-06 -3.6760455e-06 -127.99477 0 781300 -127.99477 -127.99477 -6.1612826e-09 -8.6145856e-09 -1.5536864e-09 -8.3155757e-09 -127.99477 0 781307 -127.99477 -127.99477 9.0584449e-09 3.4901173e-08 8.9867216e-10 -8.624511e-09 -127.99477 0 Loop time of 3.40409 on 1 procs for 1400 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 = -127.991582739 -127.994772483 -127.994772483 Force two-norm initial, final = 0.760513 8.14861e-11 Force max component initial, final = 0.697836 7.17193e-11 Final line search alpha, max atom move = 1 7.17193e-11 Iterations, force evaluations = 1400 2799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6818 | 2.6818 | 2.6818 | 0.0 | 78.78 Neigh | 0.25772 | 0.25772 | 0.25772 | 0.0 | 7.57 Comm | 0.13101 | 0.13101 | 0.13101 | 0.0 | 3.85 Output | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.02 Modify | 0.0020902 | 0.0020902 | 0.0020902 | 0.0 | 0.06 Other | | 0.3309 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781307 -128.01424 -128.01424 -48.709657 -120.737 102.14377 -127.53573 -128.01424 0 781400 -128.0147 -128.0147 -1.2722519 -2.2081326 -0.45498575 -1.1536373 -128.0147 0 781500 -128.0147 -128.0147 -0.16027123 -0.42449948 -0.79402128 0.73770708 -128.0147 0 781600 -128.0147 -128.0147 -0.023120133 -0.042371614 -0.0051826504 -0.021806135 -128.0147 0 781700 -128.0147 -128.0147 0.0029548073 0.0032760744 0.0027585986 0.0028297487 -128.0147 0 781771 -128.0147 -128.0147 -0.00037226843 -0.00040091323 -0.00034829786 -0.00036759421 -128.0147 0 Loop time of 0.750001 on 1 procs for 464 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 = -128.014237093 -128.014702542 -128.014702542 Force two-norm initial, final = 0.422447 1.50179e-06 Force max component initial, final = 0.262064 8.23847e-07 Final line search alpha, max atom move = 1 8.23847e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58203 | 0.58203 | 0.58203 | 0.0 | 77.60 Neigh | 0.064578 | 0.064578 | 0.064578 | 0.0 | 8.61 Comm | 0.030252 | 0.030252 | 0.030252 | 0.0 | 4.03 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.08 Other | | 0.07237 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 781771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781771 -128.00192 -128.00192 25.932073 -131.125 125.01345 83.907769 -128.00192 0 781800 -128.00216 -128.00216 1.0626345 0.27734649 1.1487383 1.7618188 -128.00216 0 781900 -128.00217 -128.00217 -0.69886298 -1.0900963 0.15431436 -1.160807 -128.00217 0 782000 -128.00217 -128.00217 0.40144268 0.97198969 -0.21436822 0.44670658 -128.00217 0 782100 -128.00217 -128.00217 -0.15229207 -0.27677172 -0.27982624 0.09972177 -128.00217 0 782200 -128.00217 -128.00217 0.00058675068 -0.006364963 0.017496484 -0.0093712685 -128.00217 0 782300 -128.00217 -128.00217 1.0425574e-05 4.1029813e-05 3.5145076e-05 -4.4898167e-05 -128.00217 0 782400 -128.00217 -128.00217 -2.8990191e-06 3.0168096e-06 -1.121639e-05 -4.9747673e-07 -128.00217 0 782459 -128.00217 -128.00217 -8.4585038e-10 -6.4132156e-08 4.3813121e-08 1.7781484e-08 -128.00217 0 Loop time of 1.18152 on 1 procs for 688 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 = -128.001924244 -128.002174056 -128.002174056 Force two-norm initial, final = 0.412712 2.18502e-10 Force max component initial, final = 0.269412 1.31803e-10 Final line search alpha, max atom move = 1 1.31803e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89767 | 0.89767 | 0.89767 | 0.0 | 75.98 Neigh | 0.11222 | 0.11222 | 0.11222 | 0.0 | 9.50 Comm | 0.049901 | 0.049901 | 0.049901 | 0.0 | 4.22 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.08 Other | | 0.1205 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 Neighbor list builds = 55 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 : 782459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782459 -127.9641 -127.9641 89.84505 -123.31931 135.0682 257.78625 -127.9641 0 782500 -127.96565 -127.96565 -2.5590268 0.28968152 -1.2638092 -6.7029526 -127.96565 0 782600 -127.96576 -127.96576 1.2632498 2.9574722 -0.56829514 1.4005724 -127.96576 0 782700 -127.96576 -127.96576 -0.24724179 -0.19917006 -0.47520537 -0.06734993 -127.96576 0 782800 -127.96576 -127.96576 -0.012122592 -0.031074116 0.057728045 -0.063021706 -127.96576 0 782900 -127.96576 -127.96576 0.00040681234 0.00021996049 0.00033274754 0.000667729 -127.96576 0 783000 -127.96576 -127.96576 4.1484092e-05 -0.00018460834 8.4296583e-05 0.00022476403 -127.96576 0 783100 -127.96576 -127.96576 1.4867961e-06 6.74775e-06 -1.3468431e-05 1.1181069e-05 -127.96576 0 783132 -127.96576 -127.96576 6.8203844e-07 5.0058977e-06 -6.0545734e-07 -2.354325e-06 -127.96576 0 Loop time of 1.60655 on 1 procs for 673 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 = -127.964095007 -127.965764284 -127.965764284 Force two-norm initial, final = 0.66257 1.15832e-08 Force max component initial, final = 0.529681 1.02899e-08 Final line search alpha, max atom move = 1 1.02899e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3052 | 1.3052 | 1.3052 | 0.0 | 81.24 Neigh | 0.098538 | 0.098538 | 0.098538 | 0.0 | 6.13 Comm | 0.074565 | 0.074565 | 0.074565 | 0.0 | 4.64 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.06 Other | | 0.1269 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 783132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783132 -127.9138 -127.9138 126.29541 -109.93627 131.25456 357.56794 -127.9138 0 783200 -127.91673 -127.91673 4.7630035 8.6039944 -4.6661992 10.351215 -127.91673 0 783300 -127.91679 -127.91679 -0.013714219 -0.4881991 0.74542369 -0.29836725 -127.91679 0 783400 -127.91679 -127.91679 0.033154697 -0.24586269 -0.092731119 0.4380579 -127.91679 0 783500 -127.91679 -127.91679 0.014850404 0.057731305 0.13786054 -0.15104064 -127.91679 0 783600 -127.91679 -127.91679 0.0016655793 0.0095727882 0.00077529906 -0.0053513493 -127.91679 0 783700 -127.91679 -127.91679 -0.00078697685 -0.0015520311 3.6523302e-05 -0.0008454227 -127.91679 0 783800 -127.91679 -127.91679 2.7583813e-05 4.0748799e-05 6.6271019e-06 3.5375538e-05 -127.91679 0 783900 -127.91679 -127.91679 -2.4532864e-07 -8.7021526e-08 -3.761462e-07 -2.728182e-07 -127.91679 0 784000 -127.91679 -127.91679 7.3300311e-10 7.891901e-10 1.0732858e-09 3.365334e-10 -127.91679 0 784001 -127.91679 -127.91679 -1.5735523e-09 2.5365249e-11 -2.9813075e-09 -1.7647145e-09 -127.91679 0 Loop time of 2.46315 on 1 procs for 869 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.913801481 -127.916793795 -127.916793795 Force two-norm initial, final = 0.834089 8.1387e-12 Force max component initial, final = 0.73484 6.12775e-12 Final line search alpha, max atom move = 1 6.12775e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9492 | 1.9492 | 1.9492 | 0.0 | 79.14 Neigh | 0.17922 | 0.17922 | 0.17922 | 0.0 | 7.28 Comm | 0.071198 | 0.071198 | 0.071198 | 0.0 | 2.89 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.02 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.05 Other | | 0.2617 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 784001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784001 -127.86147 -127.86147 135.44011 -94.552329 119.55321 381.31945 -127.86147 0 784100 -127.8648 -127.8648 -7.0494603 -13.830798 -13.65945 6.3418671 -127.8648 0 784200 -127.86483 -127.86483 0.85215096 0.79365017 1.2590144 0.5037883 -127.86483 0 784300 -127.86483 -127.86483 -0.02412495 0.027305349 -0.003857734 -0.095822467 -127.86483 0 784400 -127.86483 -127.86483 -0.12756448 -0.031829861 -0.15488236 -0.19598121 -127.86483 0 784500 -127.86483 -127.86483 0.00061754336 -0.0096795321 0.0083347868 0.0031973754 -127.86483 0 784600 -127.86483 -127.86483 2.9856699e-05 3.5840435e-05 3.6238321e-05 1.7491342e-05 -127.86483 0 784700 -127.86483 -127.86483 1.0413e-06 5.5515571e-06 -2.2320223e-06 -1.9563472e-07 -127.86483 0 784800 -127.86483 -127.86483 -4.2186374e-09 3.4719713e-08 2.6566103e-08 -7.3941728e-08 -127.86483 0 784835 -127.86483 -127.86483 1.5954805e-08 1.0037081e-08 2.1068786e-08 1.6758549e-08 -127.86483 0 Loop time of 1.99861 on 1 procs for 834 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 = -127.861465391 -127.864833411 -127.864833411 Force two-norm initial, final = 0.86541 6.05944e-11 Force max component initial, final = 0.783855 4.33186e-11 Final line search alpha, max atom move = 1 4.33186e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5581 | 1.5581 | 1.5581 | 0.0 | 77.96 Neigh | 0.15939 | 0.15939 | 0.15939 | 0.0 | 7.98 Comm | 0.087127 | 0.087127 | 0.087127 | 0.0 | 4.36 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.02 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.06 Other | | 0.1923 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 784835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784835 -127.81342 -127.81342 126.36668 -78.804759 101.15671 356.74808 -127.81342 0 784900 -127.8163 -127.8163 -1.2234098 3.6596222 -5.8537115 -1.4761402 -127.8163 0 785000 -127.81636 -127.81636 -0.68307892 -1.6330417 -0.38588815 -0.03030695 -127.81636 0 785100 -127.81636 -127.81636 -0.12272596 -0.1534278 -0.28816012 0.073410035 -127.81636 0 785200 -127.81636 -127.81636 0.14102973 -0.38888574 -0.79297441 1.6049493 -127.81636 0 785300 -127.81636 -127.81636 -0.00090048004 -0.0028622416 0.0026447026 -0.0024839012 -127.81636 0 785400 -127.81636 -127.81636 -2.098545e-05 0.00053340782 -0.00036077005 -0.00023559412 -127.81636 0 785500 -127.81636 -127.81636 8.3930338e-06 7.4376051e-06 8.9156898e-06 8.8258066e-06 -127.81636 0 785600 -127.81636 -127.81636 9.495792e-09 -3.0361012e-08 9.5930751e-09 4.9255313e-08 -127.81636 0 785631 -127.81636 -127.81636 -1.6950258e-08 -2.2156207e-08 -6.3175965e-09 -2.2376971e-08 -127.81636 0 Loop time of 1.54534 on 1 procs for 796 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 = -127.813422013 -127.816356898 -127.816356898 Force two-norm initial, final = 0.799517 6.70417e-11 Force max component initial, final = 0.733557 4.60103e-11 Final line search alpha, max atom move = 1 4.60103e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2632 | 1.2632 | 1.2632 | 0.0 | 81.74 Neigh | 0.054788 | 0.054788 | 0.054788 | 0.0 | 3.55 Comm | 0.050739 | 0.050739 | 0.050739 | 0.0 | 3.28 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.03 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.07 Other | | 0.1752 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 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 : 785631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785631 -127.773 -127.773 107.16607 -62.862919 80.196536 304.1646 -127.773 0 785700 -127.77509 -127.77509 -5.5831298 -4.2392801 -3.2752875 -9.2348219 -127.77509 0 785800 -127.77513 -127.77513 0.067177692 -0.33780586 0.31739443 0.22194451 -127.77513 0 785900 -127.77513 -127.77513 0.0055344856 -0.08823725 0.02071682 0.084123886 -127.77513 0 786000 -127.77513 -127.77513 -0.68500243 -0.77620871 -0.037851079 -1.2409475 -127.77513 0 786100 -127.77513 -127.77513 0.022881453 0.03041265 -0.013569293 0.051801001 -127.77513 0 786200 -127.77513 -127.77513 0.010310031 0.035096462 0.032317745 -0.036484114 -127.77513 0 786300 -127.77513 -127.77513 0.032786509 -0.042407045 -0.087955323 0.22872189 -127.77513 0 786400 -127.77513 -127.77513 0.023531453 0.032971106 -0.028606283 0.066229536 -127.77513 0 786500 -127.77513 -127.77513 0.00269445 0.0037330295 -0.0069665015 0.011316822 -127.77513 0 786600 -127.77513 -127.77513 0.00041628076 -0.00013518144 -0.0004572556 0.0018412793 -127.77513 0 786700 -127.77513 -127.77513 -1.4560406e-05 -0.00075125012 0.00072983381 -2.226491e-05 -127.77513 0 786798 -127.77513 -127.77513 -5.8385973e-07 -1.5762576e-07 -3.144233e-07 -1.2795301e-06 -127.77513 0 Loop time of 2.53845 on 1 procs for 1167 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 = -127.772998966 -127.775128157 -127.775128157 Force two-norm initial, final = 0.676699 2.79904e-09 Force max component initial, final = 0.625603 2.63164e-09 Final line search alpha, max atom move = 1 2.63164e-09 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0533 | 2.0533 | 2.0533 | 0.0 | 80.89 Neigh | 0.12012 | 0.12012 | 0.12012 | 0.0 | 4.73 Comm | 0.10527 | 0.10527 | 0.10527 | 0.0 | 4.15 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.02 Modify | 0.0017958 | 0.0017958 | 0.0017958 | 0.0 | 0.07 Other | | 0.2576 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51803 ave 51803 max 51803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51803 Ave neighs/atom = 446.578 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 : 786798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786798 -127.74204 -127.74204 86.087488 -41.677196 61.770032 238.16963 -127.74204 0 786800 -127.74212 -127.74212 -1.5619268 19.911397 9.8481294 -34.445307 -127.74212 0 786900 -127.74333 -127.74333 0.89270179 1.0670103 -2.1973368 3.8084319 -127.74333 0 787000 -127.74333 -127.74333 0.37145959 0.28483108 0.25777096 0.57177673 -127.74333 0 787100 -127.74333 -127.74333 0.022897082 -0.31857445 -0.089112592 0.47637829 -127.74333 0 787200 -127.74333 -127.74333 -0.14701286 0.18131943 -0.3354963 -0.28686172 -127.74333 0 787300 -127.74333 -127.74333 -0.034837101 0.014141912 -0.077663079 -0.040990136 -127.74333 0 787400 -127.74333 -127.74333 -0.082792183 -0.1403181 -0.028481965 -0.079576485 -127.74333 0 787500 -127.74333 -127.74333 -0.021897695 -0.021091308 -0.021212683 -0.023389094 -127.74333 0 787600 -127.74333 -127.74333 0.0011573627 0.0030880207 0.0002281744 0.00015589293 -127.74333 0 787700 -127.74333 -127.74333 4.7863084e-06 4.7397489e-06 4.5742642e-06 5.044912e-06 -127.74333 0 787800 -127.74333 -127.74333 4.5258289e-09 -3.2505637e-08 -3.2493619e-08 7.8576743e-08 -127.74333 0 787881 -127.74333 -127.74333 -6.6888565e-09 -1.0800229e-09 -4.3728582e-09 -1.4613688e-08 -127.74333 0 Loop time of 2.52505 on 1 procs for 1083 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 = -127.742043409 -127.743334141 -127.743334141 Force two-norm initial, final = 0.52627 5.06237e-11 Force max component initial, final = 0.489981 3.00639e-11 Final line search alpha, max atom move = 1 3.00639e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0921 | 2.0921 | 2.0921 | 0.0 | 82.85 Neigh | 0.069044 | 0.069044 | 0.069044 | 0.0 | 2.73 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 4.62 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.02 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.06 Other | | 0.2453 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51756 ave 51756 max 51756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51756 Ave neighs/atom = 446.172 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 : 787881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787881 -127.72139 -127.72139 53.706076 -33.247327 37.848671 156.51688 -127.72139 0 787900 -127.72188 -127.72188 3.1231748 2.1164542 2.4546492 4.7984209 -127.72188 0 788000 -127.72196 -127.72196 0.73907882 0.44414615 2.0667659 -0.2936756 -127.72196 0 788100 -127.72196 -127.72196 -0.033178973 -0.069228473 0.026505804 -0.056814248 -127.72196 0 788200 -127.72196 -127.72196 -0.0095841497 -0.011642143 -0.030302478 0.013192172 -127.72196 0 788300 -127.72196 -127.72196 0.0059962163 0.0045359713 0.0060536962 0.0073989814 -127.72196 0 788400 -127.72196 -127.72196 0.00045604539 0.00017159355 0.00087613522 0.0003204074 -127.72196 0 788500 -127.72196 -127.72196 0.00058275472 0.00031296302 0.0010779479 0.0003573533 -127.72196 0 788600 -127.72196 -127.72196 0.00024708097 0.00044898424 0.00034353581 -5.1277127e-05 -127.72196 0 788620 -127.72196 -127.72196 -0.00028327983 0.00018342758 -0.00082223244 -0.00021103463 -127.72196 0 Loop time of 1.63269 on 1 procs for 739 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 = -127.721388045 -127.721963255 -127.721963255 Force two-norm initial, final = 0.346943 1.79051e-06 Force max component initial, final = 0.322061 1.69207e-06 Final line search alpha, max atom move = 1 1.69207e-06 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3409 | 1.3409 | 1.3409 | 0.0 | 82.13 Neigh | 0.07919 | 0.07919 | 0.07919 | 0.0 | 4.85 Comm | 0.063117 | 0.063117 | 0.063117 | 0.0 | 3.87 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.05 Other | | 0.1483 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788620 -127.7114 -127.7114 27.399944 -13.621442 18.52554 77.295732 -127.7114 0 788700 -127.71154 -127.71154 0.50810713 0.49425514 -0.55192188 1.5819881 -127.71154 0 788800 -127.71154 -127.71154 0.21905783 0.43216521 -0.047938974 0.27294726 -127.71154 0 788900 -127.71154 -127.71154 0.14397621 0.0036233036 0.19737284 0.23093249 -127.71154 0 789000 -127.71154 -127.71154 -0.19300558 -0.78350588 -0.00089601968 0.20538515 -127.71154 0 789100 -127.71154 -127.71154 -0.045494754 -0.10072656 0.024481767 -0.060239472 -127.71154 0 789200 -127.71154 -127.71154 -0.015591604 -0.027395438 0.0023769091 -0.021756282 -127.71154 0 789300 -127.71154 -127.71154 -0.026272262 -0.0025828235 -0.048437513 -0.027796449 -127.71154 0 789400 -127.71154 -127.71154 0.00027835467 0.004609144 0.0021909491 -0.0059650291 -127.71154 0 789500 -127.71154 -127.71154 1.1145389e-07 1.0012188e-06 1.2974507e-06 -1.9643079e-06 -127.71154 0 789600 -127.71154 -127.71154 -7.5871499e-09 -5.3904005e-08 1.6369728e-08 1.4772828e-08 -127.71154 0 789636 -127.71154 -127.71154 5.4258238e-10 1.1351739e-09 -7.1525682e-10 1.2078301e-09 -127.71154 0 Loop time of 3.19479 on 1 procs for 1016 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 = -127.711400457 -127.711541241 -127.711541241 Force two-norm initial, final = 0.170154 1.04359e-11 Force max component initial, final = 0.159069 2.48562e-12 Final line search alpha, max atom move = 1 2.48562e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6784 | 2.6784 | 2.6784 | 0.0 | 83.84 Neigh | 0.065566 | 0.065566 | 0.065566 | 0.0 | 2.05 Comm | 0.12901 | 0.12901 | 0.12901 | 0.0 | 4.04 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.01 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.05 Other | | 0.3199 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 789636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789636 -127.71214 -127.71214 -1.2770423 0.67481864 -0.78425965 -3.7216858 -127.71214 0 789700 -127.71214 -127.71214 -0.24580933 -0.14320973 -0.39805529 -0.19616298 -127.71214 0 789800 -127.71214 -127.71214 0.0013542951 0.0036582684 -0.0014516038 0.0018562206 -127.71214 0 789900 -127.71214 -127.71214 0.0046272221 -0.0053821649 0.018131099 0.0011327323 -127.71214 0 790000 -127.71214 -127.71214 -5.619746e-07 -1.6402965e-05 8.9822005e-06 5.7348406e-06 -127.71214 0 790100 -127.71214 -127.71214 -1.1153903e-09 -2.9930134e-10 -7.8892297e-09 4.8423601e-09 -127.71214 0 790152 -127.71214 -127.71214 -1.6478647e-10 4.65527e-10 -7.5084307e-11 -8.8480211e-10 -127.71214 0 Loop time of 1.44835 on 1 procs for 516 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 = -127.712138004 -127.712138301 -127.712138301 Force two-norm initial, final = 0.0081198 2.75981e-12 Force max component initial, final = 0.00765947 1.82098e-12 Final line search alpha, max atom move = 1 1.82098e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2384 | 1.2384 | 1.2384 | 0.0 | 85.51 Neigh | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.12 Comm | 0.043085 | 0.043085 | 0.043085 | 0.0 | 2.97 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.05 Other | | 0.1641 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51918 ave 51918 max 51918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51918 Ave neighs/atom = 447.569 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 : 790152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790152 -127.72365 -127.72365 -28.795915 15.85518 -18.605732 -83.637191 -127.72365 0 790200 -127.72381 -127.72381 -8.6325532 -11.506555 -13.694267 -0.69683796 -127.72381 0 790300 -127.72382 -127.72382 0.083321294 -0.0014630015 -0.310008 0.56143489 -127.72382 0 790400 -127.72382 -127.72382 1.1037238 1.0369978 1.4400625 0.83411095 -127.72382 0 790500 -127.72382 -127.72382 0.053044721 0.01843362 0.031359595 0.10934095 -127.72382 0 790600 -127.72382 -127.72382 -0.0037918972 -0.0043632352 -0.0005414973 -0.006470959 -127.72382 0 790700 -127.72382 -127.72382 -1.005552e-05 -4.1638461e-06 -1.8189559e-05 -7.8131549e-06 -127.72382 0 790800 -127.72382 -127.72382 -1.1325099e-07 -1.0408158e-07 -6.1806337e-08 -1.7386505e-07 -127.72382 0 790811 -127.72382 -127.72382 3.9117184e-08 4.3702812e-08 3.0386856e-08 4.3261882e-08 -127.72382 0 Loop time of 1.7895 on 1 procs for 659 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 = -127.723650279 -127.7238156 -127.7238156 Force two-norm initial, final = 0.183687 2.26194e-10 Force max component initial, final = 0.17213 8.99354e-11 Final line search alpha, max atom move = 1 8.99354e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4787 | 1.4787 | 1.4787 | 0.0 | 82.63 Neigh | 0.069268 | 0.069268 | 0.069268 | 0.0 | 3.87 Comm | 0.053531 | 0.053531 | 0.053531 | 0.0 | 2.99 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.05 Other | | 0.1867 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51918 ave 51918 max 51918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51918 Ave neighs/atom = 447.569 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 : 790811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790811 -127.74584 -127.74584 -54.552595 31.577007 -38.466579 -156.76821 -127.74584 0 790900 -127.74644 -127.74644 -4.23408 -13.555031 1.1543424 -0.30155129 -127.74644 0 791000 -127.74644 -127.74644 -0.34441706 0.32927521 0.026895323 -1.3894217 -127.74644 0 791100 -127.74644 -127.74644 -0.10873725 0.24208414 -0.49366575 -0.074630144 -127.74644 0 791200 -127.74644 -127.74644 0.018622417 0.011111242 0.023094198 0.02166181 -127.74644 0 791300 -127.74644 -127.74644 0.00038913853 0.00036131882 0.0024475976 -0.0016415009 -127.74644 0 791310 -127.74644 -127.74644 5.5320361e-05 -0.00043783248 0.00040540697 0.0001983866 -127.74644 0 Loop time of 0.973382 on 1 procs for 499 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 = -127.745835686 -127.746444485 -127.746444485 Force two-norm initial, final = 0.346928 1.46351e-06 Force max component initial, final = 0.322616 9.00875e-07 Final line search alpha, max atom move = 1 9.00875e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71705 | 0.71705 | 0.71705 | 0.0 | 73.67 Neigh | 0.098588 | 0.098588 | 0.098588 | 0.0 | 10.13 Comm | 0.047939 | 0.047939 | 0.047939 | 0.0 | 4.92 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.03 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.07 Other | | 0.1089 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 Neighbor list builds = 84 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791310 -127.77816 -127.77816 -79.08125 43.703804 -55.964425 -224.98313 -127.77816 0 791400 -127.77943 -127.77943 -0.35438206 0.98170691 21.786751 -23.831604 -127.77943 0 791500 -127.77944 -127.77944 0.032170783 -0.19882983 0.24661319 0.048728985 -127.77944 0 791600 -127.77944 -127.77944 -0.21679984 -0.066688476 -0.24627534 -0.33743569 -127.77944 0 791700 -127.77944 -127.77944 0.001640592 -0.0015103598 0.0014375356 0.0049946001 -127.77944 0 791800 -127.77944 -127.77944 2.4470406e-05 0.00011427109 -7.0487678e-05 2.9627802e-05 -127.77944 0 791812 -127.77944 -127.77944 -3.8623166e-05 -0.00017781458 -6.3959067e-05 0.00012590415 -127.77944 0 Loop time of 1.32781 on 1 procs for 502 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 = -127.778157465 -127.779438455 -127.779438455 Force two-norm initial, final = 0.497684 5.6657e-07 Force max component initial, final = 0.462935 3.65791e-07 Final line search alpha, max atom move = 1 3.65791e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 76.26 Neigh | 0.098375 | 0.098375 | 0.098375 | 0.0 | 7.41 Comm | 0.072891 | 0.072891 | 0.072891 | 0.0 | 5.49 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.05 Other | | 0.1431 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51974 ave 51974 max 51974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51974 Ave neighs/atom = 448.052 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791812 -127.81956 -127.81956 -99.547212 57.956885 -73.739514 -282.85901 -127.81956 0 791900 -127.8216 -127.8216 -1.8767457 -3.4187418 -1.910853 -0.3006423 -127.8216 0 792000 -127.82163 -127.82163 0.52165359 0.45435485 1.3136939 -0.20308796 -127.82163 0 792100 -127.82163 -127.82163 -0.31584478 0.03360875 -0.55996761 -0.42117546 -127.82163 0 792200 -127.82163 -127.82163 -0.0011532711 -0.0060628863 0.031834844 -0.029231771 -127.82163 0 792300 -127.82163 -127.82163 -0.084014649 -0.061386376 -0.16567655 -0.024981016 -127.82163 0 792400 -127.82163 -127.82163 -0.0062083279 -0.0038365643 -0.013451366 -0.0013370535 -127.82163 0 792500 -127.82163 -127.82163 -0.00013067324 7.7101307e-05 5.9238972e-05 -0.00052836 -127.82163 0 792600 -127.82163 -127.82163 -2.3657873e-06 -1.7714145e-06 -4.0186388e-06 -1.3073085e-06 -127.82163 0 792700 -127.82163 -127.82163 -7.4986234e-10 1.3157536e-09 -1.3746659e-09 -2.1906748e-09 -127.82163 0 792728 -127.82163 -127.82163 -1.9754314e-10 3.9029578e-09 1.9488144e-09 -6.4444016e-09 -127.82163 0 Loop time of 2.5158 on 1 procs for 916 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 = -127.819562001 -127.82163164 -127.82163164 Force two-norm initial, final = 0.628568 1.62864e-11 Force max component initial, final = 0.581911 1.32582e-11 Final line search alpha, max atom move = 1 1.32582e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9999 | 1.9999 | 1.9999 | 0.0 | 79.49 Neigh | 0.17401 | 0.17401 | 0.17401 | 0.0 | 6.92 Comm | 0.090017 | 0.090017 | 0.090017 | 0.0 | 3.58 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.02 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.06 Other | | 0.25 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51950 ave 51950 max 51950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51950 Ave neighs/atom = 447.845 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 : 792728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792728 -127.8681 -127.8681 -116.3131 69.550057 -91.987897 -326.50145 -127.8681 0 792800 -127.87081 -127.87081 5.1094299 -1.0843815 7.9842456 8.4284258 -127.87081 0 792900 -127.87089 -127.87089 2.5084994 0.97015951 0.049294133 6.5060446 -127.87089 0 793000 -127.8709 -127.8709 -0.15733777 0.37208264 -1.0126592 0.16856322 -127.8709 0 793100 -127.8709 -127.8709 -0.026316845 -0.099495622 0.064572603 -0.044027515 -127.8709 0 793200 -127.8709 -127.8709 -0.075069787 -0.082377403 -0.022381862 -0.1204501 -127.8709 0 793300 -127.8709 -127.8709 0.0073679326 0.08732264 -0.10407156 0.038852714 -127.8709 0 793400 -127.8709 -127.8709 0.029679203 -0.0043962578 0.056837887 0.03659598 -127.8709 0 793500 -127.8709 -127.8709 0.001847144 0.00088401154 0.0012468315 0.0034105889 -127.8709 0 793600 -127.8709 -127.8709 1.8071818e-05 1.4911351e-05 1.3932267e-05 2.5371834e-05 -127.8709 0 793700 -127.8709 -127.8709 1.8695068e-06 1.7716548e-06 1.4090977e-06 2.4277679e-06 -127.8709 0 793800 -127.8709 -127.8709 -3.4421809e-08 9.0876716e-09 -8.2532207e-08 -2.9820892e-08 -127.8709 0 793885 -127.8709 -127.8709 2.121122e-09 -5.8328615e-09 -1.983254e-09 1.4179482e-08 -127.8709 0 Loop time of 3.50305 on 1 procs for 1157 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 = -127.868100518 -127.870895814 -127.870895814 Force two-norm initial, final = 0.730016 3.25603e-11 Force max component initial, final = 0.671533 2.9165e-11 Final line search alpha, max atom move = 1 2.9165e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8333 | 2.8333 | 2.8333 | 0.0 | 80.88 Neigh | 0.14916 | 0.14916 | 0.14916 | 0.0 | 4.26 Comm | 0.15531 | 0.15531 | 0.15531 | 0.0 | 4.43 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.01 Modify | 0.0017335 | 0.0017335 | 0.0017335 | 0.0 | 0.05 Other | | 0.3631 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52018 ave 52018 max 52018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52018 Ave neighs/atom = 448.431 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793885 -127.92008 -127.92008 -119.69472 86.943707 -106.47035 -339.55752 -127.92008 0 793900 -127.92263 -127.92263 -9.3648255 -2.3177249 -6.6648927 -19.111859 -127.92263 0 794000 -127.92318 -127.92318 -1.177949 -1.9624314 -4.1238515 2.5524358 -127.92318 0 794100 -127.92319 -127.92319 -0.23897814 -0.19998809 -0.54065409 0.023707767 -127.92319 0 794200 -127.92319 -127.92319 0.042508751 0.037708729 0.047229421 0.042588102 -127.92319 0 794300 -127.92319 -127.92319 0.051352509 0.027619885 0.07577552 0.050662122 -127.92319 0 794400 -127.92319 -127.92319 -0.00092415802 0.037125201 -0.0090526706 -0.030845004 -127.92319 0 794500 -127.92319 -127.92319 -0.0016895487 -0.0020212335 -0.0038077967 0.00076038426 -127.92319 0 794600 -127.92319 -127.92319 -0.0005347706 0.0095901482 -0.011809311 0.00061485044 -127.92319 0 794700 -127.92319 -127.92319 -1.0899299e-05 -8.1553894e-06 -1.3208806e-05 -1.1333702e-05 -127.92319 0 794800 -127.92319 -127.92319 -3.4358552e-10 -7.6548176e-10 -3.6662179e-09 3.4009431e-09 -127.92319 0 794882 -127.92319 -127.92319 -1.2387898e-09 -9.7389538e-10 -3.3796273e-09 6.3715339e-10 -127.92319 0 Loop time of 3.61262 on 1 procs for 997 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 = -127.920083636 -127.923187775 -127.923187775 Force two-norm initial, final = 0.771963 1.07404e-11 Force max component initial, final = 0.698189 6.94779e-12 Final line search alpha, max atom move = 1 6.94779e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.782 | 2.782 | 2.782 | 0.0 | 77.01 Neigh | 0.32856 | 0.32856 | 0.32856 | 0.0 | 9.09 Comm | 0.16065 | 0.16065 | 0.16065 | 0.0 | 4.45 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.02 Modify | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 0.05 Other | | 0.339 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52034 ave 52034 max 52034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52034 Ave neighs/atom = 448.569 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794882 -127.96899 -127.96899 -112.14121 100.42022 -118.64464 -318.1992 -127.96899 0 794900 -127.97132 -127.97132 -43.312395 -100.61839 -90.761998 61.4432 -127.97132 0 795000 -127.97169 -127.97169 -0.065155254 0.97780625 -0.69646386 -0.47680816 -127.97169 0 795100 -127.97169 -127.97169 0.056628957 -0.05112232 0.013708517 0.20730067 -127.97169 0 795200 -127.9717 -127.9717 0.44895525 0.94522445 0.93483325 -0.53319195 -127.9717 0 795300 -127.9717 -127.9717 -0.010262542 -0.012658172 -0.035138012 0.017008557 -127.9717 0 795400 -127.9717 -127.9717 -0.027829087 -0.055404058 0.010191123 -0.038274327 -127.9717 0 795500 -127.9717 -127.9717 0.0028529972 0.0099205437 0.0024243233 -0.0037858753 -127.9717 0 795509 -127.9717 -127.9717 0.0018995183 0.008844934 -0.009938222 0.0067918428 -127.9717 0 Loop time of 1.2591 on 1 procs for 627 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 = -127.968986429 -127.971695171 -127.971695171 Force two-norm initial, final = 0.744796 3.28929e-05 Force max component initial, final = 0.654089 2.04263e-05 Final line search alpha, max atom move = 1 2.04263e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95091 | 0.95091 | 0.95091 | 0.0 | 75.52 Neigh | 0.13885 | 0.13885 | 0.13885 | 0.0 | 11.03 Comm | 0.04573 | 0.04573 | 0.04573 | 0.0 | 3.63 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.03 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.07 Other | | 0.1224 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52063 ave 52063 max 52063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52063 Ave neighs/atom = 448.819 Neighbor list builds = 110 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795509 -128.00518 -128.00518 -79.220504 114.35255 -123.9288 -228.08527 -128.00518 0 795600 -128.00662 -128.00662 0.95464049 1.0750106 0.41781729 1.3710935 -128.00662 0 795700 -128.00663 -128.00663 -0.057068255 -0.49376537 0.66548576 -0.34292516 -128.00663 0 795800 -128.00663 -128.00663 0.14058249 0.27937238 0.10389627 0.038478812 -128.00663 0 795900 -128.00663 -128.00663 -0.027482567 0.035379182 0.0018317783 -0.11965866 -128.00663 0 796000 -128.00663 -128.00663 0.049540242 -0.010383906 0.14289987 0.016104761 -128.00663 0 796100 -128.00663 -128.00663 -0.040267163 -0.01152139 -0.061388502 -0.047891598 -128.00663 0 796200 -128.00663 -128.00663 -0.00041279787 0.006136079 -0.0099296185 0.002555146 -128.00663 0 796300 -128.00663 -128.00663 -4.800605e-05 8.6752367e-06 -9.8927979e-05 -5.3765408e-05 -128.00663 0 796392 -128.00663 -128.00663 -4.593669e-08 1.8778277e-08 -2.6905737e-07 1.1246903e-07 -128.00663 0 Loop time of 2.825 on 1 procs for 883 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 = -128.005175289 -128.006625999 -128.006625999 Force two-norm initial, final = 0.594245 6.02519e-10 Force max component initial, final = 0.468732 5.52926e-10 Final line search alpha, max atom move = 1 5.52926e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.24 | 2.24 | 2.24 | 0.0 | 79.29 Neigh | 0.16228 | 0.16228 | 0.16228 | 0.0 | 5.74 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 3.77 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.01 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.04 Other | | 0.3146 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 796392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796392 -128.0165 -128.0165 -20.081644 124.17111 -119.22719 -65.188857 -128.0165 0 796400 -128.01664 -128.01664 -4.3197118 -5.52416 -5.7033616 -1.7316137 -128.01664 0 796500 -128.01668 -128.01668 -0.25655404 0.10747224 -0.25538239 -0.62175198 -128.01668 0 796600 -128.01668 -128.01668 0.011295095 0.0027046995 0.040619288 -0.009438702 -128.01668 0 796700 -128.01668 -128.01668 0.013650491 0.0016156996 -0.0061677315 0.045503505 -128.01668 0 796800 -128.01668 -128.01668 -0.00020449802 0.00043178627 -0.0014748604 0.00042958005 -128.01668 0 796900 -128.01668 -128.01668 -8.2263119e-07 -5.1588834e-07 -7.5227905e-07 -1.1997262e-06 -128.01668 0 797000 -128.01668 -128.01668 3.5599214e-07 5.1236616e-07 1.4203144e-07 4.1357882e-07 -128.01668 0 797100 -128.01668 -128.01668 -2.9317212e-09 -3.314515e-09 -2.4244911e-09 -3.0561574e-09 -128.01668 0 Loop time of 1.49025 on 1 procs for 708 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 = -128.016504376 -128.016680093 -128.016680093 Force two-norm initial, final = 0.379885 1.06518e-11 Force max component initial, final = 0.255136 6.80866e-12 Final line search alpha, max atom move = 1 6.80866e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 80.05 Neigh | 0.089962 | 0.089962 | 0.089962 | 0.0 | 6.04 Comm | 0.057172 | 0.057172 | 0.057172 | 0.0 | 3.84 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.06 Other | | 0.149 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52121 ave 52121 max 52121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52121 Ave neighs/atom = 449.319 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 : 797100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797100 -127.99298 -127.99298 57.858717 123.6491 -103.55534 153.48238 -127.99298 0 797200 -127.99361 -127.99361 -1.6507888 -0.93388957 -1.893606 -2.1248709 -127.99361 0 797300 -127.99361 -127.99361 0.24899896 0.1728618 0.72786135 -0.15372627 -127.99361 0 797400 -127.99361 -127.99361 0.046834173 0.44047741 -0.46584773 0.16587284 -127.99361 0 797500 -127.99361 -127.99361 -0.015986306 -0.016983052 -0.014172613 -0.016803252 -127.99361 0 797600 -127.99361 -127.99361 -8.8159304e-05 -0.00040236583 -0.00020825757 0.0003461455 -127.99361 0 797700 -127.99361 -127.99361 -3.3416318e-07 1.4031515e-06 -3.4526889e-06 1.0470479e-06 -127.99361 0 797748 -127.99361 -127.99361 -1.6486728e-06 -3.0916138e-06 2.3578344e-06 -4.2122389e-06 -127.99361 0 Loop time of 2.07518 on 1 procs for 648 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 = -127.992984761 -127.993608063 -127.993608063 Force two-norm initial, final = 0.464084 1.19057e-08 Force max component initial, final = 0.315348 8.65433e-09 Final line search alpha, max atom move = 1 8.65433e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.684 | 1.684 | 1.684 | 0.0 | 81.15 Neigh | 0.12302 | 0.12302 | 0.12302 | 0.0 | 5.93 Comm | 0.05905 | 0.05905 | 0.05905 | 0.0 | 2.85 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.04 Other | | 0.2079 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52039 ave 52039 max 52039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52039 Ave neighs/atom = 448.612 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 : 797748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797748 -127.93336 -127.93336 144.56748 110.59566 -78.126927 401.23371 -127.93336 0 797800 -127.93702 -127.93702 -1.7832872 0.29226984 -3.6637203 -1.9784112 -127.93702 0 797900 -127.93719 -127.93719 -9.123646 -1.8669118 -10.355993 -15.148033 -127.93719 0 798000 -127.93719 -127.93719 -0.23847118 -0.59185801 -0.18939058 0.065835051 -127.93719 0 798100 -127.93719 -127.93719 -0.078694237 -0.12050759 -0.048114559 -0.067460561 -127.93719 0 798200 -127.93719 -127.93719 0.011056415 -0.01046533 -0.0039614674 0.047596044 -127.93719 0 798300 -127.93719 -127.93719 3.8298996e-06 6.1393726e-06 4.9835492e-06 3.6677714e-07 -127.93719 0 798400 -127.93719 -127.93719 3.1299581e-08 7.9502881e-08 9.4033606e-08 -7.9637742e-08 -127.93719 0 798495 -127.93719 -127.93719 2.535328e-08 -4.5888987e-10 1.7582241e-08 5.8936489e-08 -127.93719 0 Loop time of 1.51201 on 1 procs for 747 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 = -127.933364925 -127.93718963 -127.93718963 Force two-norm initial, final = 0.893706 1.2818e-10 Force max component initial, final = 0.824481 1.21097e-10 Final line search alpha, max atom move = 1 1.21097e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1939 | 1.1939 | 1.1939 | 0.0 | 78.96 Neigh | 0.076858 | 0.076858 | 0.076858 | 0.0 | 5.08 Comm | 0.078692 | 0.078692 | 0.078692 | 0.0 | 5.20 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.03 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.07 Other | | 0.1611 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52023 ave 52023 max 52023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52023 Ave neighs/atom = 448.474 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 : 798495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798495 -127.84736 -127.84736 217.55291 87.80964 -49.517494 614.36659 -127.84736 0 798500 -127.85224 -127.85224 -636.36783 -623.70735 -756.60118 -528.79498 -127.85224 0 798600 -127.85572 -127.85572 14.898662 17.210111 3.1193845 24.366491 -127.85572 0 798700 -127.85575 -127.85575 3.6572516 2.454957 5.7358747 2.7809229 -127.85575 0 798800 -127.85575 -127.85575 0.47941052 0.077430117 0.69820844 0.66259302 -127.85575 0 798900 -127.85575 -127.85575 0.01574733 -0.069342295 0.060120438 0.056463848 -127.85575 0 799000 -127.85575 -127.85575 0.022655004 0.023515701 0.061882315 -0.017433003 -127.85575 0 799100 -127.85575 -127.85575 0.0067065575 0.017061604 0.0041100421 -0.0010519732 -127.85575 0 799200 -127.85575 -127.85575 -8.4316061e-05 -8.9500786e-05 -7.4896319e-05 -8.8551079e-05 -127.85575 0 799300 -127.85575 -127.85575 7.1918537e-09 -8.3249502e-08 1.6582495e-07 -6.0999892e-08 -127.85575 0 799400 -127.85575 -127.85575 2.4427253e-09 3.6092383e-09 4.6649423e-09 -9.4600459e-10 -127.85575 0 799451 -127.85575 -127.85575 1.05641e-08 1.0805682e-08 1.323838e-08 7.648238e-09 -127.85575 0 Loop time of 2.22119 on 1 procs for 956 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 = -127.847359711 -127.855752163 -127.855752163 Force two-norm initial, final = 1.3163 3.86597e-11 Force max component initial, final = 1.26281 2.72242e-11 Final line search alpha, max atom move = 1 2.72242e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7089 | 1.7089 | 1.7089 | 0.0 | 76.94 Neigh | 0.19316 | 0.19316 | 0.19316 | 0.0 | 8.70 Comm | 0.096428 | 0.096428 | 0.096428 | 0.0 | 4.34 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.02 Modify | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.07 Other | | 0.2206 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 Neighbor list builds = 121 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 : 799451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799451 -127.74957 -127.74957 256.44975 52.424397 -26.797489 743.72235 -127.74957 0 799500 -127.76077 -127.76077 3.6445435 -79.956667 -18.119798 109.0101 -127.76077 0 799600 -127.76132 -127.76132 0.8128888 -2.0178036 2.8756956 1.5807744 -127.76132 0 799700 -127.76134 -127.76134 -0.66204792 -0.74620222 -0.53562781 -0.70431372 -127.76134 0 799800 -127.76134 -127.76134 -0.53732715 -0.55892856 -0.52940453 -0.52364835 -127.76134 0 799900 -127.76134 -127.76134 0.026832019 0.068199766 0.059114622 -0.04681833 -127.76134 0 800000 -127.76134 -127.76134 0.0062798895 -0.086614099 0.066442564 0.039011203 -127.76134 0 800100 -127.76134 -127.76134 0.00019788238 0.00045874899 -0.00031525591 0.00045015405 -127.76134 0 800200 -127.76134 -127.76134 6.7325584e-08 5.2212296e-07 4.5650264e-07 -7.7664885e-07 -127.76134 0 800261 -127.76134 -127.76134 -5.3834174e-09 -5.7871642e-09 -6.9893447e-09 -3.3737434e-09 -127.76134 0 Loop time of 2.13193 on 1 procs for 810 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 = -127.749568733 -127.761340086 -127.761340086 Force two-norm initial, final = 1.57802 2.43529e-11 Force max component initial, final = 1.52937 1.43801e-11 Final line search alpha, max atom move = 1 1.43801e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.603 | 1.603 | 1.603 | 0.0 | 75.19 Neigh | 0.23644 | 0.23644 | 0.23644 | 0.0 | 11.09 Comm | 0.076622 | 0.076622 | 0.076622 | 0.0 | 3.59 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.02 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.06 Other | | 0.2143 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 800261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800261 -127.65146 -127.65146 266.46952 18.485188 -10.947169 791.87054 -127.65146 0 800300 -127.66389 -127.66389 -87.270581 -37.353241 -121.46483 -102.99367 -127.66389 0 800400 -127.66439 -127.66439 -1.423366 -1.1340796 -2.8299142 -0.30610406 -127.66439 0 800500 -127.66439 -127.66439 0.7434509 -1.644751 2.3765715 1.4985322 -127.66439 0 800600 -127.66439 -127.66439 -0.11612895 -0.24472903 0.02077354 -0.12443137 -127.66439 0 800700 -127.66439 -127.66439 -0.016918886 -4.9444171e-05 -0.051266179 0.00055896451 -127.66439 0 800800 -127.66439 -127.66439 -0.046506536 0.027037268 -0.085271557 -0.08128532 -127.66439 0 800900 -127.66439 -127.66439 -0.011242891 -0.0094029515 -0.0038946875 -0.020431033 -127.66439 0 801000 -127.66439 -127.66439 -5.7977823e-05 -0.00025451819 0.00088976047 -0.00080917575 -127.66439 0 801100 -127.66439 -127.66439 0.00015382644 0.00034248907 0.00019007002 -7.1079754e-05 -127.66439 0 801200 -127.66439 -127.66439 -5.2824476e-07 -2.4489011e-07 -1.0461877e-06 -2.9365652e-07 -127.66439 0 801300 -127.66439 -127.66439 1.7458113e-08 5.9780174e-08 1.0560549e-08 -1.7966384e-08 -127.66439 0 801363 -127.66439 -127.66439 1.5351254e-09 5.0212398e-09 -4.007071e-09 3.5912075e-09 -127.66439 0 Loop time of 2.40892 on 1 procs for 1102 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 = -127.651464478 -127.664392747 -127.664392747 Force two-norm initial, final = 1.67531 1.82463e-11 Force max component initial, final = 1.62925 1.03382e-11 Final line search alpha, max atom move = 1 1.03382e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9153 | 1.9153 | 1.9153 | 0.0 | 79.51 Neigh | 0.14918 | 0.14918 | 0.14918 | 0.0 | 6.19 Comm | 0.10165 | 0.10165 | 0.10165 | 0.0 | 4.22 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.02 Modify | 0.0017121 | 0.0017121 | 0.0017121 | 0.0 | 0.07 Other | | 0.2407 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51836 ave 51836 max 51836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51836 Ave neighs/atom = 446.862 Neighbor list builds = 128 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801363 -127.55997 -127.55997 254.91502 -6.3275257 -3.1154096 774.18801 -127.55997 0 801400 -127.57133 -127.57133 26.110245 98.363034 56.098267 -76.130565 -127.57133 0 801500 -127.57207 -127.57207 -1.7951625 1.5383439 -4.5877974 -2.3360339 -127.57207 0 801600 -127.57213 -127.57213 0.19504078 -0.11800027 0.10509431 0.59802831 -127.57213 0 801700 -127.57213 -127.57213 -0.14029935 -0.89231411 0.35581196 0.1156041 -127.57213 0 801800 -127.57213 -127.57213 -0.0028589422 0.0010473127 -0.014795888 0.0051717484 -127.57213 0 801900 -127.57213 -127.57213 0.0040795166 -0.0069633056 0.028348767 -0.0091469112 -127.57213 0 801939 -127.57213 -127.57213 -0.00058718175 -0.019105948 0.011955081 0.0053893215 -127.57213 0 Loop time of 1.75733 on 1 procs for 576 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 = -127.559967509 -127.572131862 -127.572131862 Force two-norm initial, final = 1.63714 4.87258e-05 Force max component initial, final = 1.59379 3.93597e-05 Final line search alpha, max atom move = 1 3.93597e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3353 | 1.3353 | 1.3353 | 0.0 | 75.99 Neigh | 0.18132 | 0.18132 | 0.18132 | 0.0 | 10.32 Comm | 0.052994 | 0.052994 | 0.052994 | 0.0 | 3.02 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.02 Modify | 0.0049644 | 0.0049644 | 0.0049644 | 0.0 | 0.28 Other | | 0.1824 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51783 ave 51783 max 51783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51783 Ave neighs/atom = 446.405 Neighbor list builds = 119 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 : 801939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801939 -127.47799 -127.47799 234.5421 -20.02461 3.1547216 720.49618 -127.47799 0 802000 -127.48816 -127.48816 -1.152916 -6.0445686 4.5630228 -1.977202 -127.48816 0 802100 -127.48839 -127.48839 1.1223288 1.444969 1.2274896 0.6945277 -127.48839 0 802200 -127.4884 -127.4884 0.47347845 -0.014648928 2.2785655 -0.84348124 -127.4884 0 802300 -127.4884 -127.4884 -0.0052255163 0.0073812485 -0.019589732 -0.0034680658 -127.4884 0 802400 -127.4884 -127.4884 -0.074881649 -0.059206781 -0.26245602 0.097017856 -127.4884 0 802500 -127.4884 -127.4884 -0.028037103 -0.025637473 -0.018462518 -0.040011319 -127.4884 0 802600 -127.4884 -127.4884 -0.018120399 -0.06496262 0.009887996 0.00071342724 -127.4884 0 802700 -127.4884 -127.4884 -0.054802876 -0.036837391 -0.064931664 -0.062639572 -127.4884 0 802800 -127.4884 -127.4884 2.2947029e-06 4.0154163e-07 3.3372921e-06 3.145275e-06 -127.4884 0 802900 -127.4884 -127.4884 6.0808363e-08 7.7387583e-07 -7.7097391e-07 1.7952317e-07 -127.4884 0 803000 -127.4884 -127.4884 3.1215035e-11 7.9656999e-10 -2.0003938e-10 -5.028855e-10 -127.4884 0 803019 -127.4884 -127.4884 -9.4653113e-10 -1.1043637e-10 -6.4593614e-10 -2.0832209e-09 -127.4884 0 Loop time of 2.42302 on 1 procs for 1080 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 = -127.477988253 -127.488395793 -127.488395793 Force two-norm initial, final = 1.52357 7.3856e-12 Force max component initial, final = 1.48411 4.29096e-12 Final line search alpha, max atom move = 1 4.29096e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8921 | 1.8921 | 1.8921 | 0.0 | 78.09 Neigh | 0.17542 | 0.17542 | 0.17542 | 0.0 | 7.24 Comm | 0.085515 | 0.085515 | 0.085515 | 0.0 | 3.53 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.02 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.06 Other | | 0.268 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51754 ave 51754 max 51754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51754 Ave neighs/atom = 446.155 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 : 803019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803019 -127.47196 -127.47196 42.756427 10.429814 -12.472657 130.31213 -127.47196 0 803100 -127.47233 -127.47233 -1.5767047 -1.9315885 -0.64322481 -2.1553007 -127.47233 0 803200 -127.47234 -127.47234 -0.30678023 -0.51729539 -0.24449185 -0.15855346 -127.47234 0 803300 -127.47234 -127.47234 -0.52386269 -0.89921656 0.14471208 -0.81708359 -127.47234 0 803400 -127.47234 -127.47234 -0.025753476 0.30629552 -0.0037727453 -0.37978321 -127.47234 0 803500 -127.47234 -127.47234 0.061425768 -0.012533944 0.10741019 0.089401062 -127.47234 0 803600 -127.47234 -127.47234 0.026573092 -0.031069245 0.083090598 0.027697924 -127.47234 0 803700 -127.47234 -127.47234 0.051080177 0.050170478 0.055884014 0.047186038 -127.47234 0 803800 -127.47234 -127.47234 -0.00013417971 -0.00020938579 -4.9419606e-05 -0.00014373372 -127.47234 0 803900 -127.47234 -127.47234 -3.940838e-08 -2.7960005e-08 -4.2179937e-08 -4.8085198e-08 -127.47234 0 804000 -127.47234 -127.47234 -2.1876144e-10 1.8570108e-09 -3.5374069e-10 -2.1595544e-09 -127.47234 0 804067 -127.47234 -127.47234 -5.4355461e-10 -3.1169718e-10 -5.6043774e-10 -7.5852892e-10 -127.47234 0 Loop time of 2.34794 on 1 procs for 1048 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 = -127.47195804 -127.472336005 -127.472336005 Force two-norm initial, final = 0.277398 2.51032e-12 Force max component initial, final = 0.26857 1.5633e-12 Final line search alpha, max atom move = 1 1.5633e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9584 | 1.9584 | 1.9584 | 0.0 | 83.41 Neigh | 0.081314 | 0.081314 | 0.081314 | 0.0 | 3.46 Comm | 0.079738 | 0.079738 | 0.079738 | 0.0 | 3.40 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.02 Modify | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 0.06 Other | | 0.2266 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 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 : 804067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804067 -127.39063 -127.39063 209.32405 -23.841608 2.9238406 648.88991 -127.39063 0 804100 -127.39836 -127.39836 -0.097365979 -5.2807012 7.3764881 -2.3878848 -127.39836 0 804200 -127.39899 -127.39899 6.3092864 7.6372608 3.5795793 7.711019 -127.39899 0 804300 -127.39901 -127.39901 -1.6131234 -2.0670446 0.9142121 -3.6865376 -127.39901 0 804400 -127.39901 -127.39901 0.31068083 0.3989538 0.31069423 0.22239447 -127.39901 0 804500 -127.39901 -127.39901 0.0091763323 0.05875017 -0.064277942 0.033056769 -127.39901 0 804600 -127.39901 -127.39901 0.00032389525 0.00042959776 0.00076519067 -0.00022310269 -127.39901 0 804700 -127.39901 -127.39901 7.0150107e-08 -8.9537086e-07 1.2894091e-07 9.7688028e-07 -127.39901 0 804800 -127.39901 -127.39901 4.5467714e-11 -1.5088461e-09 -1.7136002e-09 3.3588494e-09 -127.39901 0 804900 -127.39901 -127.39901 2.2919318e-08 1.820935e-08 1.783681e-08 3.2711793e-08 -127.39901 0 804931 -127.39901 -127.39901 1.7226515e-09 4.3925949e-09 -4.4028356e-09 5.1781952e-09 -127.39901 0 Loop time of 1.67303 on 1 procs for 864 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 = -127.390631687 -127.399008859 -127.399008859 Force two-norm initial, final = 1.37203 1.7664e-11 Force max component initial, final = 1.33749 1.06732e-11 Final line search alpha, max atom move = 1 1.06732e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3276 | 1.3276 | 1.3276 | 0.0 | 79.35 Neigh | 0.098291 | 0.098291 | 0.098291 | 0.0 | 5.88 Comm | 0.082679 | 0.082679 | 0.082679 | 0.0 | 4.94 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.03 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.07 Other | | 0.1629 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51686 ave 51686 max 51686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51686 Ave neighs/atom = 445.569 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 : 804931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804931 -127.33054 -127.33054 175.44125 -32.222187 3.4614015 555.08454 -127.33054 0 805000 -127.33654 -127.33654 29.497355 34.905764 43.67422 9.9120814 -127.33654 0 805100 -127.33674 -127.33674 1.0248821 -1.3830054 1.1378191 3.3198326 -127.33674 0 805200 -127.33674 -127.33674 0.15160337 0.32856118 0.10365945 0.022589475 -127.33674 0 805300 -127.33674 -127.33674 -0.0077641726 -0.014798796 -0.0099011809 0.0014074594 -127.33674 0 805400 -127.33674 -127.33674 0.00065046988 0.00034645079 0.00011441269 0.0014905462 -127.33674 0 805500 -127.33674 -127.33674 4.4973179e-08 -5.4504456e-08 7.4042247e-08 1.1538175e-07 -127.33674 0 805600 -127.33674 -127.33674 -1.7346447e-08 -1.2639619e-08 -5.0027053e-09 -3.4397016e-08 -127.33674 0 805700 -127.33674 -127.33674 -1.5399442e-09 -4.075882e-09 -5.1596338e-10 -2.798723e-11 -127.33674 0 805761 -127.33674 -127.33674 -5.8974194e-10 -1.0086109e-11 5.8472464e-10 -2.3438643e-09 -127.33674 0 Loop time of 2.72287 on 1 procs for 830 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 = -127.330540745 -127.336741391 -127.336741391 Force two-norm initial, final = 1.17492 5.95962e-12 Force max component initial, final = 1.14473 4.83363e-12 Final line search alpha, max atom move = 1 4.83363e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0905 | 2.0905 | 2.0905 | 0.0 | 76.77 Neigh | 0.23454 | 0.23454 | 0.23454 | 0.0 | 8.61 Comm | 0.14595 | 0.14595 | 0.14595 | 0.0 | 5.36 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.02 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.05 Other | | 0.2502 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51610 ave 51610 max 51610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51610 Ave neighs/atom = 444.914 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805761 -127.2809 -127.2809 145.11566 -33.21226 5.9059697 462.65327 -127.2809 0 805800 -127.28503 -127.28503 20.263173 29.556033 29.231181 2.0023043 -127.28503 0 805900 -127.28524 -127.28524 -2.1641268 -1.6213675 -9.1125894 4.2415764 -127.28524 0 806000 -127.28525 -127.28525 0.19575061 0.1138344 0.14199473 0.3314227 -127.28525 0 806100 -127.28525 -127.28525 0.00063230487 -0.0088521295 -0.00049815807 0.011247202 -127.28525 0 806200 -127.28525 -127.28525 0.003500692 -0.00099569539 -0.0034279566 0.014925728 -127.28525 0 806300 -127.28525 -127.28525 0.00013222336 0.00018610172 9.9865808e-05 0.00011070255 -127.28525 0 806400 -127.28525 -127.28525 1.5866505e-06 3.2019929e-06 4.7862584e-06 -3.2282998e-06 -127.28525 0 806500 -127.28525 -127.28525 -7.4209526e-08 -1.2510069e-07 -3.9303175e-08 -5.8224716e-08 -127.28525 0 806573 -127.28525 -127.28525 6.1293244e-09 2.2781249e-08 3.975498e-09 -8.3687737e-09 -127.28525 0 Loop time of 1.70332 on 1 procs for 812 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 = -127.280899771 -127.285250125 -127.285250125 Force two-norm initial, final = 0.980089 5.08594e-11 Force max component initial, final = 0.954537 4.70217e-11 Final line search alpha, max atom move = 1 4.70217e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3468 | 1.3468 | 1.3468 | 0.0 | 79.07 Neigh | 0.10113 | 0.10113 | 0.10113 | 0.0 | 5.94 Comm | 0.070894 | 0.070894 | 0.070894 | 0.0 | 4.16 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.06 Other | | 0.183 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51602 ave 51602 max 51602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51602 Ave neighs/atom = 444.845 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 : 806573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806573 -127.24122 -127.24122 115.99955 -28.669978 4.745476 371.92314 -127.24122 0 806600 -127.24379 -127.24379 -3.1222286 99.196022 -22.716573 -85.846135 -127.24379 0 806700 -127.24404 -127.24404 -5.6456807 -5.021677 -4.6757709 -7.2395941 -127.24404 0 806800 -127.24406 -127.24406 0.23382673 -0.19437234 0.5172581 0.37859444 -127.24406 0 806900 -127.24406 -127.24406 -0.077918542 -0.033644635 -0.082836376 -0.11727461 -127.24406 0 807000 -127.24406 -127.24406 -0.0072934401 -0.011373167 -0.011883809 0.0013766554 -127.24406 0 807100 -127.24406 -127.24406 0.0010355025 -5.4870261e-05 0.0006966761 0.0024647017 -127.24406 0 807200 -127.24406 -127.24406 0.00068895616 -9.3166702e-05 -0.0012249852 0.0033850204 -127.24406 0 807300 -127.24406 -127.24406 3.3952919e-06 6.0117843e-05 6.4126618e-05 -0.00011405858 -127.24406 0 807400 -127.24406 -127.24406 -1.0883377e-07 -1.7235075e-07 -1.3047749e-06 1.1506244e-06 -127.24406 0 807500 -127.24406 -127.24406 -9.1093281e-09 -4.2567361e-08 -1.6162484e-08 3.1401861e-08 -127.24406 0 807566 -127.24406 -127.24406 -2.9762116e-09 -4.0929453e-09 2.2385446e-09 -7.0742341e-09 -127.24406 0 Loop time of 2.59179 on 1 procs for 993 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 = -127.241220682 -127.244063386 -127.244063386 Force two-norm initial, final = 0.788099 1.80238e-11 Force max component initial, final = 0.767637 1.4601e-11 Final line search alpha, max atom move = 1 1.4601e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0899 | 2.0899 | 2.0899 | 0.0 | 80.63 Neigh | 0.18041 | 0.18041 | 0.18041 | 0.0 | 6.96 Comm | 0.086861 | 0.086861 | 0.086861 | 0.0 | 3.35 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.02 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.05 Other | | 0.2329 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51618 ave 51618 max 51618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51618 Ave neighs/atom = 444.983 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807566 -127.21105 -127.21105 86.27427 -27.673471 4.8271119 281.66917 -127.21105 0 807600 -127.21259 -127.21259 -3.7304787 -3.3808778 -3.8663208 -3.9442375 -127.21259 0 807700 -127.21271 -127.21271 2.0588269 4.209574 5.0350855 -3.0681789 -127.21271 0 807800 -127.21271 -127.21271 -0.16549084 -0.27639052 -0.08703734 -0.13304466 -127.21271 0 807900 -127.21271 -127.21271 -0.023758316 -0.049083309 -0.0089617749 -0.013229865 -127.21271 0 808000 -127.21271 -127.21271 -0.00087598821 0.0026204571 -0.0042874869 -0.00096093484 -127.21271 0 808072 -127.21271 -127.21271 -0.0011950328 -0.0008287691 -0.0020160835 -0.0007402459 -127.21271 0 Loop time of 1.42223 on 1 procs for 506 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 = -127.211049008 -127.212711534 -127.212711534 Force two-norm initial, final = 0.598046 4.95319e-06 Force max component initial, final = 0.581539 4.16333e-06 Final line search alpha, max atom move = 1 4.16333e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 73.16 Neigh | 0.19487 | 0.19487 | 0.19487 | 0.0 | 13.70 Comm | 0.069622 | 0.069622 | 0.069622 | 0.0 | 4.90 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.05 Other | | 0.1163 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51545 ave 51545 max 51545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51545 Ave neighs/atom = 444.353 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 : 808072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808072 -127.18996 -127.18996 59.472436 -18.65057 0.32416977 196.74371 -127.18996 0 808100 -127.19072 -127.19072 13.977119 5.117682 -19.118015 55.931691 -127.19072 0 808200 -127.19078 -127.19078 0.22586096 0.36248649 0.15685325 0.15824315 -127.19078 0 808300 -127.19078 -127.19078 0.30171938 0.34363307 0.50055852 0.060966536 -127.19078 0 808400 -127.19078 -127.19078 0.082610127 0.24460398 0.11616917 -0.11294277 -127.19078 0 808500 -127.19078 -127.19078 -0.067322463 -0.052125021 -0.036179338 -0.11366303 -127.19078 0 808600 -127.19078 -127.19078 -0.09149839 -0.067477909 -0.13730033 -0.069716933 -127.19078 0 808700 -127.19078 -127.19078 -0.010993563 -0.003965516 -0.014623126 -0.014392046 -127.19078 0 808786 -127.19078 -127.19078 0.0040771942 0.0027061376 0.0054976732 0.0040277718 -127.19078 0 Loop time of 1.87833 on 1 procs for 714 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 = -127.189960824 -127.190782439 -127.190782439 Force two-norm initial, final = 0.417501 2.05729e-05 Force max component initial, final = 0.406298 1.13551e-05 Final line search alpha, max atom move = 1 1.13551e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.52 | 1.52 | 1.52 | 0.0 | 80.92 Neigh | 0.058467 | 0.058467 | 0.058467 | 0.0 | 3.11 Comm | 0.068312 | 0.068312 | 0.068312 | 0.0 | 3.64 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.06 Other | | 0.2303 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51465 ave 51465 max 51465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51465 Ave neighs/atom = 443.664 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 : 808786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808786 -127.17761 -127.17761 34.95571 -10.388009 1.5396732 113.71547 -127.17761 0 808800 -127.17784 -127.17784 -4.3262528 -14.197175 -12.415379 13.633796 -127.17784 0 808900 -127.1779 -127.1779 0.69700501 0.45642596 1.0650345 0.56955456 -127.1779 0 809000 -127.1779 -127.1779 -0.19562061 0.049878163 -0.22902476 -0.40771525 -127.1779 0 809100 -127.1779 -127.1779 -0.022783381 -0.015998768 -0.014554249 -0.037797126 -127.1779 0 809200 -127.1779 -127.1779 0.00032145351 0.00045926352 0.00047102737 3.4069641e-05 -127.1779 0 809300 -127.1779 -127.1779 -4.7694831e-07 3.1423764e-07 1.9057947e-07 -1.935662e-06 -127.1779 0 809400 -127.1779 -127.1779 -8.3731422e-10 3.7789478e-10 2.4138139e-09 -5.3036513e-09 -127.1779 0 809423 -127.1779 -127.1779 1.2109469e-09 1.6536082e-09 2.9810453e-09 -1.0018127e-09 -127.1779 0 Loop time of 1.48304 on 1 procs for 637 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 = -127.177614683 -127.177898083 -127.177898083 Force two-norm initial, final = 0.24134 8.04471e-12 Force max component initial, final = 0.234875 6.15782e-12 Final line search alpha, max atom move = 1 6.15782e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1183 | 1.1183 | 1.1183 | 0.0 | 75.41 Neigh | 0.090217 | 0.090217 | 0.090217 | 0.0 | 6.08 Comm | 0.074342 | 0.074342 | 0.074342 | 0.0 | 5.01 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.02 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.08 Other | | 0.1987 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51465 ave 51465 max 51465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51465 Ave neighs/atom = 443.664 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 : 809423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809423 -127.1739 -127.1739 12.356625 0.39117007 2.0248008 34.653903 -127.1739 0 809500 -127.17393 -127.17393 -0.59127608 1.0058396 1.3196197 -4.0992875 -127.17393 0 809600 -127.17393 -127.17393 -0.20946224 -0.21332312 -0.42780334 0.012739721 -127.17393 0 809700 -127.17393 -127.17393 0.16466468 -0.07571238 0.26998338 0.29972304 -127.17393 0 809800 -127.17393 -127.17393 -0.0041281253 -0.020253674 -0.012808859 0.020678157 -127.17393 0 809900 -127.17393 -127.17393 0.0039192594 0.0063889213 0.0051378108 0.00023104598 -127.17393 0 809902 -127.17393 -127.17393 0.0010745185 -0.013613665 0.014591623 0.002245597 -127.17393 0 Loop time of 1.43139 on 1 procs for 479 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 = -127.17389951 -127.173927025 -127.173927025 Force two-norm initial, final = 0.0734314 4.24928e-05 Force max component initial, final = 0.0715838 3.01425e-05 Final line search alpha, max atom move = 1 3.01425e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.247 | 1.247 | 1.247 | 0.0 | 87.12 Neigh | 0.0097954 | 0.0097954 | 0.0097954 | 0.0 | 0.68 Comm | 0.02912 | 0.02912 | 0.02912 | 0.0 | 2.03 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.04 Other | | 0.1446 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 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 : 809902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809902 -127.17878 -127.17878 -12.516172 4.0050549 -1.4443907 -40.109181 -127.17878 0 810000 -127.17882 -127.17882 -0.090195431 0.40875712 -1.534431 0.85508754 -127.17882 0 810100 -127.17882 -127.17882 0.048326112 0.11310248 0.071028566 -0.039152714 -127.17882 0 810200 -127.17882 -127.17882 0.0012228276 0.002857051 0.00035228164 0.00045915011 -127.17882 0 810300 -127.17882 -127.17882 0.00076709895 -0.0017689438 -0.0011091255 0.0051793662 -127.17882 0 810313 -127.17882 -127.17882 -4.8939779e-05 -3.3085794e-05 -6.8550101e-05 -4.5183441e-05 -127.17882 0 Loop time of 1.08242 on 1 procs for 411 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 = -127.178779073 -127.178817442 -127.178817442 Force two-norm initial, final = 0.0853755 5.90936e-07 Force max component initial, final = 0.0828556 1.41603e-07 Final line search alpha, max atom move = 1 1.41603e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91237 | 0.91237 | 0.91237 | 0.0 | 84.29 Neigh | 0.049055 | 0.049055 | 0.049055 | 0.0 | 4.53 Comm | 0.040295 | 0.040295 | 0.040295 | 0.0 | 3.72 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.05 Other | | 0.07988 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 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 : 810313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810313 -127.19223 -127.19223 -36.293423 10.504791 -1.7364803 -117.64858 -127.19223 0 810400 -127.19254 -127.19254 0.44344404 0.66773125 0.4240111 0.23858976 -127.19254 0 810500 -127.19255 -127.19255 -0.54603125 -1.4844969 1.5071716 -1.6607684 -127.19255 0 810600 -127.19255 -127.19255 -0.25741227 -0.79600483 0.28982591 -0.26605788 -127.19255 0 810700 -127.19255 -127.19255 -0.10721486 0.0090971311 -0.30060989 -0.030131817 -127.19255 0 810787 -127.19255 -127.19255 -0.0090742072 0.010847442 -0.0046313676 -0.033438696 -127.19255 0 Loop time of 0.877028 on 1 procs for 474 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 = -127.192231284 -127.192545443 -127.192545443 Force two-norm initial, final = 0.249526 8.67737e-05 Force max component initial, final = 0.243023 6.90731e-05 Final line search alpha, max atom move = 1 6.90731e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71196 | 0.71196 | 0.71196 | 0.0 | 81.18 Neigh | 0.03762 | 0.03762 | 0.03762 | 0.0 | 4.29 Comm | 0.035249 | 0.035249 | 0.035249 | 0.0 | 4.02 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.03 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.08 Other | | 0.09124 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51468 ave 51468 max 51468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51468 Ave neighs/atom = 443.69 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 : 810787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810787 -127.21448 -127.21448 -58.823892 16.574323 -1.4658857 -191.58011 -127.21448 0 810800 -127.21516 -127.21516 -6.8567597 -16.181296 -17.149922 12.760939 -127.21516 0 810900 -127.21532 -127.21532 -1.5780589 -6.5598301 0.63747245 1.1881808 -127.21532 0 811000 -127.21533 -127.21533 -2.7627736 -3.3281088 -2.963518 -1.9966941 -127.21533 0 811100 -127.21533 -127.21533 -0.77583232 -1.3226776 -0.21220821 -0.79261115 -127.21533 0 811200 -127.21533 -127.21533 0.0085998397 0.01442437 0.015940501 -0.0045653512 -127.21533 0 811300 -127.21533 -127.21533 -0.00013584403 -0.00052328352 -0.0058853886 0.00600114 -127.21533 0 811400 -127.21533 -127.21533 1.1492111e-05 -5.8121622e-05 1.8613063e-05 7.3984892e-05 -127.21533 0 811500 -127.21533 -127.21533 -9.219345e-08 1.6905633e-06 1.2306097e-06 -3.1977533e-06 -127.21533 0 811600 -127.21533 -127.21533 3.3754354e-08 4.5080887e-08 1.3603548e-07 -7.9853308e-08 -127.21533 0 811690 -127.21533 -127.21533 1.0112886e-11 1.284071e-09 -2.0428604e-10 -1.0494463e-09 -127.21533 0 Loop time of 2.11045 on 1 procs for 903 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 = -127.214481214 -127.215331247 -127.215331247 Force two-norm initial, final = 0.406217 3.99604e-12 Force max component initial, final = 0.395698 2.65167e-12 Final line search alpha, max atom move = 1 2.65167e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6446 | 1.6446 | 1.6446 | 0.0 | 77.93 Neigh | 0.098329 | 0.098329 | 0.098329 | 0.0 | 4.66 Comm | 0.11172 | 0.11172 | 0.11172 | 0.0 | 5.29 Output | 0.020077 | 0.020077 | 0.020077 | 0.0 | 0.95 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.06 Other | | 0.2344 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51548 ave 51548 max 51548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51548 Ave neighs/atom = 444.379 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 : 811690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811690 -127.24588 -127.24588 -82.280572 21.732078 -4.0836555 -264.49014 -127.24588 0 811700 -127.24715 -127.24715 7.6738578 91.493013 21.545372 -90.016811 -127.24715 0 811800 -127.24753 -127.24753 -1.3830428 -1.22461 -1.4969357 -1.4275827 -127.24753 0 811900 -127.24753 -127.24753 -0.56498376 -0.93502861 -0.77319374 0.01327106 -127.24753 0 812000 -127.24753 -127.24753 0.18971662 -0.0039523649 0.23185896 0.34124326 -127.24753 0 812100 -127.24753 -127.24753 -0.062535529 -0.056932757 -0.19510993 0.064436103 -127.24753 0 812200 -127.24753 -127.24753 0.0034613709 0.0012483988 0.0047524689 0.004383245 -127.24753 0 812273 -127.24753 -127.24753 -0.00054738944 -0.0005271568 -0.0018313611 0.00071634957 -127.24753 0 Loop time of 1.71322 on 1 procs for 583 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 = -127.245878943 -127.247532767 -127.247532767 Force two-norm initial, final = 0.560672 4.22224e-06 Force max component initial, final = 0.546192 3.78105e-06 Final line search alpha, max atom move = 1 3.78105e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2055 | 1.2055 | 1.2055 | 0.0 | 70.37 Neigh | 0.24213 | 0.24213 | 0.24213 | 0.0 | 14.13 Comm | 0.077468 | 0.077468 | 0.077468 | 0.0 | 4.52 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.03 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.06 Other | | 0.1867 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51601 ave 51601 max 51601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51601 Ave neighs/atom = 444.836 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 : 812273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812273 -127.28688 -127.28688 -103.80643 26.262484 -3.6693639 -334.01241 -127.28688 0 812300 -127.28934 -127.28934 2.5481413 -49.612503 13.16421 44.092717 -127.28934 0 812400 -127.28959 -127.28959 6.9326647 14.154675 7.539589 -0.89626975 -127.28959 0 812500 -127.2896 -127.2896 1.7598718 1.8661531 1.9877442 1.425718 -127.2896 0 812600 -127.2896 -127.2896 -0.17736841 -0.52424798 -0.49046609 0.48260883 -127.2896 0 812700 -127.2896 -127.2896 -0.058782402 -0.27002578 -0.027125307 0.12080389 -127.2896 0 812800 -127.2896 -127.2896 0.17268256 0.026831496 0.27917326 0.21204291 -127.2896 0 812900 -127.2896 -127.2896 -0.047843293 0.017075586 -0.085721368 -0.074884096 -127.2896 0 813000 -127.2896 -127.2896 0.029323238 -0.0058942829 0.012464361 0.081399636 -127.2896 0 813100 -127.2896 -127.2896 -0.038316971 -0.058133777 -0.033464586 -0.02335255 -127.2896 0 813200 -127.2896 -127.2896 -0.029497116 -0.038364804 -0.032700206 -0.017426337 -127.2896 0 813290 -127.2896 -127.2896 -0.0083100811 -0.0071560805 -0.013771133 -0.0040030302 -127.2896 0 Loop time of 2.94824 on 1 procs for 1017 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 = -127.286879727 -127.289596313 -127.289596313 Force two-norm initial, final = 0.708014 3.67371e-05 Force max component initial, final = 0.689588 2.84232e-05 Final line search alpha, max atom move = 1 2.84232e-05 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.166 | 2.166 | 2.166 | 0.0 | 73.47 Neigh | 0.34446 | 0.34446 | 0.34446 | 0.0 | 11.68 Comm | 0.13761 | 0.13761 | 0.13761 | 0.0 | 4.67 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.02 Modify | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 0.06 Other | | 0.298 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51617 ave 51617 max 51617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51617 Ave neighs/atom = 444.974 Neighbor list builds = 133 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813290 -127.33794 -127.33794 -128.8588 25.517607 -5.5531205 -406.54089 -127.33794 0 813300 -127.34114 -127.34114 29.684256 71.93414 175.3314 -158.21277 -127.34114 0 813400 -127.34197 -127.34197 -9.2597527 7.7264081 -1.1463123 -34.359354 -127.34197 0 813500 -127.34202 -127.34202 -0.81900451 -1.8143355 0.66381278 -1.3064908 -127.34202 0 813600 -127.34202 -127.34202 -0.050123847 -0.33488273 0.062317425 0.12219376 -127.34202 0 813700 -127.34202 -127.34202 0.043327969 0.015060931 0.078044158 0.036878817 -127.34202 0 813800 -127.34202 -127.34202 0.014460233 0.0042695706 0.024095012 0.015016117 -127.34202 0 813900 -127.34202 -127.34202 0.0022402439 -0.0016179193 0.0057321058 0.0026065452 -127.34202 0 814000 -127.34202 -127.34202 0.0023830546 0.0056729845 0.0046525045 -0.0031763252 -127.34202 0 814100 -127.34202 -127.34202 1.5017349e-07 1.0709674e-07 1.7463714e-07 1.6878661e-07 -127.34202 0 814200 -127.34202 -127.34202 -1.0757617e-08 4.0167677e-08 1.9668313e-07 -2.6912366e-07 -127.34202 0 814300 -127.34202 -127.34202 1.1259053e-09 -9.4037981e-09 -1.8541349e-08 3.1322863e-08 -127.34202 0 814327 -127.34202 -127.34202 2.9106761e-09 -6.0366794e-10 7.165149e-09 2.1705473e-09 -127.34202 0 Loop time of 2.41702 on 1 procs for 1037 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 = -127.33793591 -127.342016139 -127.342016139 Force two-norm initial, final = 0.860664 1.55584e-11 Force max component initial, final = 0.839062 1.47831e-11 Final line search alpha, max atom move = 1 1.47831e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9352 | 1.9352 | 1.9352 | 0.0 | 80.07 Neigh | 0.13749 | 0.13749 | 0.13749 | 0.0 | 5.69 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 4.97 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.02 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.07 Other | | 0.2222 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51699 ave 51699 max 51699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51699 Ave neighs/atom = 445.681 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814327 -127.39952 -127.39952 -151.25087 25.197421 -4.6910402 -474.25899 -127.39952 0 814400 -127.40505 -127.40505 -6.9272482 -25.24356 11.068759 -6.6069436 -127.40505 0 814500 -127.4052 -127.4052 0.020142333 -0.78996475 1.2746787 -0.42428692 -127.4052 0 814600 -127.40521 -127.40521 -0.52305069 -0.27255951 1.2109191 -2.5075117 -127.40521 0 814700 -127.40521 -127.40521 0.0065425273 -0.0437573 0.03058582 0.032799063 -127.40521 0 814800 -127.40521 -127.40521 -0.00017924474 0.00034425536 0.00040874826 -0.0012907378 -127.40521 0 814900 -127.40521 -127.40521 -2.3750921e-06 -1.115794e-05 -1.1394941e-05 1.5427604e-05 -127.40521 0 815000 -127.40521 -127.40521 -2.7939394e-08 2.1300862e-07 -3.4610325e-08 -2.6221648e-07 -127.40521 0 815100 -127.40521 -127.40521 8.9264975e-09 6.133756e-08 -2.7271955e-08 -7.2861125e-09 -127.40521 0 815133 -127.40521 -127.40521 -1.9042969e-10 2.1383652e-09 -1.7734929e-09 -9.3616138e-10 -127.40521 0 Loop time of 2.21836 on 1 procs for 806 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 = -127.399523054 -127.405209978 -127.405209978 Force two-norm initial, final = 1.00351 8.60428e-12 Force max component initial, final = 0.978444 4.40941e-12 Final line search alpha, max atom move = 1 4.40941e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6309 | 1.6309 | 1.6309 | 0.0 | 73.52 Neigh | 0.27767 | 0.27767 | 0.27767 | 0.0 | 12.52 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 4.58 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.02 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.05 Other | | 0.2066 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51731 ave 51731 max 51731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51731 Ave neighs/atom = 445.957 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815133 -127.47192 -127.47192 -173.50407 20.956733 -3.7639535 -537.70498 -127.47192 0 815200 -127.47915 -127.47915 -9.3550475 -13.555085 -3.1664248 -11.343632 -127.47915 0 815300 -127.47941 -127.47941 2.4699825 -1.871656 6.2503994 3.031204 -127.47941 0 815400 -127.47941 -127.47941 0.2768986 0.44617586 0.25631897 0.12820097 -127.47941 0 815500 -127.47941 -127.47941 0.13259254 -0.3571423 1.0483364 -0.29341653 -127.47941 0 815600 -127.47941 -127.47941 0.019733169 0.36037059 -0.31155704 0.01038595 -127.47941 0 815700 -127.47941 -127.47941 -0.00049952142 -0.0011944279 0.00081729497 -0.0011214313 -127.47941 0 815788 -127.47941 -127.47941 -0.00030084716 -0.00067285084 0.00047738725 -0.00070707788 -127.47941 0 Loop time of 2.50422 on 1 procs for 655 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 = -127.471924194 -127.479410771 -127.479410771 Force two-norm initial, final = 1.13712 2.27616e-06 Force max component initial, final = 1.10883 1.45813e-06 Final line search alpha, max atom move = 1 1.45813e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8174 | 1.8174 | 1.8174 | 0.0 | 72.57 Neigh | 0.34321 | 0.34321 | 0.34321 | 0.0 | 13.71 Comm | 0.096856 | 0.096856 | 0.096856 | 0.0 | 3.87 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.05 Other | | 0.2453 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 Neighbor list builds = 139 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 : 815788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815788 -127.55505 -127.55505 -193.59887 13.994408 0.32958354 -595.1206 -127.55505 0 815800 -127.56257 -127.56257 -15.497868 -23.005863 -8.068578 -15.419164 -127.56257 0 815900 -127.56428 -127.56428 1.0752999 -1.4807377 8.7925276 -4.0858902 -127.56428 0 816000 -127.56438 -127.56438 0.1130469 0.65783471 -0.9801314 0.66143738 -127.56438 0 816100 -127.56438 -127.56438 0.13497006 -0.31266319 -0.13449385 0.85206721 -127.56438 0 816200 -127.56438 -127.56438 -0.029681925 -0.046515918 -0.0029471735 -0.039582683 -127.56438 0 816300 -127.56438 -127.56438 -0.019927935 -0.023807783 -0.0057232274 -0.030252795 -127.56438 0 816400 -127.56438 -127.56438 -0.032519922 -0.060100009 -0.031692485 -0.0057672721 -127.56438 0 816500 -127.56438 -127.56438 0.0309022 0.050975147 0.016379606 0.025351846 -127.56438 0 816600 -127.56438 -127.56438 0.013031567 0.0087691534 0.072113238 -0.041787689 -127.56438 0 816700 -127.56438 -127.56438 -0.002502223 -0.0022832588 -0.0051549601 -6.8450155e-05 -127.56438 0 816800 -127.56438 -127.56438 0.0001740178 0.00010197168 0.00028715931 0.00013292242 -127.56438 0 816900 -127.56438 -127.56438 -3.2042961e-08 -6.3670515e-08 -3.128638e-08 -1.1719894e-09 -127.56438 0 816952 -127.56438 -127.56438 3.2844705e-09 7.9793059e-09 -3.9300587e-10 2.2671116e-09 -127.56438 0 Loop time of 3.16775 on 1 procs for 1164 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 = -127.555050351 -127.56437927 -127.56437927 Force two-norm initial, final = 1.25785 1.90136e-11 Force max component initial, final = 1.2266 1.64354e-11 Final line search alpha, max atom move = 1 1.64354e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4402 | 2.4402 | 2.4402 | 0.0 | 77.03 Neigh | 0.25102 | 0.25102 | 0.25102 | 0.0 | 7.92 Comm | 0.1527 | 0.1527 | 0.1527 | 0.0 | 4.82 Output | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.02 Modify | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.06 Other | | 0.3213 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 Neighbor list builds = 142 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816952 -127.64758 -127.64758 -212.18773 -1.5703274 1.3422698 -636.33515 -127.64758 0 817000 -127.65813 -127.65813 -42.62062 -71.868542 20.825967 -76.819283 -127.65813 0 817100 -127.65852 -127.65852 0.67383421 -6.1512449 0.81247178 7.3602757 -127.65852 0 817200 -127.65853 -127.65853 -1.6353396 -2.5394333 -0.51771286 -1.8488727 -127.65853 0 817300 -127.65853 -127.65853 -0.42603774 -0.018336223 -0.67492475 -0.58485226 -127.65853 0 817400 -127.65853 -127.65853 -0.00083379526 0.0048380022 -0.0031426796 -0.0041967083 -127.65853 0 817500 -127.65853 -127.65853 -0.00091050963 -0.0007762916 -0.0010906609 -0.00086457637 -127.65853 0 817600 -127.65853 -127.65853 0.00051114685 0.0022024399 -0.001889706 0.0012207066 -127.65853 0 817700 -127.65853 -127.65853 0.00021187594 0.00056834315 3.9455998e-05 2.7828664e-05 -127.65853 0 817766 -127.65853 -127.65853 -7.4672288e-08 -1.8195322e-07 4.5698773e-08 -8.7762419e-08 -127.65853 0 Loop time of 2.90173 on 1 procs for 814 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.647575279 -127.658532856 -127.658532856 Force two-norm initial, final = 1.34488 4.7925e-10 Force max component initial, final = 1.31081 3.74548e-10 Final line search alpha, max atom move = 1 3.74548e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1691 | 2.1691 | 2.1691 | 0.0 | 74.75 Neigh | 0.3536 | 0.3536 | 0.3536 | 0.0 | 12.19 Comm | 0.081594 | 0.081594 | 0.081594 | 0.0 | 2.81 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.02 Modify | 0.01373 | 0.01373 | 0.01373 | 0.0 | 0.47 Other | | 0.2833 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51755 ave 51755 max 51755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51755 Ave neighs/atom = 446.164 Neighbor list builds = 137 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 : 817766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817766 -127.74656 -127.74656 -219.95613 -20.788915 11.782196 -650.86167 -127.74656 0 817800 -127.75707 -127.75707 4.1935454 -1.8240492 0.45366121 13.951024 -127.75707 0 817900 -127.75824 -127.75824 5.2132697 -2.9163486 14.550305 4.0058529 -127.75824 0 818000 -127.75829 -127.75829 0.19717164 0.15709196 1.2319389 -0.79751597 -127.75829 0 818100 -127.75829 -127.75829 -0.087725224 0.47160671 -0.41613907 -0.31864332 -127.75829 0 818200 -127.75829 -127.75829 -0.35520143 -0.66403206 -0.092680185 -0.30889204 -127.75829 0 818300 -127.75829 -127.75829 0.00082293451 0.0104559 -0.002309407 -0.0056776891 -127.75829 0 818400 -127.75829 -127.75829 -8.7675457e-07 7.8290578e-06 1.7138356e-05 -2.7597678e-05 -127.75829 0 818500 -127.75829 -127.75829 4.4130582e-08 1.9091219e-07 1.4935702e-07 -2.0787746e-07 -127.75829 0 818600 -127.75829 -127.75829 6.2040536e-09 6.716682e-09 4.5126975e-09 7.3827814e-09 -127.75829 0 818602 -127.75829 -127.75829 5.330686e-09 -1.1183748e-08 6.0578386e-08 -3.340258e-08 -127.75829 0 Loop time of 2.86139 on 1 procs for 836 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 = -127.746558405 -127.758287863 -127.758287863 Force two-norm initial, final = 1.37697 1.44944e-10 Force max component initial, final = 1.33994 1.24645e-10 Final line search alpha, max atom move = 1 1.24645e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.082 | 2.082 | 2.082 | 0.0 | 72.76 Neigh | 0.3099 | 0.3099 | 0.3099 | 0.0 | 10.83 Comm | 0.15028 | 0.15028 | 0.15028 | 0.0 | 5.25 Output | 0.012707 | 0.012707 | 0.012707 | 0.0 | 0.44 Modify | 0.0013893 | 0.0013893 | 0.0013893 | 0.0 | 0.05 Other | | 0.3052 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51787 ave 51787 max 51787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51787 Ave neighs/atom = 446.44 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 : 818602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818602 -127.84593 -127.84593 -217.29439 -47.969665 24.762314 -628.67582 -127.84593 0 818700 -127.85699 -127.85699 -9.1501474 -5.5529466 -18.894014 -3.0034814 -127.85699 0 818800 -127.85705 -127.85705 3.4713538 -2.6246986 6.4241397 6.6146203 -127.85705 0 818900 -127.85706 -127.85706 -0.72178494 -3.8125943 2.1062689 -0.45902944 -127.85706 0 819000 -127.85706 -127.85706 -0.0062985241 -0.17964864 0.09758565 0.063167418 -127.85706 0 819100 -127.85706 -127.85706 -0.26574151 -0.22195356 -0.59390195 0.018630979 -127.85706 0 819200 -127.85706 -127.85706 0.084680249 -0.06001638 0.03658112 0.27747601 -127.85706 0 819300 -127.85706 -127.85706 -0.058926878 -0.10361395 -0.13457004 0.061403354 -127.85706 0 819400 -127.85706 -127.85706 0.00082128242 -0.017032912 0.00053443931 0.01896232 -127.85706 0 819500 -127.85706 -127.85706 1.6532024e-05 0.00042486517 -0.0019421751 0.001566906 -127.85706 0 819600 -127.85706 -127.85706 -7.358608e-05 -5.9558237e-05 -0.00020028921 3.9089205e-05 -127.85706 0 819700 -127.85706 -127.85706 8.2084089e-07 1.2565914e-05 8.95965e-06 -1.9063041e-05 -127.85706 0 819800 -127.85706 -127.85706 7.2388613e-09 2.9239438e-10 1.0856583e-08 1.0567606e-08 -127.85706 0 819849 -127.85706 -127.85706 1.2371063e-10 -1.1906723e-10 -1.186394e-09 1.6765931e-09 -127.85706 0 Loop time of 4.25371 on 1 procs for 1247 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 = -127.845929416 -127.857064532 -127.857064532 Force two-norm initial, final = 1.33417 4.75269e-12 Force max component initial, final = 1.29349 3.44988e-12 Final line search alpha, max atom move = 1 3.44988e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1231 | 3.1231 | 3.1231 | 0.0 | 73.42 Neigh | 0.45828 | 0.45828 | 0.45828 | 0.0 | 10.77 Comm | 0.17449 | 0.17449 | 0.17449 | 0.0 | 4.10 Output | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.02 Modify | 0.0020926 | 0.0020926 | 0.0020926 | 0.0 | 0.05 Other | | 0.495 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 Neighbor list builds = 208 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819849 -127.93621 -127.93621 -194.26325 -78.377376 48.365431 -552.7778 -127.93621 0 819900 -127.94429 -127.94429 -7.2560418 -9.575453 -16.335403 4.1427308 -127.94429 0 820000 -127.94478 -127.94478 -3.4361991 -6.1808506 1.4635778 -5.5913245 -127.94478 0 820100 -127.9448 -127.9448 -1.2319359 -3.5265489 2.4360186 -2.6052775 -127.9448 0 820200 -127.9448 -127.9448 -0.10837267 0.042367366 -0.18196664 -0.18551873 -127.9448 0 820300 -127.9448 -127.9448 0.0037017149 0.0020176797 0.0042537524 0.0048337126 -127.9448 0 820400 -127.9448 -127.9448 5.1415831e-05 3.639536e-05 6.7978038e-05 4.9874094e-05 -127.9448 0 820500 -127.9448 -127.9448 -1.8705399e-07 1.0825685e-06 -9.2862135e-07 -7.1510913e-07 -127.9448 0 820600 -127.9448 -127.9448 -5.5669857e-08 -4.2307301e-08 -4.5734084e-08 -7.8968187e-08 -127.9448 0 820665 -127.9448 -127.9448 1.4908361e-08 2.7697898e-08 6.3051891e-09 1.0721996e-08 -127.9448 0 Loop time of 1.8813 on 1 procs for 816 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 = -127.936212062 -127.94479642 -127.94479642 Force two-norm initial, final = 1.1844 6.26896e-11 Force max component initial, final = 1.13669 5.69256e-11 Final line search alpha, max atom move = 1 5.69256e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4052 | 1.4052 | 1.4052 | 0.0 | 74.69 Neigh | 0.19193 | 0.19193 | 0.19193 | 0.0 | 10.20 Comm | 0.10201 | 0.10201 | 0.10201 | 0.0 | 5.42 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.02 Modify | 0.016859 | 0.016859 | 0.016859 | 0.0 | 0.90 Other | | 0.1648 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 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 : 820665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820665 -128.00469 -128.00469 -142.86335 -106.44366 79.699071 -401.84546 -128.00469 0 820700 -128.0089 -128.0089 -16.704281 -45.073456 -7.8023549 2.7629683 -128.0089 0 820800 -128.00925 -128.00925 7.7027019 -3.3134051 27.082585 -0.66107409 -128.00925 0 820900 -128.00927 -128.00927 -0.97758994 0.11144457 0.4954532 -3.5396676 -128.00927 0 821000 -128.00927 -128.00927 0.34970153 0.0036886529 0.54117011 0.50424584 -128.00927 0 821100 -128.00927 -128.00927 -0.071557425 -0.0036129705 0.012161777 -0.22322108 -128.00927 0 821200 -128.00927 -128.00927 -0.0014538363 -0.022102908 0.005943846 0.011797553 -128.00927 0 821300 -128.00927 -128.00927 -0.0019093206 0.0018561975 -0.016622015 0.0090378559 -128.00927 0 821400 -128.00927 -128.00927 0.0045252292 -0.0080040177 -0.013520027 0.035099732 -128.00927 0 821500 -128.00927 -128.00927 1.5649279e-05 9.8834068e-06 2.1806065e-05 1.5258366e-05 -128.00927 0 821600 -128.00927 -128.00927 3.764762e-08 -2.8463354e-08 -9.9760853e-08 2.4116707e-07 -128.00927 0 821630 -128.00927 -128.00927 2.0231146e-10 1.1695321e-10 -1.1850509e-09 1.675032e-09 -128.00927 0 Loop time of 2.87323 on 1 procs for 965 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 = -128.00469151 -128.009269149 -128.009269149 Force two-norm initial, final = 0.893578 9.99477e-12 Force max component initial, final = 0.825933 3.44308e-12 Final line search alpha, max atom move = 1 3.44308e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1723 | 2.1723 | 2.1723 | 0.0 | 75.60 Neigh | 0.30024 | 0.30024 | 0.30024 | 0.0 | 10.45 Comm | 0.11447 | 0.11447 | 0.11447 | 0.0 | 3.98 Output | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.04 Modify | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 0.05 Other | | 0.2837 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 170 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821630 -128.04007 -128.04007 -80.598601 -137.4504 109.5857 -213.9311 -128.04007 0 821700 -128.04122 -128.04122 -5.7133214 -5.4003133 0.24686203 -11.986513 -128.04122 0 821800 -128.04125 -128.04125 -0.46276301 0.29171825 -0.97053252 -0.70947477 -128.04125 0 821900 -128.04126 -128.04126 0.041223289 0.27905687 -0.27360992 0.11822292 -128.04126 0 822000 -128.04126 -128.04126 0.0030714106 0.0033993298 0.003657448 0.0021574541 -128.04126 0 822038 -128.04126 -128.04126 -0.0087755477 -0.008672177 -0.00913308 -0.0085213861 -128.04126 0 Loop time of 0.909213 on 1 procs for 408 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 = -128.040066806 -128.041255308 -128.041255308 Force two-norm initial, final = 0.578275 3.16883e-05 Force max component initial, final = 0.439558 1.87586e-05 Final line search alpha, max atom move = 1 1.87586e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63114 | 0.63114 | 0.63114 | 0.0 | 69.42 Neigh | 0.15042 | 0.15042 | 0.15042 | 0.0 | 16.54 Comm | 0.035961 | 0.035961 | 0.035961 | 0.0 | 3.96 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.03 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.08 Other | | 0.09066 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 822038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822038 -128.03928 -128.03928 3.412214 -142.07516 135.65327 16.658532 -128.03928 0 822100 -128.03935 -128.03935 0.31414053 1.37025 0.1877776 -0.61560601 -128.03935 0 822200 -128.03935 -128.03935 0.009424084 0.040407068 0.012613518 -0.024748334 -128.03935 0 822300 -128.03935 -128.03935 -0.002887627 -0.0015875167 -0.003696766 -0.0033785984 -128.03935 0 822400 -128.03935 -128.03935 -9.7362914e-07 3.2559526e-06 3.230607e-06 -9.4074471e-06 -128.03935 0 822500 -128.03935 -128.03935 -5.9355019e-09 9.3983789e-09 -1.474477e-08 -1.2460114e-08 -128.03935 0 822559 -128.03935 -128.03935 -4.2077099e-09 -6.4051373e-09 -2.0799304e-09 -4.1380619e-09 -128.03935 0 Loop time of 1.3078 on 1 procs for 521 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 = -128.039278427 -128.039347354 -128.039347354 Force two-norm initial, final = 0.40508 1.6373e-11 Force max component initial, final = 0.291867 1.31612e-11 Final line search alpha, max atom move = 1 1.31612e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 83.76 Neigh | 0.011032 | 0.011032 | 0.011032 | 0.0 | 0.84 Comm | 0.060808 | 0.060808 | 0.060808 | 0.0 | 4.65 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1395 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822559 -128.00963 -128.00963 70.00321 -137.23141 148.16341 199.07763 -128.00963 0 822600 -128.01063 -128.01063 1.2775034 -12.599484 -2.1921042 18.624099 -128.01063 0 822700 -128.01068 -128.01068 -0.32233529 -0.20309158 -0.82216692 0.058252629 -128.01068 0 822800 -128.01068 -128.01068 0.064079548 0.021584761 0.11103644 0.059617448 -128.01068 0 822900 -128.01068 -128.01068 0.0032408961 0.021248599 -0.034672685 0.023146774 -128.01068 0 822902 -128.01068 -128.01068 0.017586383 0.0080723959 0.038793206 0.0058935473 -128.01068 0 Loop time of 1.14359 on 1 procs for 343 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 = -128.00962666 -128.010677319 -128.010677319 Force two-norm initial, final = 0.591418 9.52404e-05 Force max component initial, final = 0.408971 7.96904e-05 Final line search alpha, max atom move = 1 7.96904e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88365 | 0.88365 | 0.88365 | 0.0 | 77.27 Neigh | 0.082274 | 0.082274 | 0.082274 | 0.0 | 7.19 Comm | 0.050339 | 0.050339 | 0.050339 | 0.0 | 4.40 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.03 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.05 Other | | 0.1264 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 822902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822902 -127.964 -127.964 113.01028 -122.30848 147.50637 313.83296 -127.964 0 823000 -127.96638 -127.96638 4.5234015 0.87233436 7.8491762 4.8486941 -127.96638 0 823100 -127.9664 -127.9664 -0.6997835 -0.67018768 -1.9235244 0.49436154 -127.9664 0 823200 -127.9664 -127.9664 -0.011315611 -0.016601965 0.01409245 -0.031437318 -127.9664 0 823300 -127.9664 -127.9664 0.0020196829 -0.0062044527 0.044868749 -0.032605248 -127.9664 0 823400 -127.9664 -127.9664 -0.0013465017 -0.00093077538 -0.0020738415 -0.0010348881 -127.9664 0 823500 -127.9664 -127.9664 -0.00016569488 -0.0001176826 -0.00021452763 -0.00016487441 -127.9664 0 823600 -127.9664 -127.9664 -3.8395606e-06 -3.7631188e-06 1.2304704e-06 -8.9860332e-06 -127.9664 0 823700 -127.9664 -127.9664 -7.2938176e-10 -1.0050532e-08 -5.1622309e-10 8.3786097e-09 -127.9664 0 823765 -127.9664 -127.9664 9.5064983e-10 -8.3320955e-10 -5.0422196e-10 4.189381e-09 -127.9664 0 Loop time of 2.55672 on 1 procs for 863 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 = -127.964003494 -127.966404242 -127.966404242 Force two-norm initial, final = 0.77206 1.10534e-11 Force max component initial, final = 0.644807 8.60705e-12 Final line search alpha, max atom move = 1 8.60705e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0251 | 2.0251 | 2.0251 | 0.0 | 79.21 Neigh | 0.1759 | 0.1759 | 0.1759 | 0.0 | 6.88 Comm | 0.11537 | 0.11537 | 0.11537 | 0.0 | 4.51 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.02 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.06 Other | | 0.2383 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 823765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823765 -127.91391 -127.91391 127.36532 -104.70357 132.77008 354.02944 -127.91391 0 823800 -127.91665 -127.91665 -2.6129462 -11.210475 -3.9907971 7.3624335 -127.91665 0 823900 -127.9169 -127.9169 -1.125225 -1.9377648 -0.94876435 -0.48914592 -127.9169 0 824000 -127.91691 -127.91691 0.49545559 -0.47260855 1.8277623 0.13121307 -127.91691 0 824100 -127.91691 -127.91691 0.0032129165 -0.30031958 0.23503757 0.074920766 -127.91691 0 824200 -127.91691 -127.91691 -0.085418131 0.13169454 -0.34626151 -0.041687426 -127.91691 0 824300 -127.91691 -127.91691 0.12184257 0.17546709 0.059916395 0.13014422 -127.91691 0 824400 -127.91691 -127.91691 -0.019577575 -0.023053314 -0.095320312 0.059640901 -127.91691 0 824500 -127.91691 -127.91691 0.010643517 0.025343724 0.006091278 0.00049554934 -127.91691 0 824600 -127.91691 -127.91691 -0.002356438 -0.0013088225 -0.0034775362 -0.0022829553 -127.91691 0 824700 -127.91691 -127.91691 -6.0351348e-08 -2.08618e-06 -3.7707274e-07 2.2821987e-06 -127.91691 0 824800 -127.91691 -127.91691 2.5758321e-09 4.3261874e-09 3.7060598e-09 -3.0475102e-10 -127.91691 0 824869 -127.91691 -127.91691 -1.0302792e-09 -9.5157324e-10 -3.9018452e-09 1.7625808e-09 -127.91691 0 Loop time of 2.3581 on 1 procs for 1104 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 = -127.91391295 -127.916907351 -127.916907351 Force two-norm initial, final = 0.825906 9.37645e-12 Force max component initial, final = 0.727565 8.01999e-12 Final line search alpha, max atom move = 1 8.01999e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8546 | 1.8546 | 1.8546 | 0.0 | 78.65 Neigh | 0.10217 | 0.10217 | 0.10217 | 0.0 | 4.33 Comm | 0.1263 | 0.1263 | 0.1263 | 0.0 | 5.36 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.02 Modify | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.09 Other | | 0.2723 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 824869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824869 -127.86674 -127.86674 122.57492 -85.592785 111.51163 341.8059 -127.86674 0 824900 -127.86924 -127.86924 -4.325353 0.80903145 -5.5117764 -8.273314 -127.86924 0 825000 -127.8695 -127.8695 -0.15540552 -0.12166467 -0.15869867 -0.18585323 -127.8695 0 825100 -127.8695 -127.8695 0.35878448 0.64987919 0.5484027 -0.12192845 -127.8695 0 825200 -127.8695 -127.8695 -0.022800646 0.035319115 -0.055827544 -0.04789351 -127.8695 0 825300 -127.8695 -127.8695 -0.028415058 2.2804696e-05 -0.040420301 -0.044847679 -127.8695 0 825400 -127.8695 -127.8695 -0.01218304 -0.0085594375 0.0058832964 -0.033872978 -127.8695 0 825500 -127.8695 -127.8695 -0.029057145 -0.046211843 0.0066171289 -0.047576721 -127.8695 0 825600 -127.8695 -127.8695 -0.0024995945 -0.0050794117 -0.0040660108 0.0016466391 -127.8695 0 825700 -127.8695 -127.8695 -0.010447526 -0.013177782 -0.0026888771 -0.015475919 -127.8695 0 825800 -127.8695 -127.8695 -0.0012133973 -0.00077522623 -0.0022111188 -0.00065384692 -127.8695 0 825900 -127.8695 -127.8695 -0.00042715461 0.00020727166 -0.00010776305 -0.0013809724 -127.8695 0 826000 -127.8695 -127.8695 3.0321036e-09 -5.6078714e-07 6.7882082e-07 -1.0893737e-07 -127.8695 0 826100 -127.8695 -127.8695 -1.5203789e-08 5.9280442e-08 -1.5312962e-08 -8.9578847e-08 -127.8695 0 826110 -127.8695 -127.8695 -1.4008635e-09 -6.1091297e-09 -1.3539135e-09 3.2604528e-09 -127.8695 0 Loop time of 3.55323 on 1 procs for 1241 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.866743877 -127.869499571 -127.869499571 Force two-norm initial, final = 0.778845 1.73458e-11 Force max component initial, final = 0.702632 1.25629e-11 Final line search alpha, max atom move = 1 1.25629e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8782 | 2.8782 | 2.8782 | 0.0 | 81.00 Neigh | 0.10438 | 0.10438 | 0.10438 | 0.0 | 2.94 Comm | 0.15121 | 0.15121 | 0.15121 | 0.0 | 4.26 Output | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.02 Modify | 0.0020607 | 0.0020607 | 0.0020607 | 0.0 | 0.06 Other | | 0.4166 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51787 ave 51787 max 51787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51787 Ave neighs/atom = 446.44 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826110 -127.82656 -127.82656 104.91059 -68.136249 89.001217 293.8668 -127.82656 0 826200 -127.82859 -127.82859 -1.2315755 -2.6424816 6.581042 -7.6332868 -127.82859 0 826300 -127.82861 -127.82861 -0.074617374 -0.35935647 -0.13432419 0.26982854 -127.82861 0 826400 -127.82861 -127.82861 -0.80259802 -1.7491898 -0.85047789 0.19187368 -127.82861 0 826500 -127.82861 -127.82861 0.020690901 0.00070416715 0.034696507 0.026672028 -127.82861 0 826577 -127.82861 -127.82861 -0.011099527 -0.020681781 -0.0090166461 -0.0036001546 -127.82861 0 Loop time of 0.975425 on 1 procs for 467 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 = -127.826564802 -127.828607106 -127.828607106 Force two-norm initial, final = 0.663242 4.77643e-05 Force max component initial, final = 0.604245 4.25386e-05 Final line search alpha, max atom move = 1 4.25386e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72089 | 0.72089 | 0.72089 | 0.0 | 73.91 Neigh | 0.12565 | 0.12565 | 0.12565 | 0.0 | 12.88 Comm | 0.036062 | 0.036062 | 0.036062 | 0.0 | 3.70 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.07 Other | | 0.09195 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 826577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826577 -127.79558 -127.79558 83.765261 -46.667216 67.709503 230.2535 -127.79558 0 826600 -127.79666 -127.79666 3.5048207 -6.5286716 37.747 -20.703867 -127.79666 0 826700 -127.79682 -127.79682 3.422214 3.2383499 4.4740248 2.5542672 -127.79682 0 826800 -127.79683 -127.79683 -0.13964721 0.037534915 -1.175008 0.71853142 -127.79683 0 826900 -127.79683 -127.79683 0.26356742 0.077134003 0.4958146 0.21775364 -127.79683 0 827000 -127.79683 -127.79683 -0.027165674 0.11540525 -0.22866317 0.031760898 -127.79683 0 827100 -127.79683 -127.79683 -0.00027017839 0.0037337787 -0.0051102049 0.00056589098 -127.79683 0 827200 -127.79683 -127.79683 -0.00017229059 -0.0004360702 0.00014311594 -0.0002239175 -127.79683 0 827300 -127.79683 -127.79683 -2.3795398e-07 -2.4771174e-07 -2.3935457e-07 -2.2679564e-07 -127.79683 0 827400 -127.79683 -127.79683 1.344805e-10 -1.0270733e-09 2.6794043e-08 -2.5363529e-08 -127.79683 0 827437 -127.79683 -127.79683 3.2116638e-09 2.9708884e-09 2.0513761e-09 4.6127271e-09 -127.79683 0 Loop time of 2.14501 on 1 procs for 860 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 = -127.795582379 -127.796827646 -127.796827646 Force two-norm initial, final = 0.515623 1.49002e-11 Force max component initial, final = 0.473553 9.48661e-12 Final line search alpha, max atom move = 1 9.48661e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6178 | 1.6178 | 1.6178 | 0.0 | 75.42 Neigh | 0.12737 | 0.12737 | 0.12737 | 0.0 | 5.94 Comm | 0.10012 | 0.10012 | 0.10012 | 0.0 | 4.67 Output | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.02 Modify | 0.0020552 | 0.0020552 | 0.0020552 | 0.0 | 0.10 Other | | 0.2971 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 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 : 827437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827437 -127.77483 -127.77483 53.719475 -35.472233 42.968671 153.66199 -127.77483 0 827500 -127.77538 -127.77538 -2.9263552 -4.3725024 3.6070865 -8.0136497 -127.77538 0 827600 -127.7754 -127.7754 0.11930638 -0.076627756 0.44067171 -0.0061248011 -127.7754 0 827700 -127.7754 -127.7754 0.10391315 0.18970405 -0.020864944 0.14290036 -127.7754 0 827800 -127.7754 -127.7754 0.027984805 0.024679594 0.014888827 0.044385993 -127.7754 0 827900 -127.7754 -127.7754 -0.011494819 -0.0076490409 -0.013172403 -0.013663014 -127.7754 0 828000 -127.7754 -127.7754 0.00071507613 -0.0069677342 0.00017568402 0.0089372786 -127.7754 0 828100 -127.7754 -127.7754 0.0021049233 0.002495454 0.0015235252 0.0022957908 -127.7754 0 828200 -127.7754 -127.7754 0.00013164794 0.00013528182 0.00014447474 0.00011518725 -127.7754 0 828300 -127.7754 -127.7754 7.1861202e-09 6.5829391e-09 1.0272663e-08 4.7027581e-09 -127.7754 0 828388 -127.7754 -127.7754 -3.7161876e-10 -9.128386e-10 -9.9209039e-10 7.9007272e-10 -127.7754 0 Loop time of 2.54589 on 1 procs for 951 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 = -127.77483315 -127.775398218 -127.775398218 Force two-norm initial, final = 0.344734 5.3785e-12 Force max component initial, final = 0.316089 2.04099e-12 Final line search alpha, max atom move = 1 2.04099e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0921 | 2.0921 | 2.0921 | 0.0 | 82.18 Neigh | 0.05758 | 0.05758 | 0.05758 | 0.0 | 2.26 Comm | 0.15142 | 0.15142 | 0.15142 | 0.0 | 5.95 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.02 Modify | 0.0016704 | 0.0016704 | 0.0016704 | 0.0 | 0.07 Other | | 0.2426 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 828388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828388 -127.76486 -127.76486 26.299497 -16.520117 20.440393 74.978213 -127.76486 0 828400 -127.76497 -127.76497 4.7187592 -2.6728767 8.4200831 8.409071 -127.76497 0 828500 -127.765 -127.765 -1.3975039 0.094844847 -0.95447373 -3.3328829 -127.765 0 828600 -127.765 -127.765 1.1223649 0.62559284 1.4678868 1.2736152 -127.765 0 828700 -127.765 -127.765 0.12700245 -0.10641087 0.42223606 0.065182157 -127.765 0 828800 -127.765 -127.765 -0.030782397 -0.041776442 -0.019065774 -0.031504976 -127.765 0 828900 -127.765 -127.765 -0.00032749976 -0.0027810266 0.00052002252 0.0012785049 -127.765 0 829000 -127.765 -127.765 -2.9272952e-05 -2.2771678e-05 -4.8912288e-05 -1.6134891e-05 -127.765 0 829067 -127.765 -127.765 6.2568681e-07 9.0763443e-07 -1.7238663e-07 1.1418126e-06 -127.765 0 Loop time of 1.51758 on 1 procs for 679 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 = -127.764863139 -127.764998801 -127.764998801 Force two-norm initial, final = 0.16759 9.52238e-09 Force max component initial, final = 0.154252 2.34902e-09 Final line search alpha, max atom move = 1 2.34902e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2225 | 1.2225 | 1.2225 | 0.0 | 80.56 Neigh | 0.056877 | 0.056877 | 0.056877 | 0.0 | 3.75 Comm | 0.067251 | 0.067251 | 0.067251 | 0.0 | 4.43 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.07 Other | | 0.1695 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 829067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829067 -127.76575 -127.76575 0.90023543 1.8623075 2.7019328 -1.863534 -127.76575 0 829100 -127.76575 -127.76575 -0.014404639 -0.085311317 0.1993996 -0.15730219 -127.76575 0 829200 -127.76575 -127.76575 -0.00048751637 -0.0017303509 -0.0014026372 0.001670439 -127.76575 0 829300 -127.76575 -127.76575 -0.0013531512 -0.0020112776 -0.00051577286 -0.001532403 -127.76575 0 829400 -127.76575 -127.76575 -9.113684e-05 0.00055381398 -0.00014395334 -0.00068327116 -127.76575 0 829500 -127.76575 -127.76575 7.6212579e-08 -7.0531429e-08 3.77495e-07 -7.8325836e-08 -127.76575 0 829600 -127.76575 -127.76575 6.2017635e-09 7.3847995e-09 6.4833773e-09 4.7371136e-09 -127.76575 0 829699 -127.76575 -127.76575 -2.332437e-09 -5.0166709e-09 -8.1158149e-09 6.1351748e-09 -127.76575 0 Loop time of 1.55725 on 1 procs for 632 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 = -127.765750419 -127.765750708 -127.765750708 Force two-norm initial, final = 0.00798936 2.39241e-11 Force max component initial, final = 0.005559 1.66976e-11 Final line search alpha, max atom move = 1 1.66976e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3818 | 1.3818 | 1.3818 | 0.0 | 88.74 Neigh | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.11 Comm | 0.038561 | 0.038561 | 0.038561 | 0.0 | 2.48 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.06 Other | | 0.1339 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51918 ave 51918 max 51918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51918 Ave neighs/atom = 447.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829699 -127.77755 -127.77755 -31.394288 14.594681 -23.756287 -85.021259 -127.77755 0 829700 -127.77756 -127.77756 12.498209 26.325496 11.532527 -0.36339458 -127.77756 0 829800 -127.77772 -127.77772 -0.52496573 -0.21801645 -0.74895293 -0.6079278 -127.77772 0 829900 -127.77772 -127.77772 -0.012765195 0.15904069 -0.05695296 -0.14038332 -127.77772 0 830000 -127.77772 -127.77772 0.047556842 0.13061784 0.031142905 -0.019090223 -127.77772 0 830100 -127.77772 -127.77772 0.015553189 0.028387811 0.028002967 -0.0097312112 -127.77772 0 830200 -127.77772 -127.77772 0.0016379486 -0.0046227034 0.0055592716 0.0039772777 -127.77772 0 830300 -127.77772 -127.77772 0.00038421186 0.00044018907 0.00037742128 0.00033502522 -127.77772 0 830400 -127.77772 -127.77772 1.5699945e-06 -5.0811917e-06 -9.8475147e-07 1.0775927e-05 -127.77772 0 830495 -127.77772 -127.77772 5.5839385e-09 5.840904e-09 9.1061401e-09 1.8047714e-09 -127.77772 0 Loop time of 1.67243 on 1 procs for 796 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 = -127.777552983 -127.777723607 -127.777723607 Force two-norm initial, final = 0.188449 3.11725e-11 Force max component initial, final = 0.174924 1.87339e-11 Final line search alpha, max atom move = 1 1.87339e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3889 | 1.3889 | 1.3889 | 0.0 | 83.04 Neigh | 0.042315 | 0.042315 | 0.042315 | 0.0 | 2.53 Comm | 0.086083 | 0.086083 | 0.086083 | 0.0 | 5.15 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.03 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.07 Other | | 0.1536 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51934 ave 51934 max 51934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51934 Ave neighs/atom = 447.707 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 : 830495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830495 -127.80006 -127.80006 -54.169913 36.024576 -43.463236 -155.07108 -127.80006 0 830500 -127.80044 -127.80044 31.343072 115.13709 50.163215 -71.271086 -127.80044 0 830600 -127.80066 -127.80066 -0.65440943 -0.013232866 -0.7252703 -1.2247251 -127.80066 0 830700 -127.80066 -127.80066 -0.047074856 -0.050668301 -0.039305713 -0.051250554 -127.80066 0 830800 -127.80066 -127.80066 0.011460664 0.0088326711 0.014168596 0.011380725 -127.80066 0 830900 -127.80066 -127.80066 1.8763521e-05 -1.0224891e-05 3.2894969e-05 3.3620486e-05 -127.80066 0 831000 -127.80066 -127.80066 2.2869304e-06 2.4047113e-06 2.3667086e-06 2.0893715e-06 -127.80066 0 831089 -127.80066 -127.80066 -4.7187947e-09 2.3140332e-09 -1.2842038e-08 -3.6283794e-09 -127.80066 0 Loop time of 2.00124 on 1 procs for 594 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 = -127.800057789 -127.800664092 -127.800664092 Force two-norm initial, final = 0.34794 5.46531e-11 Force max component initial, final = 0.319023 2.64166e-11 Final line search alpha, max atom move = 1 2.64166e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5392 | 1.5392 | 1.5392 | 0.0 | 76.91 Neigh | 0.15365 | 0.15365 | 0.15365 | 0.0 | 7.68 Comm | 0.10416 | 0.10416 | 0.10416 | 0.0 | 5.20 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.05 Other | | 0.2029 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51918 ave 51918 max 51918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51918 Ave neighs/atom = 447.569 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 : 831089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831089 -127.8326 -127.8326 -79.410339 47.762476 -64.068268 -221.92523 -127.8326 0 831100 -127.83359 -127.83359 79.026558 84.189939 150.96691 1.9228226 -127.83359 0 831200 -127.83385 -127.83385 3.4630868 -2.3025737 5.6282726 7.0635616 -127.83385 0 831300 -127.83386 -127.83386 0.029867635 0.24391585 0.048809121 -0.20312207 -127.83386 0 831400 -127.83386 -127.83386 0.28638745 0.39113189 0.34344664 0.12458383 -127.83386 0 831500 -127.83386 -127.83386 -0.020348411 -0.027593373 -0.029215343 -0.004236516 -127.83386 0 831600 -127.83386 -127.83386 -0.0013718461 0.016345528 0.0013338484 -0.021794914 -127.83386 0 831700 -127.83386 -127.83386 1.695175e-05 -0.00019812315 0.0021288262 -0.0018798478 -127.83386 0 831800 -127.83386 -127.83386 0.00034231842 0.00031835741 0.00040657991 0.00030201795 -127.83386 0 831900 -127.83386 -127.83386 1.6977402e-07 -3.6286113e-07 8.4153976e-07 3.0643438e-08 -127.83386 0 832000 -127.83386 -127.83386 -7.5098478e-09 -1.072984e-08 -6.7630939e-09 -5.0366096e-09 -127.83386 0 832100 -127.83386 -127.83386 1.9047144e-09 -6.1607124e-09 8.214052e-10 1.105345e-08 -127.83386 0 832103 -127.83386 -127.83386 4.582791e-11 -5.3531628e-10 -1.4487661e-09 2.1215661e-09 -127.83386 0 Loop time of 2.19228 on 1 procs for 1014 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 = -127.832600106 -127.833863606 -127.833863606 Force two-norm initial, final = 0.497323 7.15848e-12 Force max component initial, final = 0.456501 4.36418e-12 Final line search alpha, max atom move = 1 4.36418e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7277 | 1.7277 | 1.7277 | 0.0 | 78.81 Neigh | 0.193 | 0.193 | 0.193 | 0.0 | 8.80 Comm | 0.093106 | 0.093106 | 0.093106 | 0.0 | 4.25 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.02 Modify | 0.0013356 | 0.0013356 | 0.0013356 | 0.0 | 0.06 Other | | 0.1766 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51966 ave 51966 max 51966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51966 Ave neighs/atom = 447.983 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 : 832103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832103 -127.87389 -127.87389 -100.50329 62.116679 -85.145083 -278.48146 -127.87389 0 832200 -127.87589 -127.87589 7.4422122 10.062999 2.1614522 10.102185 -127.87589 0 832300 -127.87591 -127.87591 -0.11087231 0.039288622 -0.10924261 -0.26266296 -127.87591 0 832400 -127.87591 -127.87591 0.17861451 0.26019789 0.16897437 0.10667127 -127.87591 0 832500 -127.87591 -127.87591 0.17233122 0.1011251 0.21711446 0.19875409 -127.87591 0 832600 -127.87591 -127.87591 0.0027090419 -0.06569503 0.037056508 0.036765648 -127.87591 0 832700 -127.87591 -127.87591 -0.0029259896 -0.035264687 0.040909297 -0.014422579 -127.87591 0 832800 -127.87591 -127.87591 -0.0084585771 -0.015023359 -0.0028699435 -0.0074824287 -127.87591 0 832900 -127.87591 -127.87591 -9.9668589e-05 -9.6881555e-05 -0.00010160125 -0.00010052296 -127.87591 0 833000 -127.87591 -127.87591 -1.0509972e-05 -7.8826805e-06 -1.2711865e-05 -1.0935371e-05 -127.87591 0 833100 -127.87591 -127.87591 -9.7035184e-09 -1.1267903e-08 -1.2810789e-08 -5.0318639e-09 -127.87591 0 833200 -127.87591 -127.87591 5.0936597e-09 -8.0546363e-08 5.0577112e-09 9.0769631e-08 -127.87591 0 833268 -127.87591 -127.87591 1.3632519e-08 9.9584541e-09 1.5563018e-09 2.93828e-08 -127.87591 0 Loop time of 2.96936 on 1 procs for 1165 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 = -127.873894927 -127.875907914 -127.875907914 Force two-norm initial, final = 0.627482 6.4011e-11 Force max component initial, final = 0.57273 6.04313e-11 Final line search alpha, max atom move = 1 6.04313e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3037 | 2.3037 | 2.3037 | 0.0 | 77.58 Neigh | 0.22368 | 0.22368 | 0.22368 | 0.0 | 7.53 Comm | 0.17159 | 0.17159 | 0.17159 | 0.0 | 5.78 Output | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.02 Modify | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 0.07 Other | | 0.2678 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 113 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 : 833268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833268 -127.9215 -127.9215 -112.32732 78.951359 -103.86676 -312.06655 -127.9215 0 833300 -127.92392 -127.92392 -30.501759 -14.108975 -67.963319 -9.432983 -127.92392 0 833400 -127.92413 -127.92413 0.732443 0.90974164 -1.0442442 2.3318316 -127.92413 0 833500 -127.92413 -127.92413 0.034966334 0.029840824 0.051772123 0.023286056 -127.92413 0 833600 -127.92413 -127.92413 0.0098238018 -0.066719741 -0.048158044 0.14434919 -127.92413 0 833700 -127.92413 -127.92413 9.0415682e-05 0.007803946 0.016064437 -0.023597136 -127.92413 0 833800 -127.92413 -127.92413 -5.5574883e-05 -0.00013322422 -2.9384205e-05 -4.1162202e-06 -127.92413 0 833900 -127.92413 -127.92413 6.40942e-05 9.6676042e-05 3.9290037e-05 5.631652e-05 -127.92413 0 834000 -127.92413 -127.92413 1.5990242e-07 -5.8190616e-07 -2.8864605e-07 1.3502595e-06 -127.92413 0 834100 -127.92413 -127.92413 -9.5535456e-10 -1.7561855e-11 -2.3396531e-09 -5.0884872e-10 -127.92413 0 834200 -127.92413 -127.92413 -1.5918378e-09 -2.396837e-10 -2.8674231e-09 -1.6684066e-09 -127.92413 0 834215 -127.92413 -127.92413 2.463825e-11 -6.2902727e-10 3.1927551e-10 3.8366651e-10 -127.92413 0 Loop time of 2.18444 on 1 procs for 947 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 = -127.921503238 -127.924129969 -127.924129969 Force two-norm initial, final = 0.712638 1.95862e-12 Force max component initial, final = 0.64165 1.29287e-12 Final line search alpha, max atom move = 1 1.29287e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7105 | 1.7105 | 1.7105 | 0.0 | 78.31 Neigh | 0.14051 | 0.14051 | 0.14051 | 0.0 | 6.43 Comm | 0.083578 | 0.083578 | 0.083578 | 0.0 | 3.83 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.02 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.07 Other | | 0.2479 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52010 ave 52010 max 52010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52010 Ave neighs/atom = 448.362 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 : 834215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834215 -127.97101 -127.97101 -113.74326 97.237554 -120.90029 -317.56705 -127.97101 0 834300 -127.97373 -127.97373 -4.2468875 -3.483886 -15.889616 6.6328394 -127.97373 0 834400 -127.97378 -127.97378 -0.10128069 -0.060401154 -0.10694109 -0.13649983 -127.97378 0 834500 -127.97378 -127.97378 0.4989834 1.1103253 -0.026544563 0.41316942 -127.97378 0 834600 -127.97378 -127.97378 -0.17112273 -0.27259129 0.15311579 -0.39389268 -127.97378 0 834700 -127.97378 -127.97378 0.010158246 0.0082224685 -0.01185848 0.034110749 -127.97378 0 834800 -127.97378 -127.97378 0.0070129987 0.0036618533 0.023256057 -0.0058789147 -127.97378 0 834900 -127.97378 -127.97378 -0.011657411 -0.011048354 -0.032025277 0.0081013983 -127.97378 0 835000 -127.97378 -127.97378 -0.0011935478 -0.0021609331 0.00035131546 -0.0017710257 -127.97378 0 835100 -127.97378 -127.97378 -2.2349717e-07 -2.4805347e-06 1.0040931e-06 8.0595018e-07 -127.97378 0 835200 -127.97378 -127.97378 3.0792308e-08 1.4503809e-08 3.7166678e-08 4.0706437e-08 -127.97378 0 835250 -127.97378 -127.97378 8.4181101e-10 2.3555086e-09 -1.3335323e-09 1.5034567e-09 -127.97378 0 Loop time of 2.79318 on 1 procs for 1035 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 = -127.971008398 -127.973777341 -127.973777341 Force two-norm initial, final = 0.74382 7.74419e-12 Force max component initial, final = 0.652787 4.83985e-12 Final line search alpha, max atom move = 1 4.83985e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1949 | 2.1949 | 2.1949 | 0.0 | 78.58 Neigh | 0.21489 | 0.21489 | 0.21489 | 0.0 | 7.69 Comm | 0.11008 | 0.11008 | 0.11008 | 0.0 | 3.94 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.02 Modify | 0.0019696 | 0.0019696 | 0.0019696 | 0.0 | 0.07 Other | | 0.2708 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52074 ave 52074 max 52074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52074 Ave neighs/atom = 448.914 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835250 -128.015 -128.015 -98.783498 114.56649 -133.79677 -277.12022 -128.015 0 835300 -128.01702 -128.01702 5.9242672 -1.4846856 0.13925402 19.118233 -128.01702 0 835400 -128.01713 -128.01713 -0.53411524 -1.6857962 -0.95950482 1.0429553 -128.01713 0 835500 -128.01713 -128.01713 0.20641789 0.23544488 -0.2023405 0.58614928 -128.01713 0 835600 -128.01713 -128.01713 -0.036633948 0.026287659 -0.08626829 -0.049921213 -128.01713 0 835700 -128.01713 -128.01713 0.0029790488 0.029845295 -0.033689995 0.012781846 -128.01713 0 835800 -128.01713 -128.01713 7.8408106e-06 -3.858392e-06 -4.0565272e-06 3.1437351e-05 -128.01713 0 835900 -128.01713 -128.01713 1.9952132e-05 1.7113176e-05 2.6118809e-05 1.6624411e-05 -128.01713 0 836000 -128.01713 -128.01713 2.2674241e-08 7.4678316e-07 -6.9633573e-07 1.7575292e-08 -128.01713 0 836100 -128.01713 -128.01713 -4.766402e-09 -9.8149488e-09 -3.5950762e-09 -8.8918107e-10 -128.01713 0 836107 -128.01713 -128.01713 2.8288743e-09 1.3660717e-09 4.6172371e-09 2.503314e-09 -128.01713 0 Loop time of 2.22538 on 1 procs for 857 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 = -128.014996187 -128.017127885 -128.017127885 Force two-norm initial, final = 0.689222 1.25661e-11 Force max component initial, final = 0.569493 9.48795e-12 Final line search alpha, max atom move = 1 9.48795e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7865 | 1.7865 | 1.7865 | 0.0 | 80.28 Neigh | 0.11038 | 0.11038 | 0.11038 | 0.0 | 4.96 Comm | 0.085402 | 0.085402 | 0.085402 | 0.0 | 3.84 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.02 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.06 Other | | 0.2413 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 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 : 836107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836107 -128.04272 -128.04272 -60.26116 129.99827 -138.51849 -172.26326 -128.04272 0 836200 -128.04357 -128.04357 12.257486 4.1738452 8.9024032 23.696209 -128.04357 0 836300 -128.04358 -128.04358 0.014879042 -0.17321786 0.16761508 0.050239907 -128.04358 0 836400 -128.04358 -128.04358 0.28641477 -0.20210341 0.65625946 0.40508827 -128.04358 0 836500 -128.04358 -128.04358 -0.081869017 -0.022203977 -0.32236938 0.098966307 -128.04358 0 836600 -128.04358 -128.04358 -0.0015118362 -0.0031644129 -0.0056163119 0.0042452162 -128.04358 0 836651 -128.04358 -128.04358 -0.0031034286 -0.012207247 0.0094662258 -0.0065692646 -128.04358 0 Loop time of 1.45071 on 1 procs for 544 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 = -128.042719967 -128.043581366 -128.043581366 Force two-norm initial, final = 0.534152 3.49557e-05 Force max component initial, final = 0.35393 2.50717e-05 Final line search alpha, max atom move = 1 2.50717e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1765 | 1.1765 | 1.1765 | 0.0 | 81.10 Neigh | 0.083438 | 0.083438 | 0.083438 | 0.0 | 5.75 Comm | 0.040487 | 0.040487 | 0.040487 | 0.0 | 2.79 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.06 Other | | 0.1492 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 836651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836651 -128.04201 -128.04201 4.9727473 140.46092 -132.07133 6.5286504 -128.04201 0 836700 -128.04207 -128.04207 0.10809059 0.12023812 0.20481207 -0.00077842509 -128.04207 0 836800 -128.04207 -128.04207 0.0023003065 0.0008616611 0.0024959747 0.0035432838 -128.04207 0 836900 -128.04207 -128.04207 -0.00017014885 0.00062429074 -0.00019676152 -0.00093797576 -128.04207 0 836995 -128.04207 -128.04207 0.0032975763 0.0052455148 0.00030142912 0.004345785 -128.04207 0 Loop time of 0.805048 on 1 procs for 344 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 = -128.042014019 -128.042073936 -128.042073936 Force two-norm initial, final = 0.396315 1.41535e-05 Force max component initial, final = 0.288552 1.07738e-05 Final line search alpha, max atom move = 1 1.07738e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68034 | 0.68034 | 0.68034 | 0.0 | 84.51 Neigh | 0.0036399 | 0.0036399 | 0.0036399 | 0.0 | 0.45 Comm | 0.020169 | 0.020169 | 0.020169 | 0.0 | 2.51 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.06 Other | | 0.1002 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52121 ave 52121 max 52121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52121 Ave neighs/atom = 449.319 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836995 -128.00464 -128.00464 92.170603 140.22412 -112.08116 248.36885 -128.00464 0 837000 -128.00551 -128.00551 -233.80977 -95.664222 -396.26484 -209.50024 -128.00551 0 837100 -128.00615 -128.00615 -0.50576207 -5.2357783 3.7031843 0.015307698 -128.00615 0 837200 -128.00617 -128.00617 0.29852257 -0.022605926 0.35545176 0.56272187 -128.00617 0 837300 -128.00617 -128.00617 -0.71937375 -0.96949001 -0.38455351 -0.80407773 -128.00617 0 837400 -128.00617 -128.00617 -0.029399714 -0.028980724 -0.016169646 -0.043048772 -128.00617 0 837500 -128.00617 -128.00617 0.028055903 0.062963745 -0.080794358 0.10199832 -128.00617 0 837600 -128.00617 -128.00617 -0.0012910201 0.013643274 -0.011951661 -0.0055646732 -128.00617 0 837700 -128.00617 -128.00617 -2.7189742e-05 8.1294189e-05 -0.00015596814 -6.8952756e-06 -128.00617 0 837794 -128.00617 -128.00617 4.9655518e-08 -3.7434433e-07 1.6475585e-08 5.068353e-07 -128.00617 0 Loop time of 2.46762 on 1 procs for 799 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.00464208 -128.006174156 -128.006174156 Force two-norm initial, final = 0.641798 5.48283e-09 Force max component initial, final = 0.510235 1.04116e-09 Final line search alpha, max atom move = 1 1.04116e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9219 | 1.9219 | 1.9219 | 0.0 | 77.89 Neigh | 0.20551 | 0.20551 | 0.20551 | 0.0 | 8.33 Comm | 0.090817 | 0.090817 | 0.090817 | 0.0 | 3.68 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.02 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.06 Other | | 0.2476 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837794 -127.93271 -127.93271 175.78675 122.95264 -84.273302 488.68091 -127.93271 0 837800 -127.93643 -127.93643 -77.939 -1.9824533 -178.21693 -53.617617 -127.93643 0 837900 -127.93828 -127.93828 -7.4843847 -12.434737 -6.7866957 -3.2317219 -127.93828 0 838000 -127.93829 -127.93829 0.20469728 -0.047856783 0.046110844 0.61583779 -127.93829 0 838100 -127.93829 -127.93829 0.20057435 0.36060314 -0.398974 0.64009392 -127.93829 0 838200 -127.93829 -127.93829 0.28164523 0.38863732 0.51931304 -0.063014683 -127.93829 0 838300 -127.93829 -127.93829 -0.062905696 0.042005446 0.1209242 -0.35164674 -127.93829 0 838400 -127.93829 -127.93829 -0.024125223 -0.055833825 -0.011520969 -0.0050208753 -127.93829 0 838500 -127.93829 -127.93829 0.0065472864 0.0061402327 0.0061951301 0.0073064964 -127.93829 0 838600 -127.93829 -127.93829 -0.00011531376 -9.0511794e-05 0.00011882922 -0.0003742587 -127.93829 0 838623 -127.93829 -127.93829 0.0012082048 0.00047844999 0.00069269879 0.0024534657 -127.93829 0 Loop time of 1.71359 on 1 procs for 829 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 = -127.932710797 -127.938294702 -127.938294702 Force two-norm initial, final = 1.07884 5.39518e-06 Force max component initial, final = 1.00411 5.04074e-06 Final line search alpha, max atom move = 1 5.04074e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.349 | 1.349 | 1.349 | 0.0 | 78.72 Neigh | 0.094883 | 0.094883 | 0.094883 | 0.0 | 5.54 Comm | 0.066996 | 0.066996 | 0.066996 | 0.0 | 3.91 Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.03 Modify | 0.0014653 | 0.0014653 | 0.0014653 | 0.0 | 0.09 Other | | 0.2007 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52023 ave 52023 max 52023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52023 Ave neighs/atom = 448.474 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 : 838623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838623 -127.83815 -127.83815 240.76163 93.970467 -54.57141 682.88584 -127.83815 0 838700 -127.84804 -127.84804 3.2429484 28.040358 6.7787092 -25.090222 -127.84804 0 838800 -127.84844 -127.84844 0.25201952 0.53028522 0.0065562167 0.21921711 -127.84844 0 838900 -127.84844 -127.84844 -0.24235973 -0.25222928 -0.60176174 0.12691182 -127.84844 0 839000 -127.84845 -127.84845 0.10011166 0.052497009 0.11624366 0.1315943 -127.84845 0 839100 -127.84845 -127.84845 0.00069838064 -0.00055709098 -0.00132499 0.0039772229 -127.84845 0 839200 -127.84845 -127.84845 1.9936008e-05 -0.0015544345 -0.0036642785 0.005278521 -127.84845 0 839300 -127.84845 -127.84845 8.6261304e-07 -0.00040362508 0.00020716604 0.00019904688 -127.84845 0 839400 -127.84845 -127.84845 -7.6380347e-09 -1.6037861e-08 -1.2583769e-09 -5.6178659e-09 -127.84845 0 839480 -127.84845 -127.84845 -2.974705e-09 -1.2033592e-08 -2.3999332e-09 5.5094105e-09 -127.84845 0 Loop time of 2.72043 on 1 procs for 857 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 = -127.838148631 -127.84844506 -127.84844506 Force two-norm initial, final = 1.46227 2.9198e-11 Force max component initial, final = 1.40363 2.47481e-11 Final line search alpha, max atom move = 1 2.47481e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.049 | 2.049 | 2.049 | 0.0 | 75.32 Neigh | 0.17775 | 0.17775 | 0.17775 | 0.0 | 6.53 Comm | 0.12551 | 0.12551 | 0.12551 | 0.0 | 4.61 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.01 Modify | 0.017483 | 0.017483 | 0.017483 | 0.0 | 0.64 Other | | 0.3503 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 121 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 : 839480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839480 -127.73559 -127.73559 272.91027 57.441764 -30.944191 792.23323 -127.73559 0 839500 -127.74708 -127.74708 135.80613 140.20781 114.23885 152.97172 -127.74708 0 839600 -127.74869 -127.74869 -4.8612538 -6.2001964 -0.26804858 -8.1155165 -127.74869 0 839700 -127.74879 -127.74879 0.027317312 0.12335343 -1.6448797 1.6034782 -127.74879 0 839800 -127.74879 -127.74879 0.086762045 -0.3534449 -0.130038 0.74376903 -127.74879 0 839900 -127.74879 -127.74879 -0.48894575 -0.13884305 -0.58063386 -0.74736034 -127.74879 0 840000 -127.74879 -127.74879 -0.18537935 -0.22805728 -0.22701707 -0.10106371 -127.74879 0 840100 -127.74879 -127.74879 -0.10496043 -0.099442287 -0.0083919671 -0.20704704 -127.74879 0 840200 -127.74879 -127.74879 -0.16096221 -0.16149778 -0.18023022 -0.14115863 -127.74879 0 840300 -127.74879 -127.74879 -0.00067111023 0.0027100832 0.0028788922 -0.0076023061 -127.74879 0 840400 -127.74879 -127.74879 1.6534181e-05 -6.4293446e-05 0.00033067342 -0.00021677743 -127.74879 0 840415 -127.74879 -127.74879 -4.8859795e-06 -5.9069423e-05 2.1270763e-05 2.3140721e-05 -127.74879 0 Loop time of 2.82889 on 1 procs for 935 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 = -127.735590702 -127.748787335 -127.748787335 Force two-norm initial, final = 1.6813 4.41312e-07 Force max component initial, final = 1.62919 1.21555e-07 Final line search alpha, max atom move = 1 1.21555e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1758 | 2.1758 | 2.1758 | 0.0 | 76.91 Neigh | 0.25248 | 0.25248 | 0.25248 | 0.0 | 8.92 Comm | 0.13058 | 0.13058 | 0.13058 | 0.0 | 4.62 Output | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.03 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.06 Other | | 0.2674 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 840415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840415 -127.63527 -127.63527 276.49042 22.076116 -13.984731 821.37987 -127.63527 0 840500 -127.64883 -127.64883 -51.68148 -56.628461 -42.511495 -55.904483 -127.64883 0 840600 -127.64903 -127.64903 12.314435 8.4141429 13.190943 15.338219 -127.64903 0 840700 -127.64904 -127.64904 -0.30985929 -0.14379757 -0.98076051 0.19498019 -127.64904 0 840800 -127.64904 -127.64904 -0.88853338 -1.7937349 -0.41060115 -0.46126407 -127.64904 0 840900 -127.64904 -127.64904 0.064780954 -0.027886813 0.081094404 0.14113527 -127.64904 0 841000 -127.64904 -127.64904 -8.3676058e-05 0.00053586011 -0.0015000209 0.00071313259 -127.64904 0 841100 -127.64904 -127.64904 -0.00029415416 0.00044638935 -0.00010806871 -0.0012207831 -127.64904 0 841200 -127.64904 -127.64904 -5.6592318e-08 -8.7133882e-08 -3.2656243e-08 -4.998683e-08 -127.64904 0 841300 -127.64904 -127.64904 1.7713551e-09 1.9259309e-09 3.7327909e-09 -3.4465652e-10 -127.64904 0 841400 -127.64904 -127.64904 -6.5064023e-09 -1.0222522e-08 -3.8901247e-09 -5.4065601e-09 -127.64904 0 841402 -127.64904 -127.64904 2.9445997e-10 8.7904299e-10 3.6901915e-11 -3.2564989e-11 -127.64904 0 Loop time of 3.15114 on 1 procs for 987 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 = -127.635265291 -127.64903987 -127.64903987 Force two-norm initial, final = 1.73789 2.97385e-12 Force max component initial, final = 1.69008 1.81003e-12 Final line search alpha, max atom move = 1 1.81003e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3831 | 2.3831 | 2.3831 | 0.0 | 75.63 Neigh | 0.33242 | 0.33242 | 0.33242 | 0.0 | 10.55 Comm | 0.12632 | 0.12632 | 0.12632 | 0.0 | 4.01 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.01 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.05 Other | | 0.3071 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51820 ave 51820 max 51820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51820 Ave neighs/atom = 446.724 Neighbor list builds = 166 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841402 -127.54291 -127.54291 261.81095 -1.8534841 -4.3936077 791.67994 -127.54291 0 841500 -127.55545 -127.55545 2.6046467 -0.69779828 6.0065309 2.5052075 -127.55545 0 841600 -127.55555 -127.55555 -0.1600932 0.30260724 -0.24857463 -0.53431222 -127.55555 0 841700 -127.55555 -127.55555 -0.16565742 0.49235537 0.66270528 -1.6520329 -127.55555 0 841800 -127.55555 -127.55555 0.011121599 -0.012385208 0.14187257 -0.096122566 -127.55555 0 841900 -127.55555 -127.55555 0.0052662087 -0.027757867 0.011360275 0.032196218 -127.55555 0 842000 -127.55555 -127.55555 -0.010819058 -0.039880372 0.067623651 -0.060200454 -127.55555 0 842100 -127.55555 -127.55555 -0.00031839466 -0.048746908 -0.00014488436 0.047936608 -127.55555 0 842200 -127.55555 -127.55555 -0.015378534 -0.013366411 0.012781541 -0.045550731 -127.55555 0 842300 -127.55555 -127.55555 -0.00040055325 -0.00086923874 0.0010240494 -0.0013564704 -127.55555 0 842400 -127.55555 -127.55555 -0.0010674198 -0.01391465 0.0044555011 0.0062568897 -127.55555 0 842500 -127.55555 -127.55555 0.00027911219 -0.00021934691 0.0012167368 -0.00016005334 -127.55555 0 842600 -127.55555 -127.55555 2.3887137e-05 2.5854034e-05 2.0687223e-05 2.5120154e-05 -127.55555 0 842700 -127.55555 -127.55555 -6.7978833e-08 3.5726374e-07 4.4952603e-07 -1.0107263e-06 -127.55555 0 842800 -127.55555 -127.55555 -9.0752312e-09 -3.0962333e-09 -9.7311543e-09 -1.4398306e-08 -127.55555 0 842842 -127.55555 -127.55555 1.8905978e-10 -4.7114846e-10 -2.3494634e-10 1.2732741e-09 -127.55555 0 Loop time of 3.69107 on 1 procs for 1440 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 = -127.542905235 -127.555554774 -127.555554774 Force two-norm initial, final = 1.67391 6.14651e-12 Force max component initial, final = 1.62994 2.62135e-12 Final line search alpha, max atom move = 1 2.62135e-12 Iterations, force evaluations = 1440 2880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.007 | 3.007 | 3.007 | 0.0 | 81.47 Neigh | 0.21144 | 0.21144 | 0.21144 | 0.0 | 5.73 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 3.09 Output | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.02 Modify | 0.0023856 | 0.0023856 | 0.0023856 | 0.0 | 0.06 Other | | 0.3557 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51775 ave 51775 max 51775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51775 Ave neighs/atom = 446.336 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842842 -127.46088 -127.46088 237.06519 -18.345672 0.70408069 728.83718 -127.46088 0 842900 -127.47118 -127.47118 7.9980627 3.9016816 4.4016836 15.690823 -127.47118 0 843000 -127.47146 -127.47146 -0.31400462 2.3540075 -0.27812629 -3.0178951 -127.47146 0 843100 -127.47147 -127.47147 0.20385472 0.66490998 -0.60009294 0.54674711 -127.47147 0 843200 -127.47147 -127.47147 0.17300373 0.23155883 -0.07930589 0.36675827 -127.47147 0 843300 -127.47147 -127.47147 0.002461335 0.041134749 0.0090195514 -0.042770296 -127.47147 0 843400 -127.47147 -127.47147 -0.00055963743 0.00042795038 0.0070190269 -0.0091258896 -127.47147 0 843500 -127.47147 -127.47147 -0.00027406451 -0.0046118273 -0.004933243 0.0087228768 -127.47147 0 843600 -127.47147 -127.47147 1.9074821e-07 -8.815758e-06 -4.6915837e-06 1.4079586e-05 -127.47147 0 843700 -127.47147 -127.47147 5.4068123e-10 3.114495e-09 -1.5702431e-09 7.779178e-11 -127.47147 0 843707 -127.47147 -127.47147 -1.8872769e-08 -7.9691521e-09 -3.7714801e-08 -1.0934353e-08 -127.47147 0 Loop time of 2.00202 on 1 procs for 865 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 = -127.460875659 -127.471471833 -127.471471833 Force two-norm initial, final = 1.54099 8.27825e-11 Force max component initial, final = 1.50145 7.77337e-11 Final line search alpha, max atom move = 1 7.77337e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5099 | 1.5099 | 1.5099 | 0.0 | 75.42 Neigh | 0.19462 | 0.19462 | 0.19462 | 0.0 | 9.72 Comm | 0.075077 | 0.075077 | 0.075077 | 0.0 | 3.75 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.03 Modify | 0.0015533 | 0.0015533 | 0.0015533 | 0.0 | 0.08 Other | | 0.2203 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 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 : 843707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843707 -127.45843 -127.45843 33.716113 8.4044342 -10.843506 103.58741 -127.45843 0 843800 -127.45866 -127.45866 0.11640892 0.23321714 0.13835006 -0.022340451 -127.45866 0 843900 -127.45867 -127.45867 -0.054573397 -0.26211316 0.38518818 -0.28679521 -127.45867 0 844000 -127.45867 -127.45867 0.0037440649 0.073141709 -0.011405858 -0.050503657 -127.45867 0 844100 -127.45867 -127.45867 0.0083760656 0.020886558 0.0043974623 -0.0001558235 -127.45867 0 844200 -127.45867 -127.45867 0.00011184673 0.00020829493 5.1422145e-06 0.00012210305 -127.45867 0 844300 -127.45867 -127.45867 2.4605567e-06 6.3810362e-06 -2.2653192e-06 3.265953e-06 -127.45867 0 844400 -127.45867 -127.45867 1.3855864e-07 2.7931832e-07 -1.1876757e-06 1.3240333e-06 -127.45867 0 844500 -127.45867 -127.45867 1.0828775e-08 9.4218015e-09 1.595967e-08 7.1048529e-09 -127.45867 0 844555 -127.45867 -127.45867 5.7644408e-10 1.1265658e-09 3.6114981e-10 2.4161664e-10 -127.45867 0 Loop time of 2.0813 on 1 procs for 848 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 = -127.458427568 -127.458667446 -127.458667446 Force two-norm initial, final = 0.220747 2.97472e-12 Force max component initial, final = 0.213516 2.32229e-12 Final line search alpha, max atom move = 1 2.32229e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6788 | 1.6788 | 1.6788 | 0.0 | 80.66 Neigh | 0.093981 | 0.093981 | 0.093981 | 0.0 | 4.52 Comm | 0.081376 | 0.081376 | 0.081376 | 0.0 | 3.91 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.02 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.07 Other | | 0.2253 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51738 ave 51738 max 51738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51738 Ave neighs/atom = 446.017 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 : 844555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844555 -127.37711 -127.37711 210.01134 -22.878963 1.5515118 651.36149 -127.37711 0 844600 -127.38517 -127.38517 6.0736974 9.5569807 2.1429015 6.5212099 -127.38517 0 844700 -127.38551 -127.38551 -0.54879443 -0.55064477 -1.9060308 0.81029222 -127.38551 0 844800 -127.38552 -127.38552 0.047888466 0.77107384 -0.14011781 -0.48729063 -127.38552 0 844900 -127.38552 -127.38552 -0.48450065 -0.25100703 -0.54719239 -0.65530253 -127.38552 0 844950 -127.38552 -127.38552 -0.0084123639 -0.014168619 -0.010333164 -0.00073530848 -127.38552 0 Loop time of 0.960185 on 1 procs for 395 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 = -127.377112575 -127.385518612 -127.385518612 Force two-norm initial, final = 1.37709 5.53024e-05 Force max component initial, final = 1.34272 2.92241e-05 Final line search alpha, max atom move = 1 2.92241e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66702 | 0.66702 | 0.66702 | 0.0 | 69.47 Neigh | 0.14776 | 0.14776 | 0.14776 | 0.0 | 15.39 Comm | 0.055164 | 0.055164 | 0.055164 | 0.0 | 5.75 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.08 Other | | 0.08928 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51666 ave 51666 max 51666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51666 Ave neighs/atom = 445.397 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 : 844950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844950 -127.31736 -127.31736 176.07536 -30.951023 3.4249031 555.7522 -127.31736 0 845000 -127.32327 -127.32327 44.642482 122.75472 -26.346345 37.519068 -127.32327 0 845100 -127.32356 -127.32356 -1.06308 -4.4054381 -2.5591832 3.7753814 -127.32356 0 845200 -127.32356 -127.32356 -1.0864677 -3.0155848 -0.1446297 -0.099188619 -127.32356 0 845300 -127.32356 -127.32356 0.17323637 1.2739384 0.034363766 -0.78859302 -127.32356 0 845400 -127.32356 -127.32356 -0.018323474 -0.012711417 -0.046958808 0.0046998026 -127.32356 0 845500 -127.32356 -127.32356 -0.0086800505 -0.0044592833 -0.010300411 -0.011280458 -127.32356 0 845600 -127.32356 -127.32356 -0.004600391 -0.006328395 -0.0029419346 -0.0045308434 -127.32356 0 845700 -127.32356 -127.32356 2.6589945e-05 -5.9978798e-05 6.5651094e-07 0.00013909212 -127.32356 0 845800 -127.32356 -127.32356 -1.348525e-06 -9.7286665e-07 -1.6168888e-06 -1.4558196e-06 -127.32356 0 845900 -127.32356 -127.32356 3.8986795e-09 1.058307e-08 5.2312266e-11 1.0606563e-09 -127.32356 0 846000 -127.32356 -127.32356 -1.1930772e-09 -1.9401547e-09 -2.2427965e-10 -1.4147973e-09 -127.32356 0 846027 -127.32356 -127.32356 -1.571617e-09 -2.4386693e-09 -5.1452885e-10 -1.7616529e-09 -127.32356 0 Loop time of 3.42796 on 1 procs for 1077 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 = -127.317364571 -127.323561579 -127.323561579 Force two-norm initial, final = 1.17611 6.38348e-12 Force max component initial, final = 1.14622 5.03217e-12 Final line search alpha, max atom move = 1 5.03217e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5976 | 2.5976 | 2.5976 | 0.0 | 75.78 Neigh | 0.17713 | 0.17713 | 0.17713 | 0.0 | 5.17 Comm | 0.22798 | 0.22798 | 0.22798 | 0.0 | 6.65 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.02 Modify | 0.0020411 | 0.0020411 | 0.0020411 | 0.0 | 0.06 Other | | 0.4226 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51602 ave 51602 max 51602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51602 Ave neighs/atom = 444.845 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846027 -127.26809 -127.26809 142.99601 -33.517501 1.6704127 460.83511 -127.26809 0 846100 -127.27233 -127.27233 -4.8084392 -2.7344941 -6.8950687 -4.7957548 -127.27233 0 846200 -127.27241 -127.27241 -0.28495288 -0.11144627 -0.042483921 -0.70092846 -127.27241 0 846300 -127.27241 -127.27241 0.10908636 0.21454042 -0.34341749 0.45613614 -127.27241 0 846400 -127.27241 -127.27241 -0.020129217 0.22393634 -0.19794952 -0.086374474 -127.27241 0 846500 -127.27241 -127.27241 -0.0090143715 -0.012392606 0.086225586 -0.10087609 -127.27241 0 846600 -127.27241 -127.27241 0.0044242286 0.0019532614 -0.0019242918 0.013243716 -127.27241 0 846700 -127.27241 -127.27241 -0.0017234939 -0.0018983981 -0.0038214384 0.00054935471 -127.27241 0 846800 -127.27241 -127.27241 0.00060225784 0.0023311778 0.0016636402 -0.0021880445 -127.27241 0 846900 -127.27241 -127.27241 2.5394222e-05 2.2933137e-05 2.757526e-05 2.5674269e-05 -127.27241 0 847000 -127.27241 -127.27241 -6.3911934e-09 4.330171e-09 -9.7948223e-09 -1.3708929e-08 -127.27241 0 847100 -127.27241 -127.27241 8.7024991e-10 -1.5889036e-09 -3.3391941e-10 4.5335727e-09 -127.27241 0 847111 -127.27241 -127.27241 2.3412561e-09 2.9408129e-09 3.3227413e-09 7.60214e-10 -127.27241 0 Loop time of 3.35075 on 1 procs for 1084 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 = -127.26808669 -127.272407299 -127.272407299 Force two-norm initial, final = 0.976267 9.9608e-12 Force max component initial, final = 0.95088 6.85841e-12 Final line search alpha, max atom move = 1 6.85841e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6678 | 2.6678 | 2.6678 | 0.0 | 79.62 Neigh | 0.17854 | 0.17854 | 0.17854 | 0.0 | 5.33 Comm | 0.15281 | 0.15281 | 0.15281 | 0.0 | 4.56 Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.02 Modify | 0.0018346 | 0.0018346 | 0.0018346 | 0.0 | 0.05 Other | | 0.3491 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51586 ave 51586 max 51586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51586 Ave neighs/atom = 444.707 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 : 847111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847111 -127.22875 -127.22875 113.80591 -29.858179 2.0607346 369.21517 -127.22875 0 847200 -127.23152 -127.23152 -17.370858 -47.654126 -0.54118185 -3.9172678 -127.23152 0 847300 -127.23156 -127.23156 3.3464451 4.2613317 2.6635006 3.1145029 -127.23156 0 847400 -127.23156 -127.23156 0.19866753 0.10366053 0.3204073 0.17193477 -127.23156 0 847500 -127.23156 -127.23156 -0.020343419 -0.041440091 -0.0012108308 -0.018379336 -127.23156 0 847600 -127.23156 -127.23156 0.00095886221 -0.0014915279 -0.00056902087 0.0049371354 -127.23156 0 847700 -127.23156 -127.23156 -1.215319e-05 -2.6513237e-05 -3.1385226e-06 -6.8078114e-06 -127.23156 0 847800 -127.23156 -127.23156 4.1891518e-08 2.7408937e-07 -1.8144884e-07 3.3034021e-08 -127.23156 0 847900 -127.23156 -127.23156 1.6544006e-10 4.0953634e-10 -7.5969637e-10 8.4648022e-10 -127.23156 0 847980 -127.23156 -127.23156 -4.8872772e-10 -6.6140372e-10 -5.3769669e-10 -2.6708276e-10 -127.23156 0 Loop time of 2.86637 on 1 procs for 869 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 = -127.228752926 -127.23156182 -127.23156182 Force two-norm initial, final = 0.782625 4.37236e-12 Force max component initial, final = 0.762122 1.36752e-12 Final line search alpha, max atom move = 1 1.36752e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1922 | 2.1922 | 2.1922 | 0.0 | 76.48 Neigh | 0.21035 | 0.21035 | 0.21035 | 0.0 | 7.34 Comm | 0.12236 | 0.12236 | 0.12236 | 0.0 | 4.27 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.02 Modify | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.06 Other | | 0.3392 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51618 ave 51618 max 51618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51618 Ave neighs/atom = 444.983 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 : 847980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847980 -127.19886 -127.19886 84.646091 -27.21072 2.3722749 278.77672 -127.19886 0 848000 -127.20027 -127.20027 -51.082638 -56.462258 -4.6087413 -92.176916 -127.20027 0 848100 -127.2005 -127.2005 0.70755058 0.68856462 -0.25051475 1.6846019 -127.2005 0 848200 -127.2005 -127.2005 0.58138488 1.1777483 0.50527065 0.061135698 -127.2005 0 848300 -127.2005 -127.2005 -0.16067493 -0.19949172 -0.052169284 -0.23036379 -127.2005 0 848400 -127.2005 -127.2005 0.019198748 0.023601997 0.011388928 0.022605319 -127.2005 0 848500 -127.2005 -127.2005 -0.0023404466 0.013654646 -0.0011718001 -0.019504185 -127.2005 0 848600 -127.2005 -127.2005 0.00067948354 0.0013157738 0.00085742122 -0.00013474441 -127.2005 0 848700 -127.2005 -127.2005 -0.00047025415 -0.00044395176 -0.00047567122 -0.00049113947 -127.2005 0 848800 -127.2005 -127.2005 -1.0974135e-07 -1.2916138e-07 -1.2640287e-07 -7.36598e-08 -127.2005 0 848857 -127.2005 -127.2005 3.7417601e-09 6.4951974e-09 2.5314185e-09 2.1986643e-09 -127.2005 0 Loop time of 2.68029 on 1 procs for 877 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 = -127.198863771 -127.200500948 -127.200500948 Force two-norm initial, final = 0.591918 1.60425e-11 Force max component initial, final = 0.575622 1.34149e-11 Final line search alpha, max atom move = 1 1.34149e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0982 | 2.0982 | 2.0982 | 0.0 | 78.28 Neigh | 0.16624 | 0.16624 | 0.16624 | 0.0 | 6.20 Comm | 0.18511 | 0.18511 | 0.18511 | 0.0 | 6.91 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.02 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.06 Other | | 0.2288 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51497 ave 51497 max 51497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51497 Ave neighs/atom = 443.94 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 : 848857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848857 -127.17797 -127.17797 59.477483 -18.166364 1.0037858 195.59503 -127.17797 0 848900 -127.17875 -127.17875 -13.673391 -16.535902 -36.485549 12.001278 -127.17875 0 849000 -127.17878 -127.17878 0.59165169 -0.31576561 1.7720336 0.31868709 -127.17878 0 849100 -127.17878 -127.17878 0.1471565 -0.092867332 0.39199072 0.14234611 -127.17878 0 849200 -127.17878 -127.17878 -0.34211191 -0.54260963 -0.0059182477 -0.47780786 -127.17878 0 849300 -127.17878 -127.17878 -0.015894797 -0.0079248186 -0.016893598 -0.022865974 -127.17878 0 849400 -127.17878 -127.17878 -0.0004973016 0.00093869729 -0.0012327217 -0.0011978804 -127.17878 0 849500 -127.17878 -127.17878 2.287567e-07 2.2078447e-05 -1.3539007e-05 -7.8531696e-06 -127.17878 0 849600 -127.17878 -127.17878 6.9591465e-08 -2.7340141e-07 7.7728849e-08 4.0444696e-07 -127.17878 0 849700 -127.17878 -127.17878 2.8546559e-08 -2.4938003e-09 -1.6445568e-08 1.0457905e-07 -127.17878 0 849800 -127.17878 -127.17878 6.9557468e-09 1.1748e-08 -5.6044262e-09 1.4723667e-08 -127.17878 0 849853 -127.17878 -127.17878 -1.2379225e-09 -1.2454694e-09 -1.8286396e-09 -6.3965861e-10 -127.17878 0 Loop time of 1.91555 on 1 procs for 996 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 = -127.177971845 -127.178783583 -127.178783583 Force two-norm initial, final = 0.414992 5.20893e-12 Force max component initial, final = 0.403963 3.77728e-12 Final line search alpha, max atom move = 1 3.77728e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.522 | 1.522 | 1.522 | 0.0 | 79.45 Neigh | 0.099476 | 0.099476 | 0.099476 | 0.0 | 5.19 Comm | 0.0842 | 0.0842 | 0.0842 | 0.0 | 4.40 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.03 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.07 Other | | 0.208 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51465 ave 51465 max 51465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51465 Ave neighs/atom = 443.664 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 : 849853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849853 -127.16581 -127.16581 33.51413 -11.785167 0.48466042 111.8429 -127.16581 0 849900 -127.16608 -127.16608 -0.3446437 3.7325652 -2.5139587 -2.2525376 -127.16608 0 850000 -127.16609 -127.16609 -0.4642606 -0.53117752 -0.54609356 -0.31551074 -127.16609 0 850100 -127.16609 -127.16609 -0.070855732 -0.27587039 0.067559303 -0.0042561074 -127.16609 0 850200 -127.16609 -127.16609 0.025880065 -0.062697553 0.20635911 -0.066021366 -127.16609 0 850214 -127.16609 -127.16609 0.016474695 -0.012246237 0.03437437 0.027295953 -127.16609 0 Loop time of 0.760647 on 1 procs for 361 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 = -127.165812671 -127.166089657 -127.166089657 Force two-norm initial, final = 0.237707 0.000124869 Force max component initial, final = 0.23103 7.10122e-05 Final line search alpha, max atom move = 1 7.10122e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6066 | 0.6066 | 0.6066 | 0.0 | 79.75 Neigh | 0.044412 | 0.044412 | 0.044412 | 0.0 | 5.84 Comm | 0.04691 | 0.04691 | 0.04691 | 0.0 | 6.17 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.07 Other | | 0.06198 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 850214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850214 -127.16223 -127.16223 12.55204 1.6323677 0.21175961 35.811994 -127.16223 0 850300 -127.16226 -127.16226 -2.1683715 -1.966747 -2.0690264 -2.4693411 -127.16226 0 850400 -127.16226 -127.16226 -0.046510289 -0.095548495 -0.025128237 -0.018854134 -127.16226 0 850500 -127.16226 -127.16226 0.011569886 0.027529936 -0.003963217 0.011142939 -127.16226 0 850600 -127.16226 -127.16226 0.0010394052 0.00058941961 0.00067334823 0.0018554476 -127.16226 0 850700 -127.16226 -127.16226 1.0430714e-06 2.096086e-06 -1.2944297e-07 1.1625711e-06 -127.16226 0 850800 -127.16226 -127.16226 2.7233061e-09 4.723538e-08 -3.2941492e-08 -6.1239702e-09 -127.16226 0 850819 -127.16226 -127.16226 -8.9269102e-09 7.5643101e-09 -1.800243e-09 -3.2544798e-08 -127.16226 0 Loop time of 1.4657 on 1 procs for 605 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.16222818 -127.162255529 -127.162255529 Force two-norm initial, final = 0.0756443 7.02486e-11 Force max component initial, final = 0.0739829 6.72336e-11 Final line search alpha, max atom move = 1 6.72336e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2246 | 1.2246 | 1.2246 | 0.0 | 83.55 Neigh | 0.014973 | 0.014973 | 0.014973 | 0.0 | 1.02 Comm | 0.069046 | 0.069046 | 0.069046 | 0.0 | 4.71 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.07 Other | | 0.1558 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 850819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850819 -127.16714 -127.16714 -11.681805 4.7590145 0.77545165 -40.579881 -127.16714 0 850900 -127.16718 -127.16718 0.39638435 1.2263396 -0.087465861 0.050279263 -127.16718 0 851000 -127.16718 -127.16718 0.19194288 -0.22201082 0.3173315 0.48050797 -127.16718 0 851100 -127.16718 -127.16718 -0.31532059 -0.074260435 -0.21353877 -0.65816256 -127.16718 0 851200 -127.16718 -127.16718 -0.013361814 0.03921104 -0.0057047981 -0.073591684 -127.16718 0 851300 -127.16718 -127.16718 -0.0048947464 -0.037405695 -0.021666399 0.044387855 -127.16718 0 851400 -127.16718 -127.16718 -0.0012908624 0.0017052589 -0.0016904181 -0.003887428 -127.16718 0 851482 -127.16718 -127.16718 -0.00010565164 0.00013196695 6.7108321e-05 -0.0005160302 -127.16718 0 Loop time of 1.13023 on 1 procs for 663 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 = -127.167138597 -127.167177811 -127.167177811 Force two-norm initial, final = 0.0864935 3.34192e-06 Force max component initial, final = 0.0838357 1.06609e-06 Final line search alpha, max atom move = 1 1.06609e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94726 | 0.94726 | 0.94726 | 0.0 | 83.81 Neigh | 0.02356 | 0.02356 | 0.02356 | 0.0 | 2.08 Comm | 0.03967 | 0.03967 | 0.03967 | 0.0 | 3.51 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.08 Other | | 0.1186 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 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 : 851482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851482 -127.18059 -127.18059 -36.374661 10.428199 -1.3938707 -118.15831 -127.18059 0 851500 -127.18086 -127.18086 -3.2324215 -16.473009 9.4107491 -2.6350046 -127.18086 0 851600 -127.1809 -127.1809 0.593378 3.7176685 -1.7768937 -0.16064076 -127.1809 0 851700 -127.1809 -127.1809 -0.27776609 0.17785263 -0.64855673 -0.36259416 -127.1809 0 851800 -127.1809 -127.1809 0.1184337 0.3337869 -0.039679794 0.061194003 -127.1809 0 851900 -127.1809 -127.1809 0.00084651161 0.00061672568 0.0009661252 0.00095668396 -127.1809 0 852000 -127.1809 -127.1809 -2.0193221e-05 3.6366207e-05 -5.6239287e-05 -4.0706583e-05 -127.1809 0 852100 -127.1809 -127.1809 2.2153041e-06 -4.1872173e-06 8.809361e-06 2.0237686e-06 -127.1809 0 852200 -127.1809 -127.1809 -3.2956545e-08 -3.0701383e-07 2.3197345e-07 -2.3829261e-08 -127.1809 0 852300 -127.1809 -127.1809 -8.0023018e-09 -1.1721498e-09 -1.5827874e-08 -7.0068813e-09 -127.1809 0 852316 -127.1809 -127.1809 -1.0604353e-09 -1.6504089e-09 -9.5469387e-10 -5.7620305e-10 -127.1809 0 Loop time of 1.95044 on 1 procs for 834 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 = -127.180585337 -127.180901988 -127.180901988 Force two-norm initial, final = 0.250576 6.03878e-12 Force max component initial, final = 0.244099 3.40913e-12 Final line search alpha, max atom move = 1 3.40913e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4985 | 1.4985 | 1.4985 | 0.0 | 76.83 Neigh | 0.11881 | 0.11881 | 0.11881 | 0.0 | 6.09 Comm | 0.076747 | 0.076747 | 0.076747 | 0.0 | 3.93 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.02 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.07 Other | | 0.2546 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 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 : 852316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852316 -127.20278 -127.20278 -59.807321 14.833044 -2.1528824 -192.10213 -127.20278 0 852400 -127.20362 -127.20362 0.34131782 11.690642 -1.3988592 -9.2678296 -127.20362 0 852500 -127.20363 -127.20363 -0.30021291 0.12189546 0.41555062 -1.4380848 -127.20363 0 852600 -127.20363 -127.20363 -0.076142171 -0.082604274 -0.33782817 0.19200593 -127.20363 0 852700 -127.20363 -127.20363 -8.0282259e-05 -0.089528399 0.024294684 0.064992868 -127.20363 0 852800 -127.20363 -127.20363 -0.12539862 -0.17192728 -0.049990936 -0.15427765 -127.20363 0 852900 -127.20363 -127.20363 -0.0020856056 0.045783306 -0.011167176 -0.040872947 -127.20363 0 853000 -127.20363 -127.20363 0.00089036876 -0.012436714 0.0011752571 0.013932563 -127.20363 0 853100 -127.20363 -127.20363 -0.00013942165 -0.00043430864 0.00040612934 -0.00039008565 -127.20363 0 853194 -127.20363 -127.20363 4.544055e-06 2.8583381e-05 -4.841191e-07 -1.4467097e-05 -127.20363 0 Loop time of 1.5828 on 1 procs for 878 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 = -127.202776164 -127.20363169 -127.20363169 Force two-norm initial, final = 0.407041 7.66471e-08 Force max component initial, final = 0.396814 5.90315e-08 Final line search alpha, max atom move = 1 5.90315e-08 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.269 | 1.269 | 1.269 | 0.0 | 80.17 Neigh | 0.079301 | 0.079301 | 0.079301 | 0.0 | 5.01 Comm | 0.064956 | 0.064956 | 0.064956 | 0.0 | 4.10 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.03 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.08 Other | | 0.1679 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51516 ave 51516 max 51516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51516 Ave neighs/atom = 444.103 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 : 853194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853194 -127.23408 -127.23408 -79.719873 23.784497 -1.080264 -261.86385 -127.23408 0 853200 -127.23518 -127.23518 -8.1160026 -1.1014856 -24.914003 1.6674803 -127.23518 0 853300 -127.23571 -127.23571 -6.9816646 -20.937051 -6.7222935 6.714351 -127.23571 0 853400 -127.23573 -127.23573 -0.05758726 0.052768163 -0.21695686 -0.0085730863 -127.23573 0 853500 -127.23573 -127.23573 -1.1262366 0.017533111 -1.6281245 -1.7681185 -127.23573 0 853600 -127.23573 -127.23573 -0.011687619 -0.01782684 -0.0065589862 -0.010677031 -127.23573 0 853700 -127.23573 -127.23573 -5.0199841e-06 -0.00025175404 -7.2206383e-05 0.00030890047 -127.23573 0 853775 -127.23573 -127.23573 -2.5396335e-06 -1.608406e-06 -4.4725166e-06 -1.5379781e-06 -127.23573 0 Loop time of 1.88634 on 1 procs for 581 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 = -127.234083498 -127.235726345 -127.235726345 Force two-norm initial, final = 0.555671 1.81117e-08 Force max component initial, final = 0.540817 9.23485e-09 Final line search alpha, max atom move = 1 9.23485e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4396 | 1.4396 | 1.4396 | 0.0 | 76.32 Neigh | 0.16436 | 0.16436 | 0.16436 | 0.0 | 8.71 Comm | 0.063499 | 0.063499 | 0.063499 | 0.0 | 3.37 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.02 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.06 Other | | 0.2175 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51607 ave 51607 max 51607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51607 Ave neighs/atom = 444.888 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 : 853775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853775 -127.27496 -127.27496 -104.7386 24.555166 -3.5410338 -335.22993 -127.27496 0 853800 -127.27738 -127.27738 6.7155228 29.579905 24.867835 -34.301172 -127.27738 0 853900 -127.27767 -127.27767 5.8625958 -8.2289015 8.871201 16.945488 -127.27767 0 854000 -127.27768 -127.27768 -1.17984 -0.11918823 -1.9421162 -1.4782156 -127.27768 0 854100 -127.27768 -127.27768 0.31679809 0.31427467 0.10721431 0.5289053 -127.27768 0 854200 -127.27768 -127.27768 -0.1951059 -0.1169123 -0.27915516 -0.18925024 -127.27768 0 854300 -127.27768 -127.27768 0.00014764129 1.6095286e-05 8.8760461e-05 0.00033806812 -127.27768 0 854400 -127.27768 -127.27768 4.806864e-06 1.4536683e-05 -3.5783222e-05 3.566713e-05 -127.27768 0 854500 -127.27768 -127.27768 -4.7730429e-08 5.8202989e-07 2.3187615e-07 -9.5709734e-07 -127.27768 0 854600 -127.27768 -127.27768 8.7992948e-09 -1.4999231e-10 -1.6176536e-08 4.2724413e-08 -127.27768 0 854658 -127.27768 -127.27768 2.0713514e-09 1.6933339e-09 4.3830993e-09 1.3762106e-10 -127.27768 0 Loop time of 2.88159 on 1 procs for 883 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 = -127.274956313 -127.277682322 -127.277682322 Force two-norm initial, final = 0.710236 1.91984e-11 Force max component initial, final = 0.692166 9.04741e-12 Final line search alpha, max atom move = 1 9.04741e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2147 | 2.2147 | 2.2147 | 0.0 | 76.86 Neigh | 0.25054 | 0.25054 | 0.25054 | 0.0 | 8.69 Comm | 0.12049 | 0.12049 | 0.12049 | 0.0 | 4.18 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.01 Modify | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.05 Other | | 0.294 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51617 ave 51617 max 51617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51617 Ave neighs/atom = 444.974 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854658 -127.32588 -127.32588 -129.33416 25.34477 -5.552216 -407.79503 -127.32588 0 854700 -127.32971 -127.32971 -0.39333688 -2.0407894 6.0690253 -5.2082465 -127.32971 0 854800 -127.32996 -127.32996 2.3951799 -0.028444201 4.5664033 2.6475806 -127.32996 0 854900 -127.32998 -127.32998 0.12527042 0.10905461 0.16747096 0.099285697 -127.32998 0 855000 -127.32998 -127.32998 -0.15164345 -0.36400668 -0.23512912 0.14420546 -127.32998 0 855100 -127.32998 -127.32998 0.05653935 -0.081655365 0.18892728 0.062346129 -127.32998 0 855200 -127.32998 -127.32998 0.05006661 0.10766829 -0.033272555 0.075804097 -127.32998 0 855300 -127.32998 -127.32998 0.045596113 0.093871906 0.041940055 0.00097637795 -127.32998 0 855400 -127.32998 -127.32998 0.00015220584 0.00041351315 0.0011460811 -0.0011029768 -127.32998 0 855500 -127.32998 -127.32998 1.8782622e-06 2.2218019e-05 -8.5633171e-06 -8.0199158e-06 -127.32998 0 855600 -127.32998 -127.32998 2.2132901e-07 9.2858777e-08 2.3371982e-06 -1.7660699e-06 -127.32998 0 855700 -127.32998 -127.32998 1.1335105e-08 3.3296576e-08 2.8727397e-09 -2.1640012e-09 -127.32998 0 855727 -127.32998 -127.32998 -9.9172505e-10 -1.0656855e-10 -1.3656873e-09 -1.5029193e-09 -127.32998 0 Loop time of 2.95702 on 1 procs for 1069 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 = -127.325882544 -127.329977655 -127.329977655 Force two-norm initial, final = 0.863229 5.09253e-12 Force max component initial, final = 0.841725 3.10215e-12 Final line search alpha, max atom move = 1 3.10215e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2985 | 2.2985 | 2.2985 | 0.0 | 77.73 Neigh | 0.18772 | 0.18772 | 0.18772 | 0.0 | 6.35 Comm | 0.14244 | 0.14244 | 0.14244 | 0.0 | 4.82 Output | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.02 Modify | 0.0016387 | 0.0016387 | 0.0016387 | 0.0 | 0.06 Other | | 0.326 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51675 ave 51675 max 51675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51675 Ave neighs/atom = 445.474 Neighbor list builds = 190 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855727 -127.38741 -127.38741 -151.45163 24.399624 -3.1155861 -475.63892 -127.38741 0 855800 -127.39294 -127.39294 -15.285612 -3.3689443 -41.237589 -1.2503021 -127.39294 0 855900 -127.39312 -127.39312 -0.66552797 -0.030642881 -0.7353353 -1.2306057 -127.39312 0 856000 -127.39312 -127.39312 -0.13880294 -0.4321901 -0.29447898 0.31026025 -127.39312 0 856100 -127.39312 -127.39312 -0.51983621 -0.21479231 -0.66996549 -0.67475084 -127.39312 0 856200 -127.39312 -127.39312 -0.031664485 -0.063260834 -0.018306413 -0.013426208 -127.39312 0 856300 -127.39312 -127.39312 -0.0081286129 -0.0046551558 0.0019915764 -0.021722259 -127.39312 0 856400 -127.39312 -127.39312 -0.00082986655 0.0019024855 -0.0043311975 -6.0887574e-05 -127.39312 0 856500 -127.39312 -127.39312 -1.2938664e-05 -1.1923523e-05 -1.3586936e-05 -1.3305533e-05 -127.39312 0 856600 -127.39312 -127.39312 5.1437035e-08 5.5546583e-08 8.7161628e-08 1.1602895e-08 -127.39312 0 856663 -127.39312 -127.39312 2.6640565e-09 4.0903314e-09 7.4995534e-10 3.1518828e-09 -127.39312 0 Loop time of 2.30379 on 1 procs for 936 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 = -127.387410481 -127.393119144 -127.393119144 Force two-norm initial, final = 1.00629 1.09823e-11 Force max component initial, final = 0.981375 8.43519e-12 Final line search alpha, max atom move = 1 8.43519e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7098 | 1.7098 | 1.7098 | 0.0 | 74.22 Neigh | 0.23051 | 0.23051 | 0.23051 | 0.0 | 10.01 Comm | 0.096626 | 0.096626 | 0.096626 | 0.0 | 4.19 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.02 Modify | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.07 Other | | 0.2648 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51731 ave 51731 max 51731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51731 Ave neighs/atom = 445.957 Neighbor list builds = 154 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856663 -127.45989 -127.45989 -172.59518 21.862169 -0.12460482 -539.52311 -127.45989 0 856700 -127.46688 -127.46688 9.5003998 131.58651 -55.89748 -47.187834 -127.46688 0 856800 -127.4674 -127.4674 -0.45810469 0.13109705 -2.6123503 1.1069392 -127.4674 0 856900 -127.46742 -127.46742 0.12223523 0.13303232 0.63497822 -0.40130486 -127.46742 0 857000 -127.46742 -127.46742 0.035933078 -0.27324606 0.18003434 0.20101096 -127.46742 0 857100 -127.46742 -127.46742 0.026559105 -0.079108451 0.0033388451 0.15544692 -127.46742 0 857200 -127.46742 -127.46742 -0.19912173 -0.21157342 0.14647732 -0.5322691 -127.46742 0 857300 -127.46742 -127.46742 0.048352034 0.021230599 0.040104181 0.083721321 -127.46742 0 857400 -127.46742 -127.46742 0.0059092223 0.026286447 -0.0021372373 -0.0064215432 -127.46742 0 857500 -127.46742 -127.46742 0.0011164704 -0.0084158976 0.0043918681 0.0073734407 -127.46742 0 857600 -127.46742 -127.46742 -0.004592612 -0.0019071231 -0.0059113734 -0.0059593394 -127.46742 0 857700 -127.46742 -127.46742 0.00063508524 -0.0013484359 0.0023714534 0.00088223828 -127.46742 0 857800 -127.46742 -127.46742 -2.5399327e-08 -2.056137e-06 1.3904019e-06 5.8953713e-07 -127.46742 0 857900 -127.46742 -127.46742 -4.5291125e-10 -3.5491258e-09 3.8215454e-09 -1.6311534e-09 -127.46742 0 857937 -127.46742 -127.46742 -4.2209359e-08 -9.6880291e-08 -6.1567187e-08 3.1819402e-08 -127.46742 0 Loop time of 2.97653 on 1 procs for 1274 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 = -127.459892068 -127.467423977 -127.467423977 Force two-norm initial, final = 1.14103 2.46704e-10 Force max component initial, final = 1.11268 1.99683e-10 Final line search alpha, max atom move = 1 1.99683e-10 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3976 | 2.3976 | 2.3976 | 0.0 | 80.55 Neigh | 0.14841 | 0.14841 | 0.14841 | 0.0 | 4.99 Comm | 0.13463 | 0.13463 | 0.13463 | 0.0 | 4.52 Output | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.03 Modify | 0.0021591 | 0.0021591 | 0.0021591 | 0.0 | 0.07 Other | | 0.293 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 Neighbor list builds = 128 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 : 857937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857937 -127.54337 -127.54337 -197.4159 9.191778 -0.17378938 -601.2657 -127.54337 0 858000 -127.55253 -127.55253 -35.756953 -17.623553 -3.8068545 -85.840451 -127.55253 0 858100 -127.55287 -127.55287 -0.42330019 -13.300357 0.13143885 11.899018 -127.55287 0 858200 -127.55288 -127.55288 -0.0373466 0.27488154 -1.577343 1.1904217 -127.55288 0 858300 -127.55288 -127.55288 0.08983555 0.1134073 0.033298636 0.12280072 -127.55288 0 858400 -127.55288 -127.55288 -2.0730994e-05 -0.00026137324 -3.5329511e-05 0.00023450977 -127.55288 0 858500 -127.55288 -127.55288 -3.0948283e-06 -6.4586902e-06 -2.3992396e-06 -4.2655516e-07 -127.55288 0 858600 -127.55288 -127.55288 9.734974e-08 1.2095189e-07 1.6190967e-07 9.1876663e-09 -127.55288 0 858700 -127.55288 -127.55288 -6.5113209e-09 -8.1300888e-09 -4.963324e-09 -6.44055e-09 -127.55288 0 858717 -127.55288 -127.55288 9.9681654e-10 1.052793e-09 1.576887e-09 3.607696e-10 -127.55288 0 Loop time of 2.2527 on 1 procs for 780 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.543371968 -127.552879894 -127.552879894 Force two-norm initial, final = 1.27053 4.41916e-12 Force max component initial, final = 1.23937 3.24874e-12 Final line search alpha, max atom move = 1 3.24874e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.643 | 1.643 | 1.643 | 0.0 | 72.94 Neigh | 0.17713 | 0.17713 | 0.17713 | 0.0 | 7.86 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 4.94 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.02 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.06 Other | | 0.3195 | | | 14.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858717 -127.63693 -127.63693 -211.90457 -2.7073717 7.8961484 -640.9025 -127.63693 0 858800 -127.64784 -127.64784 -57.886599 -27.905585 -29.359569 -116.39464 -127.64784 0 858900 -127.64813 -127.64813 -0.4767297 -0.53573587 0.31433558 -1.2087888 -127.64813 0 859000 -127.64813 -127.64813 -0.21938164 0.14625984 -0.33072233 -0.47368243 -127.64813 0 859100 -127.64814 -127.64814 0.22472126 0.21008977 -0.06315396 0.52722797 -127.64814 0 859200 -127.64814 -127.64814 -0.00025581687 0.0058751434 -0.0050080111 -0.0016345829 -127.64814 0 859300 -127.64814 -127.64814 3.6858705e-05 1.0204159e-05 -3.9995483e-05 0.00014036744 -127.64814 0 859400 -127.64814 -127.64814 6.6538554e-07 8.1253844e-07 7.5462512e-07 4.2899306e-07 -127.64814 0 859472 -127.64814 -127.64814 -9.153037e-08 -9.2853117e-08 -9.08207e-08 -9.0917293e-08 -127.64814 0 Loop time of 1.78989 on 1 procs for 755 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 = -127.636933441 -127.648137189 -127.648137189 Force two-norm initial, final = 1.355 4.34813e-10 Force max component initial, final = 1.32032 1.91149e-10 Final line search alpha, max atom move = 1 1.91149e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2468 | 1.2468 | 1.2468 | 0.0 | 69.66 Neigh | 0.18876 | 0.18876 | 0.18876 | 0.0 | 10.55 Comm | 0.10489 | 0.10489 | 0.10489 | 0.0 | 5.86 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.03 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.06 Other | | 0.2478 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51787 ave 51787 max 51787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51787 Ave neighs/atom = 446.44 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859472 -127.7379 -127.7379 -228.35189 -24.682856 11.762582 -672.1354 -127.7379 0 859500 -127.74932 -127.74932 9.0664813 11.77837 6.4189093 9.0021647 -127.74932 0 859600 -127.75024 -127.75024 -5.6674285 -6.3263276 -3.7666547 -6.9093034 -127.75024 0 859700 -127.75026 -127.75026 -1.8170298 -2.3540804 -1.3765532 -1.7204559 -127.75026 0 859800 -127.75026 -127.75026 -0.061551342 -0.60313955 -0.68220208 1.1006876 -127.75026 0 859900 -127.75026 -127.75026 0.029559013 0.13696706 0.28999197 -0.33828199 -127.75026 0 860000 -127.75026 -127.75026 0.0027363527 0.028494945 -0.039122295 0.018836407 -127.75026 0 860100 -127.75026 -127.75026 -3.4457528e-05 -0.00043794325 -1.897409e-05 0.00035354476 -127.75026 0 860143 -127.75026 -127.75026 0.0019252611 0.0022124157 0.00090878126 0.0026545863 -127.75026 0 Loop time of 1.64768 on 1 procs for 671 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 = -127.737900102 -127.750261831 -127.750261831 Force two-norm initial, final = 1.42151 7.39893e-06 Force max component initial, final = 1.38382 5.46576e-06 Final line search alpha, max atom move = 1 5.46576e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2746 | 1.2746 | 1.2746 | 0.0 | 77.36 Neigh | 0.11094 | 0.11094 | 0.11094 | 0.0 | 6.73 Comm | 0.09503 | 0.09503 | 0.09503 | 0.0 | 5.77 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.06 Other | | 0.1657 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51803 ave 51803 max 51803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51803 Ave neighs/atom = 446.578 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 : 860143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860143 -127.84121 -127.84121 -224.82033 -49.776588 28.38783 -653.07223 -127.84121 0 860200 -127.85249 -127.85249 17.099452 37.912513 -2.8658311 16.251674 -127.85249 0 860300 -127.85323 -127.85323 -1.4561366 -2.0348802 -2.0923865 -0.24114307 -127.85323 0 860400 -127.85325 -127.85325 -0.20205821 -0.26795878 -0.19251046 -0.1457054 -127.85325 0 860500 -127.85325 -127.85325 0.00069908664 0.26545904 -0.012070197 -0.25129158 -127.85325 0 860600 -127.85325 -127.85325 0.010020979 -8.0914903e-05 0.027661278 0.0024825748 -127.85325 0 860700 -127.85325 -127.85325 0.03275979 0.03434047 0.018722753 0.045216148 -127.85325 0 860800 -127.85325 -127.85325 0.024599747 0.02560431 0.034300014 0.013894918 -127.85325 0 860900 -127.85325 -127.85325 0.023933756 0.029151952 0.059871028 -0.01722171 -127.85325 0 861000 -127.85325 -127.85325 3.1717637e-05 4.7555948e-05 0.00016932717 -0.00012173021 -127.85325 0 861100 -127.85325 -127.85325 -2.0456717e-07 6.649643e-07 -2.146021e-09 -1.2765198e-06 -127.85325 0 861200 -127.85325 -127.85325 -1.1974832e-09 -6.1276884e-09 -2.3893942e-09 4.924633e-09 -127.85325 0 861262 -127.85325 -127.85325 -7.0294669e-09 -8.2990128e-09 -1.0271932e-08 -2.5174561e-09 -127.85325 0 Loop time of 2.67599 on 1 procs for 1119 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 = -127.84120582 -127.85324861 -127.85324861 Force two-norm initial, final = 1.38617 2.90962e-11 Force max component initial, final = 1.34374 2.11232e-11 Final line search alpha, max atom move = 1 2.11232e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0989 | 2.0989 | 2.0989 | 0.0 | 78.44 Neigh | 0.17502 | 0.17502 | 0.17502 | 0.0 | 6.54 Comm | 0.11719 | 0.11719 | 0.11719 | 0.0 | 4.38 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.02 Modify | 0.0022249 | 0.0022249 | 0.0022249 | 0.0 | 0.08 Other | | 0.2821 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51802 ave 51802 max 51802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51802 Ave neighs/atom = 446.569 Neighbor list builds = 152 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 : 861262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861262 -127.93774 -127.93774 -210.0519 -83.432338 48.067844 -594.7912 -127.93774 0 861300 -127.94694 -127.94694 47.954169 40.114049 55.760943 47.987514 -127.94694 0 861400 -127.94764 -127.94764 3.3330936 4.1243359 1.9900963 3.8848487 -127.94764 0 861500 -127.94766 -127.94766 0.02615394 0.2210229 -0.062025 -0.080536085 -127.94766 0 861600 -127.94766 -127.94766 -0.83513173 -0.49976003 -0.75059997 -1.2550352 -127.94766 0 861700 -127.94766 -127.94766 -0.0440571 0.0065963461 -0.022274709 -0.11649294 -127.94766 0 861800 -127.94766 -127.94766 0.010546446 0.01355002 0.006082935 0.012006381 -127.94766 0 861900 -127.94766 -127.94766 3.7892042e-05 4.5666446e-05 3.5951795e-05 3.2057886e-05 -127.94766 0 862000 -127.94766 -127.94766 -5.4627741e-06 -5.3027391e-06 -6.4969802e-06 -4.5886032e-06 -127.94766 0 862100 -127.94766 -127.94766 -2.5097779e-08 -4.2048153e-08 -9.3565391e-09 -2.3888644e-08 -127.94766 0 862200 -127.94766 -127.94766 4.2998959e-09 3.1773507e-09 5.0892329e-09 4.633104e-09 -127.94766 0 862300 -127.94766 -127.94766 -1.8734516e-09 -3.2544037e-10 -2.9369343e-09 -2.3579801e-09 -127.94766 0 862312 -127.94766 -127.94766 5.6249474e-10 1.0974588e-10 1.1823411e-09 3.9539727e-10 -127.94766 0 Loop time of 2.63374 on 1 procs for 1050 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 = -127.937743138 -127.947660719 -127.947660719 Force two-norm initial, final = 1.27309 2.89053e-12 Force max component initial, final = 1.22311 2.42997e-12 Final line search alpha, max atom move = 1 2.42997e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0396 | 2.0396 | 2.0396 | 0.0 | 77.44 Neigh | 0.16534 | 0.16534 | 0.16534 | 0.0 | 6.28 Comm | 0.1583 | 0.1583 | 0.1583 | 0.0 | 6.01 Output | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.02 Modify | 0.0018787 | 0.0018787 | 0.0018787 | 0.0 | 0.07 Other | | 0.268 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862312 -128.01541 -128.01541 -164.75306 -115.05312 78.384415 -457.59046 -128.01541 0 862400 -128.02125 -128.02125 8.2345151 20.274563 0.78965003 3.6393321 -128.02125 0 862500 -128.02138 -128.02138 0.4244328 0.34766091 0.82667468 0.09896281 -128.02138 0 862600 -128.02138 -128.02138 -0.41930287 -0.53154198 -0.98150012 0.25513348 -128.02138 0 862700 -128.02138 -128.02138 -0.016916167 -0.056007767 0.19240719 -0.18714792 -128.02138 0 862800 -128.02138 -128.02138 0.0029912324 -0.0023457385 0.045355664 -0.034036229 -128.02138 0 862821 -128.02138 -128.02138 0.0090607943 0.0073196923 0.013929411 0.0059332795 -128.02138 0 Loop time of 2.08791 on 1 procs for 509 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 = -128.015407463 -128.021382466 -128.021382466 Force two-norm initial, final = 1.00985 3.82382e-05 Force max component initial, final = 0.940493 2.86148e-05 Final line search alpha, max atom move = 1 2.86148e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4356 | 1.4356 | 1.4356 | 0.0 | 68.76 Neigh | 0.31529 | 0.31529 | 0.31529 | 0.0 | 15.10 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 5.34 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.05 Other | | 0.2242 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 143 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 : 862821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862821 -128.06189 -128.06189 -105.03156 -150.35619 111.67045 -276.40894 -128.06189 0 862900 -128.06392 -128.06392 -8.4604185 -12.593199 -8.9672499 -3.8208061 -128.06392 0 863000 -128.06395 -128.06395 0.02885647 0.087960668 0.29128372 -0.29267497 -128.06395 0 863100 -128.06395 -128.06395 0.17064194 0.21980882 0.28268771 0.0094293031 -128.06395 0 863200 -128.06395 -128.06395 0.11560865 0.22307672 -0.0043086695 0.12805789 -128.06395 0 863300 -128.06395 -128.06395 -0.0085494266 0.0098170228 -0.021008278 -0.014457025 -128.06395 0 863400 -128.06395 -128.06395 4.4869554e-05 0.00014742418 0.00016802552 -0.00018084103 -128.06395 0 863500 -128.06395 -128.06395 5.5960422e-05 9.8427515e-05 4.5365508e-05 2.4088243e-05 -128.06395 0 863600 -128.06395 -128.06395 -1.0206509e-08 7.9949388e-09 -1.0117927e-08 -2.8496541e-08 -128.06395 0 863620 -128.06395 -128.06395 -2.4545474e-09 -1.361882e-09 -4.3721288e-09 -1.6296315e-09 -128.06395 0 Loop time of 2.30534 on 1 procs for 799 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 = -128.061894498 -128.063948248 -128.063948248 Force two-norm initial, final = 0.699444 1.2744e-11 Force max component initial, final = 0.567891 8.97883e-12 Final line search alpha, max atom move = 1 8.97883e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8539 | 1.8539 | 1.8539 | 0.0 | 80.42 Neigh | 0.14528 | 0.14528 | 0.14528 | 0.0 | 6.30 Comm | 0.06988 | 0.06988 | 0.06988 | 0.0 | 3.03 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.02 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.06 Other | | 0.2345 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 863620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863620 -128.0717 -128.0717 -21.968588 -155.1028 140.70502 -51.507982 -128.0717 0 863700 -128.07183 -128.07183 -1.444486 -1.2364361 -0.32185344 -2.7751684 -128.07183 0 863800 -128.07183 -128.07183 -0.15459865 -0.55588009 0.2733588 -0.18127467 -128.07183 0 863900 -128.07183 -128.07183 0.11037759 0.10949338 -0.36585414 0.58749352 -128.07183 0 864000 -128.07183 -128.07183 0.019746701 0.026303827 0.046854545 -0.013918268 -128.07183 0 864100 -128.07183 -128.07183 0.0060345082 0.010181754 0.001174081 0.00674769 -128.07183 0 864200 -128.07183 -128.07183 5.0311255e-05 -0.00016328014 0.00013814149 0.00017607242 -128.07183 0 864300 -128.07183 -128.07183 2.6526711e-05 3.843839e-05 3.9208996e-05 1.9327469e-06 -128.07183 0 864400 -128.07183 -128.07183 4.9323468e-09 -3.338375e-09 1.7632773e-08 5.0264274e-10 -128.07183 0 864484 -128.07183 -128.07183 -1.2745339e-09 -4.3058855e-11 -1.8626083e-09 -1.9179344e-09 -128.07183 0 Loop time of 2.52173 on 1 procs for 864 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 = -128.071700219 -128.071833531 -128.071833531 Force two-norm initial, final = 0.443672 6.8281e-12 Force max component initial, final = 0.318592 3.93959e-12 Final line search alpha, max atom move = 1 3.93959e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.123 | 2.123 | 2.123 | 0.0 | 84.19 Neigh | 0.040983 | 0.040983 | 0.040983 | 0.0 | 1.63 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 4.59 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.02 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.06 Other | | 0.2399 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 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 : 864484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864484 -128.04996 -128.04996 53.995332 -149.39386 163.99761 147.38224 -128.04996 0 864500 -128.05047 -128.05047 22.139051 -5.5235744 38.183309 33.757419 -128.05047 0 864600 -128.05058 -128.05058 0.12422459 0.66761758 1.5672281 -1.8621719 -128.05058 0 864700 -128.05058 -128.05058 -0.15559288 -0.26258176 -0.10349616 -0.10070072 -128.05058 0 864800 -128.05058 -128.05058 -0.026481402 -0.037532345 -0.01184394 -0.030067922 -128.05058 0 864859 -128.05058 -128.05058 -0.00071745857 -0.00075213955 -0.0008786745 -0.00052156167 -128.05058 0 Loop time of 1.26272 on 1 procs for 375 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 = -128.049958654 -128.050576812 -128.050576812 Force two-norm initial, final = 0.552127 2.71959e-06 Force max component initial, final = 0.336847 1.80458e-06 Final line search alpha, max atom move = 1 1.80458e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98773 | 0.98773 | 0.98773 | 0.0 | 78.22 Neigh | 0.088433 | 0.088433 | 0.088433 | 0.0 | 7.00 Comm | 0.056806 | 0.056806 | 0.056806 | 0.0 | 4.50 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.03 Modify | 0.0096269 | 0.0096269 | 0.0096269 | 0.0 | 0.76 Other | | 0.1198 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 864859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864859 -128.00916 -128.00916 100.96797 -133.04399 161.52747 274.42042 -128.00916 0 864900 -128.01094 -128.01094 -4.1369817 -1.7678181 -1.8570418 -8.7860853 -128.01094 0 865000 -128.01105 -128.01105 -1.3178993 -0.087699839 -2.9854482 -0.88054996 -128.01105 0 865100 -128.01106 -128.01106 0.0094508268 -0.015812202 -0.022422688 0.06658737 -128.01106 0 865200 -128.01106 -128.01106 0.005754631 0.060699823 -0.02106781 -0.02236812 -128.01106 0 865264 -128.01106 -128.01106 0.00046106301 -0.00027912835 -0.0013731951 0.0030355125 -128.01106 0 Loop time of 1.0441 on 1 procs for 405 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 = -128.009163994 -128.011056772 -128.011056772 Force two-norm initial, final = 0.722589 9.27391e-06 Force max component initial, final = 0.563715 6.23521e-06 Final line search alpha, max atom move = 1 6.23521e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74376 | 0.74376 | 0.74376 | 0.0 | 71.23 Neigh | 0.16833 | 0.16833 | 0.16833 | 0.0 | 16.12 Comm | 0.042612 | 0.042612 | 0.042612 | 0.0 | 4.08 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.08 Other | | 0.08835 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 865264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865264 -127.96149 -127.96149 123.78228 -112.18989 148.70611 334.83062 -127.96149 0 865300 -127.96399 -127.96399 -44.388541 -46.101436 -53.133286 -33.930901 -127.96399 0 865400 -127.96414 -127.96414 0.53239516 0.72861969 0.34685985 0.52170595 -127.96414 0 865500 -127.96414 -127.96414 -0.10333101 -0.10686368 -0.098816089 -0.10431325 -127.96414 0 865600 -127.96414 -127.96414 0.00023529907 0.0026322817 -0.0065974952 0.0046711108 -127.96414 0 865700 -127.96414 -127.96414 -2.0658611e-06 6.5227895e-06 -1.1994734e-05 -7.256386e-07 -127.96414 0 865753 -127.96414 -127.96414 1.1400823e-07 4.5916162e-08 3.6081618e-08 2.6002692e-07 -127.96414 0 Loop time of 1.10794 on 1 procs for 489 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 = -127.961485999 -127.964140963 -127.964140963 Force two-norm initial, final = 0.804879 3.81683e-09 Force max component initial, final = 0.687948 7.57944e-10 Final line search alpha, max atom move = 1 7.57944e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85135 | 0.85135 | 0.85135 | 0.0 | 76.84 Neigh | 0.093271 | 0.093271 | 0.093271 | 0.0 | 8.42 Comm | 0.046492 | 0.046492 | 0.046492 | 0.0 | 4.20 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.08 Other | | 0.1157 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 865753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865753 -127.91537 -127.91537 121.11913 -94.173919 126.82838 330.70294 -127.91537 0 865800 -127.91782 -127.91782 3.6299652 3.3484523 4.1247082 3.4167352 -127.91782 0 865900 -127.91792 -127.91792 0.43803149 3.8087503 3.4278758 -5.9225317 -127.91792 0 866000 -127.91793 -127.91793 -0.16322424 -0.21280673 -0.26376027 -0.013105727 -127.91793 0 866100 -127.91793 -127.91793 0.23025706 0.12244409 0.53638359 0.031943501 -127.91793 0 866200 -127.91793 -127.91793 -8.6526674e-05 -0.0082761747 -0.0042909714 0.012307566 -127.91793 0 866300 -127.91793 -127.91793 -1.1997167e-07 -4.3268165e-07 -4.313687e-07 5.0413534e-07 -127.91793 0 866400 -127.91793 -127.91793 -2.9273702e-09 -2.9625311e-09 -1.3880812e-09 -4.4314982e-09 -127.91793 0 866500 -127.91793 -127.91793 2.6797201e-09 -4.3795199e-10 2.949887e-09 5.5272253e-09 -127.91793 0 866536 -127.91793 -127.91793 -1.8515564e-09 -1.0576746e-09 -3.1200041e-09 -1.3769904e-09 -127.91793 0 Loop time of 1.89741 on 1 procs for 783 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 = -127.915366843 -127.917933114 -127.917933114 Force two-norm initial, final = 0.771098 8.01356e-12 Force max component initial, final = 0.679636 6.41311e-12 Final line search alpha, max atom move = 1 6.41311e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4878 | 1.4878 | 1.4878 | 0.0 | 78.41 Neigh | 0.11676 | 0.11676 | 0.11676 | 0.0 | 6.15 Comm | 0.070764 | 0.070764 | 0.070764 | 0.0 | 3.73 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.02 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.08 Other | | 0.2202 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 866536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866536 -127.87554 -127.87554 107.04168 -71.579295 103.88612 288.81822 -127.87554 0 866600 -127.87744 -127.87744 -5.0004782 -6.7619818 -4.4668001 -3.7726527 -127.87744 0 866700 -127.8775 -127.8775 -0.40515912 0.98395131 -1.6242953 -0.57513335 -127.8775 0 866800 -127.8775 -127.8775 -0.23797605 -0.33342218 -0.24087148 -0.13963449 -127.8775 0 866900 -127.8775 -127.8775 -0.35039133 -0.6408429 -0.2997527 -0.11057841 -127.8775 0 867000 -127.8775 -127.8775 -0.049940082 -0.092274421 -0.049782167 -0.0077636583 -127.8775 0 867100 -127.8775 -127.8775 -0.023306661 -0.047763002 5.3361002e-05 -0.022210341 -127.8775 0 867200 -127.8775 -127.8775 -0.0018296212 -0.0028749118 -0.0056470346 0.0030330827 -127.8775 0 867300 -127.8775 -127.8775 0.00069705785 0.00030592523 0.0011149382 0.0006703101 -127.8775 0 867400 -127.8775 -127.8775 2.7708764e-08 -3.0654294e-06 3.7350625e-06 -5.8650686e-07 -127.8775 0 867500 -127.8775 -127.8775 4.6914303e-08 2.484732e-07 -1.3379314e-07 2.6062854e-08 -127.8775 0 867600 -127.8775 -127.8775 -3.8126711e-10 -6.2349458e-10 -2.0538964e-09 1.5335897e-09 -127.8775 0 867628 -127.8775 -127.8775 1.511955e-09 6.3399131e-10 2.2824651e-11 3.8790491e-09 -127.8775 0 Loop time of 2.96569 on 1 procs for 1092 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 = -127.875537594 -127.877504369 -127.877504369 Force two-norm initial, final = 0.66371 8.87638e-12 Force max component initial, final = 0.593706 7.97365e-12 Final line search alpha, max atom move = 1 7.97365e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.355 | 2.355 | 2.355 | 0.0 | 79.41 Neigh | 0.16039 | 0.16039 | 0.16039 | 0.0 | 5.41 Comm | 0.14941 | 0.14941 | 0.14941 | 0.0 | 5.04 Output | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.02 Modify | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 0.06 Other | | 0.2984 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 867628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867628 -127.8446 -127.8446 82.878158 -51.334365 74.955015 225.01382 -127.8446 0 867700 -127.84578 -127.84578 -0.62035704 -0.63137985 -0.48530778 -0.74438347 -127.84578 0 867800 -127.8458 -127.8458 0.6165466 1.1576702 -0.70346804 1.3954376 -127.8458 0 867900 -127.8458 -127.8458 0.32460615 -0.09211365 0.16607427 0.89985782 -127.8458 0 868000 -127.8458 -127.8458 -0.00080633025 0.019617682 0.023666578 -0.04570325 -127.8458 0 868100 -127.8458 -127.8458 -0.010490047 -0.051282678 0.0055653908 0.014247148 -127.8458 0 868200 -127.8458 -127.8458 -8.1673435e-05 1.6714158e-05 -0.00010095952 -0.00016077495 -127.8458 0 868300 -127.8458 -127.8458 -1.2874561e-06 -1.7987137e-06 -1.6648008e-06 -3.988537e-07 -127.8458 0 868400 -127.8458 -127.8458 -6.7059738e-09 -1.8488988e-08 1.1158101e-08 -1.2787035e-08 -127.8458 0 868500 -127.8458 -127.8458 -2.6553131e-09 1.150486e-08 7.470692e-09 -2.6941492e-08 -127.8458 0 868501 -127.8458 -127.8458 1.482235e-09 1.3499664e-09 8.7326819e-10 2.2234703e-09 -127.8458 0 Loop time of 2.34726 on 1 procs for 873 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 = -127.844595677 -127.845803029 -127.845803029 Force two-norm initial, final = 0.511415 1.36134e-11 Force max component initial, final = 0.462651 4.57157e-12 Final line search alpha, max atom move = 1 4.57157e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8492 | 1.8492 | 1.8492 | 0.0 | 78.78 Neigh | 0.11076 | 0.11076 | 0.11076 | 0.0 | 4.72 Comm | 0.14874 | 0.14874 | 0.14874 | 0.0 | 6.34 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.02 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.06 Other | | 0.2367 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 868501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868501 -127.82382 -127.82382 54.138061 -37.146398 48.42251 151.13807 -127.82382 0 868600 -127.82437 -127.82437 1.1991604 1.6839218 3.5510497 -1.6374903 -127.82437 0 868700 -127.82437 -127.82437 0.084175381 0.26245274 -0.99274773 0.98282113 -127.82437 0 868800 -127.82437 -127.82437 0.52172957 0.58451756 0.37556037 0.60511079 -127.82437 0 868900 -127.82437 -127.82437 -0.16946776 -0.16261956 -0.2278328 -0.11795091 -127.82437 0 869000 -127.82437 -127.82437 0.043202068 0.0126514 0.050959781 0.065995022 -127.82437 0 869100 -127.82437 -127.82437 -0.019601497 -0.041681325 -0.022423502 0.0053003359 -127.82437 0 869160 -127.82437 -127.82437 -0.0036347296 -0.017350235 0.010921407 -0.0044753603 -127.82437 0 Loop time of 1.83766 on 1 procs for 659 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 = -127.823817909 -127.82437078 -127.82437078 Force two-norm initial, final = 0.343538 4.41679e-05 Force max component initial, final = 0.310811 3.5686e-05 Final line search alpha, max atom move = 1 3.5686e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4563 | 1.4563 | 1.4563 | 0.0 | 79.25 Neigh | 0.061831 | 0.061831 | 0.061831 | 0.0 | 3.36 Comm | 0.094998 | 0.094998 | 0.094998 | 0.0 | 5.17 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.06 Other | | 0.2232 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 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 : 869160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869160 -127.81388 -127.81388 26.662996 -15.600931 24.149793 71.440128 -127.81388 0 869200 -127.814 -127.814 5.9530707 4.6559274 9.2356939 3.9675908 -127.814 0 869300 -127.81401 -127.81401 0.21992369 -0.25687318 1.0893513 -0.172707 -127.81401 0 869400 -127.81401 -127.81401 -0.37946274 -0.14931394 -0.95395092 -0.035123358 -127.81401 0 869500 -127.81401 -127.81401 -0.26185914 -0.3025521 -0.056118385 -0.42690693 -127.81401 0 869600 -127.81401 -127.81401 -0.00011160827 0.0057178288 -0.017399807 0.011347153 -127.81401 0 869700 -127.81401 -127.81401 -0.00021080564 4.8599824e-05 0.00020417238 -0.00088518913 -127.81401 0 869800 -127.81401 -127.81401 -1.3511898e-05 -2.7581494e-05 -1.5603445e-05 2.6492463e-06 -127.81401 0 869900 -127.81401 -127.81401 -1.7750444e-07 -3.0202439e-07 -1.7376827e-08 -2.131121e-07 -127.81401 0 870000 -127.81401 -127.81401 9.3517404e-10 3.8579061e-10 -7.4744991e-10 3.1671814e-09 -127.81401 0 870100 -127.81401 -127.81401 -1.5433496e-09 -3.371308e-09 2.7865546e-09 -4.0452954e-09 -127.81401 0 870115 -127.81401 -127.81401 4.7611394e-09 6.7692581e-09 5.2505354e-09 2.2636248e-09 -127.81401 0 Loop time of 2.086 on 1 procs for 955 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 = -127.813877093 -127.814009547 -127.814009547 Force two-norm initial, final = 0.162514 2.26802e-11 Force max component initial, final = 0.146933 1.39236e-11 Final line search alpha, max atom move = 1 1.39236e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6989 | 1.6989 | 1.6989 | 0.0 | 81.44 Neigh | 0.04266 | 0.04266 | 0.04266 | 0.0 | 2.05 Comm | 0.081321 | 0.081321 | 0.081321 | 0.0 | 3.90 Output | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.03 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.07 Other | | 0.2611 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 870115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870115 -127.81494 -127.81494 -0.9780162 1.5003617 -0.31537437 -4.1190359 -127.81494 0 870200 -127.81494 -127.81494 0.12866506 0.020111639 0.12037637 0.24550718 -127.81494 0 870300 -127.81494 -127.81494 -0.0360331 -0.038882856 -0.062427272 -0.0067891716 -127.81494 0 870400 -127.81494 -127.81494 -0.002389752 0.050771597 -0.0064370355 -0.051503817 -127.81494 0 870500 -127.81494 -127.81494 -0.0032860766 -0.016448181 0.010260118 -0.0036701679 -127.81494 0 870600 -127.81494 -127.81494 -4.0205518e-06 -4.3791185e-06 -1.5233544e-05 7.5510067e-06 -127.81494 0 870700 -127.81494 -127.81494 -2.1804112e-06 -1.6139147e-06 -9.9666148e-07 -3.9306573e-06 -127.81494 0 870800 -127.81494 -127.81494 1.4420354e-09 -1.8635787e-09 2.6646029e-09 3.5250819e-09 -127.81494 0 870826 -127.81494 -127.81494 4.4939238e-09 5.4662053e-09 3.0764743e-09 4.9390918e-09 -127.81494 0 Loop time of 1.50915 on 1 procs for 711 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 = -127.814938504 -127.814939059 -127.814939059 Force two-norm initial, final = 0.00934965 1.69656e-11 Force max component initial, final = 0.00847225 1.12431e-11 Final line search alpha, max atom move = 1 1.12431e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2999 | 1.2999 | 1.2999 | 0.0 | 86.13 Neigh | 0.00419 | 0.00419 | 0.00419 | 0.0 | 0.28 Comm | 0.046888 | 0.046888 | 0.046888 | 0.0 | 3.11 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.03 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.08 Other | | 0.1566 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51926 ave 51926 max 51926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51926 Ave neighs/atom = 447.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870826 -127.82698 -127.82698 -31.909789 15.9936 -26.791608 -84.931358 -127.82698 0 870900 -127.82715 -127.82715 -0.72363812 -0.78344584 -1.5620271 0.17455859 -127.82715 0 871000 -127.82715 -127.82715 0.010838346 -0.083608233 0.15736501 -0.041241736 -127.82715 0 871100 -127.82715 -127.82715 0.058374871 0.044628641 0.12422812 0.006267855 -127.82715 0 871200 -127.82715 -127.82715 0.091312949 0.053904245 0.20191694 0.018117657 -127.82715 0 871300 -127.82715 -127.82715 0.018544717 0.03956871 -0.0033177862 0.019383226 -127.82715 0 871400 -127.82715 -127.82715 0.00019272812 0.0010718993 -0.0075900348 0.0070963198 -127.82715 0 871500 -127.82715 -127.82715 0.0042843115 0.022223413 -0.0017651661 -0.0076053126 -127.82715 0 871600 -127.82715 -127.82715 -0.0049876763 -0.005040789 -0.0078023996 -0.0021198404 -127.82715 0 871700 -127.82715 -127.82715 -2.7405199e-05 2.5279725e-05 4.9785539e-05 -0.00015728086 -127.82715 0 871800 -127.82715 -127.82715 7.7836478e-06 9.2987621e-06 7.9621875e-06 6.0899938e-06 -127.82715 0 871900 -127.82715 -127.82715 4.2308355e-07 3.7164565e-07 5.4606714e-07 3.5153787e-07 -127.82715 0 872000 -127.82715 -127.82715 -5.3156837e-10 -2.1562574e-09 -1.1677946e-09 1.7293468e-09 -127.82715 0 872081 -127.82715 -127.82715 -1.2338034e-10 1.0678161e-09 -1.7811453e-09 3.4318817e-10 -127.82715 0 Loop time of 3.40139 on 1 procs for 1255 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 = -127.826976104 -127.8271492 -127.8271492 Force two-norm initial, final = 0.190479 4.58885e-12 Force max component initial, final = 0.174691 3.6633e-12 Final line search alpha, max atom move = 1 3.6633e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8994 | 2.8994 | 2.8994 | 0.0 | 85.24 Neigh | 0.071956 | 0.071956 | 0.071956 | 0.0 | 2.12 Comm | 0.088745 | 0.088745 | 0.088745 | 0.0 | 2.61 Output | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.02 Modify | 0.0020659 | 0.0020659 | 0.0020659 | 0.0 | 0.06 Other | | 0.3387 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51950 ave 51950 max 51950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51950 Ave neighs/atom = 447.845 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 : 872081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872081 -127.84973 -127.84973 -53.179926 40.111465 -48.464772 -151.18647 -127.84973 0 872100 -127.85025 -127.85025 2.9283902 8.9743128 0.026614678 -0.21575698 -127.85025 0 872200 -127.85033 -127.85033 0.917039 -0.26026077 2.2863244 0.72505339 -127.85033 0 872300 -127.85034 -127.85034 -0.0020689397 0.39220939 -0.13571042 -0.26270579 -127.85034 0 872400 -127.85034 -127.85034 -0.14281681 0.23178209 -0.4040118 -0.25622072 -127.85034 0 872500 -127.85034 -127.85034 -0.051405705 -0.15173693 0.2847871 -0.28726728 -127.85034 0 872600 -127.85034 -127.85034 -0.0016211982 0.00031466389 -0.0025443885 -0.0026338699 -127.85034 0 872700 -127.85034 -127.85034 -0.00048785001 8.048628e-05 -0.001326844 -0.00021719236 -127.85034 0 872800 -127.85034 -127.85034 -0.00021017803 -0.00046639199 0.00024525856 -0.00040940066 -127.85034 0 872900 -127.85034 -127.85034 -8.9885506e-09 3.8965273e-09 -1.9904706e-08 -1.0957473e-08 -127.85034 0 872916 -127.85034 -127.85034 4.357005e-09 -6.2808979e-09 9.9542217e-09 9.3976912e-09 -127.85034 0 Loop time of 1.89233 on 1 procs for 835 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 = -127.849730602 -127.850336215 -127.850336215 Force two-norm initial, final = 0.345237 3.66651e-11 Force max component initial, final = 0.310944 2.04706e-11 Final line search alpha, max atom move = 1 2.04706e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5665 | 1.5665 | 1.5665 | 0.0 | 82.78 Neigh | 0.095446 | 0.095446 | 0.095446 | 0.0 | 5.04 Comm | 0.059532 | 0.059532 | 0.059532 | 0.0 | 3.15 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.02 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.08 Other | | 0.1689 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51926 ave 51926 max 51926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51926 Ave neighs/atom = 447.638 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872916 -127.88241 -127.88241 -80.612084 50.803687 -72.734978 -219.90496 -127.88241 0 873000 -127.88362 -127.88362 8.5819332 3.4770388 10.939671 11.32909 -127.88362 0 873100 -127.88366 -127.88366 3.10279 -2.5173843 4.9668587 6.8588956 -127.88366 0 873200 -127.88366 -127.88366 -0.00021074145 -0.048593918 0.03814562 0.0098160738 -127.88366 0 873300 -127.88366 -127.88366 1.6586208e-05 -7.1408924e-05 -5.9016067e-05 0.00018018362 -127.88366 0 873400 -127.88366 -127.88366 1.6834993e-06 -4.2194383e-06 -7.8117716e-06 1.7081708e-05 -127.88366 0 873500 -127.88366 -127.88366 -2.1782556e-07 -5.5591403e-07 3.9356465e-07 -4.9112729e-07 -127.88366 0 873598 -127.88366 -127.88366 6.598041e-09 1.5914453e-08 -3.0652659e-09 6.9449363e-09 -127.88366 0 Loop time of 1.55036 on 1 procs for 682 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 = -127.882408718 -127.883658245 -127.883658245 Force two-norm initial, final = 0.499556 3.80421e-11 Force max component initial, final = 0.452219 3.27189e-11 Final line search alpha, max atom move = 1 3.27189e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1505 | 1.1505 | 1.1505 | 0.0 | 74.21 Neigh | 0.10258 | 0.10258 | 0.10258 | 0.0 | 6.62 Comm | 0.06515 | 0.06515 | 0.06515 | 0.0 | 4.20 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.03 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.09 Other | | 0.2303 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873598 -127.92348 -127.92348 -98.263269 69.534274 -94.820764 -269.50332 -127.92348 0 873600 -127.9236 -127.9236 -31.693933 -49.216889 -39.463108 -6.4018017 -127.9236 0 873700 -127.92538 -127.92538 -4.1144057 -7.0131607 0.29654315 -5.6265994 -127.92538 0 873800 -127.92541 -127.92541 -0.14110685 -0.38691895 0.28698754 -0.32338914 -127.92541 0 873900 -127.92541 -127.92541 -0.20369734 0.51546718 -0.27947061 -0.8470886 -127.92541 0 874000 -127.92541 -127.92541 -0.001149696 -0.00022400604 -0.0042626449 0.001037563 -127.92541 0 874100 -127.92541 -127.92541 -0.00040920694 -0.00053035077 -0.00011776139 -0.00057950867 -127.92541 0 874200 -127.92541 -127.92541 0.00017714982 0.0002392117 6.5900317e-05 0.00022633743 -127.92541 0 874300 -127.92541 -127.92541 -5.3833404e-06 -5.9819606e-06 -5.2760005e-06 -4.89206e-06 -127.92541 0 874400 -127.92541 -127.92541 -5.6990295e-10 -1.3539628e-09 -2.6877385e-09 2.3319924e-09 -127.92541 0 874426 -127.92541 -127.92541 -9.2367314e-09 -1.4434164e-08 -7.1046058e-09 -6.1714242e-09 -127.92541 0 Loop time of 2.73346 on 1 procs for 828 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 = -127.923484623 -127.925413785 -127.925413785 Force two-norm initial, final = 0.619315 4.14259e-11 Force max component initial, final = 0.554111 2.96679e-11 Final line search alpha, max atom move = 1 2.96679e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1601 | 2.1601 | 2.1601 | 0.0 | 79.02 Neigh | 0.14983 | 0.14983 | 0.14983 | 0.0 | 5.48 Comm | 0.13541 | 0.13541 | 0.13541 | 0.0 | 4.95 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.02 Modify | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.06 Other | | 0.286 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51974 ave 51974 max 51974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51974 Ave neighs/atom = 448.052 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874426 -127.96996 -127.96996 -111.58396 85.820994 -116.53746 -304.03542 -127.96996 0 874500 -127.97233 -127.97233 -2.2099431 5.1958347 -8.5672848 -3.2583791 -127.97233 0 874600 -127.97241 -127.97241 1.0292047 0.66238774 1.135824 1.2894022 -127.97241 0 874700 -127.97241 -127.97241 0.025713768 0.043158214 0.14085604 -0.10687295 -127.97241 0 874800 -127.97241 -127.97241 -0.00088797676 -0.00048661712 -0.0007741311 -0.0014031821 -127.97241 0 874881 -127.97241 -127.97241 -2.8123251e-07 2.5950858e-05 -8.4519294e-06 -1.8342626e-05 -127.97241 0 Loop time of 1.1515 on 1 procs for 455 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 = -127.969964713 -127.972412622 -127.972412622 Force two-norm initial, final = 0.708316 9.23709e-08 Force max component initial, final = 0.62497 5.33236e-08 Final line search alpha, max atom move = 1 5.33236e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73172 | 0.73172 | 0.73172 | 0.0 | 63.54 Neigh | 0.22529 | 0.22529 | 0.22529 | 0.0 | 19.57 Comm | 0.066456 | 0.066456 | 0.066456 | 0.0 | 5.77 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.09 Other | | 0.1268 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52066 ave 52066 max 52066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52066 Ave neighs/atom = 448.845 Neighbor list builds = 131 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 : 874881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874881 -128.01679 -128.01679 -109.51296 106.62347 -135.15734 -300.00501 -128.01679 0 874900 -128.01886 -128.01886 -54.702298 -66.572931 50.156539 -147.6905 -128.01886 0 875000 -128.01921 -128.01921 0.33911446 0.60572228 0.22537036 0.18625074 -128.01921 0 875100 -128.01922 -128.01922 0.33202122 0.51917644 0.67781679 -0.20092956 -128.01922 0 875200 -128.01922 -128.01922 -0.39685483 -0.27066782 -0.74786306 -0.17203362 -128.01922 0 875300 -128.01922 -128.01922 0.047840525 0.0014829324 0.12438598 0.017652662 -128.01922 0 875400 -128.01922 -128.01922 -0.0058476725 0.030336882 -0.045866361 -0.002013539 -128.01922 0 875500 -128.01922 -128.01922 0.0013368725 0.0035593671 0.014983926 -0.014532676 -128.01922 0 875600 -128.01922 -128.01922 0.0056868957 0.0060798859 0.0054462877 0.0055345134 -128.01922 0 875700 -128.01922 -128.01922 5.9013476e-05 7.8719985e-05 5.2161922e-05 4.6158523e-05 -128.01922 0 875800 -128.01922 -128.01922 -2.085487e-08 -1.9941211e-08 -1.4997304e-08 -2.7626097e-08 -128.01922 0 875834 -128.01922 -128.01922 9.7002255e-10 1.0809828e-08 -1.1413806e-08 3.5140456e-09 -128.01922 0 Loop time of 2.1639 on 1 procs for 953 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 = -128.016792071 -128.019221028 -128.019221028 Force two-norm initial, final = 0.726371 3.32528e-11 Force max component initial, final = 0.616529 2.34533e-11 Final line search alpha, max atom move = 1 2.34533e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7453 | 1.7453 | 1.7453 | 0.0 | 80.65 Neigh | 0.10113 | 0.10113 | 0.10113 | 0.0 | 4.67 Comm | 0.097225 | 0.097225 | 0.097225 | 0.0 | 4.49 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.02 Modify | 0.01808 | 0.01808 | 0.01808 | 0.0 | 0.84 Other | | 0.2017 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52095 ave 52095 max 52095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52095 Ave neighs/atom = 449.095 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 : 875834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875834 -128.05561 -128.05561 -87.592637 126.44299 -148.62712 -240.59378 -128.05561 0 875900 -128.05717 -128.05717 -9.6263612 -0.97954236 -19.956599 -7.9429426 -128.05717 0 876000 -128.05725 -128.05725 -6.2964571 3.2218035 -10.665205 -11.445969 -128.05725 0 876100 -128.05725 -128.05725 -0.13227428 -0.1491814 -0.017351656 -0.23028978 -128.05725 0 876200 -128.05725 -128.05725 -0.025175504 -0.091636365 0.12791789 -0.11180804 -128.05725 0 876300 -128.05725 -128.05725 -0.00092970163 -0.00012276737 -0.00070008373 -0.0019662538 -128.05725 0 876400 -128.05725 -128.05725 -0.00051677492 -0.00048324745 -0.0013165657 0.00024948842 -128.05725 0 876500 -128.05725 -128.05725 -9.4873721e-06 -6.6432034e-06 -1.2336903e-05 -9.4820103e-06 -128.05725 0 876513 -128.05725 -128.05725 5.8862038e-07 -1.4161709e-07 -2.0404514e-06 3.9479297e-06 -128.05725 0 Loop time of 1.85066 on 1 procs for 679 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 = -128.055610352 -128.057248348 -128.057248348 Force two-norm initial, final = 0.648173 1.52829e-08 Force max component initial, final = 0.494316 8.11174e-09 Final line search alpha, max atom move = 1 8.11174e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3346 | 1.3346 | 1.3346 | 0.0 | 72.11 Neigh | 0.22631 | 0.22631 | 0.22631 | 0.0 | 12.23 Comm | 0.10831 | 0.10831 | 0.10831 | 0.0 | 5.85 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.02 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.07 Other | | 0.1798 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 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 : 876513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876513 -128.07495 -128.07495 -41.519577 145.49246 -152.248 -117.8032 -128.07495 0 876600 -128.07539 -128.07539 -1.3140422 -1.9245621 -0.60296797 -1.4145966 -128.07539 0 876700 -128.0754 -128.0754 -0.094326888 -0.36353866 0.012964083 0.067593911 -128.0754 0 876800 -128.0754 -128.0754 0.033027048 -0.39250873 -0.1000199 0.59160978 -128.0754 0 876900 -128.0754 -128.0754 0.03999259 0.030833596 0.039254265 0.049889907 -128.0754 0 877000 -128.0754 -128.0754 0.0029996012 0.0025300928 0.0040639703 0.0024047404 -128.0754 0 877100 -128.0754 -128.0754 3.5504499e-06 1.7606089e-05 1.7868574e-05 -2.4823314e-05 -128.0754 0 877118 -128.0754 -128.0754 6.7140532e-05 4.292288e-05 2.0510345e-05 0.00013798837 -128.0754 0 Loop time of 1.9309 on 1 procs for 605 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 = -128.074947158 -128.075395209 -128.075395209 Force two-norm initial, final = 0.499345 3.02284e-07 Force max component initial, final = 0.312745 2.83462e-07 Final line search alpha, max atom move = 1 2.83462e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6025 | 1.6025 | 1.6025 | 0.0 | 82.99 Neigh | 0.04981 | 0.04981 | 0.04981 | 0.0 | 2.58 Comm | 0.085228 | 0.085228 | 0.085228 | 0.0 | 4.41 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.06 Other | | 0.1921 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52089 ave 52089 max 52089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52089 Ave neighs/atom = 449.043 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 : 877118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877118 -128.06292 -128.06292 31.093947 157.40242 -142.5327 78.412119 -128.06292 0 877200 -128.06315 -128.06315 -0.24000572 -1.2766291 -0.47380433 1.0304163 -128.06315 0 877300 -128.06315 -128.06315 0.2447175 0.23392354 0.68438008 -0.1841511 -128.06315 0 877400 -128.06315 -128.06315 0.56808006 0.52944811 0.41351025 0.76128181 -128.06315 0 877500 -128.06315 -128.06315 0.039869025 0.141556 -0.0042314164 -0.017717509 -128.06315 0 877534 -128.06315 -128.06315 -0.001864615 -0.0045548982 0.035091592 -0.036130539 -128.06315 0 Loop time of 0.629148 on 1 procs for 416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.062923063 -128.063148869 -128.063148869 Force two-norm initial, final = 0.466689 0.000117687 Force max component initial, final = 0.323305 7.42112e-05 Final line search alpha, max atom move = 1 7.42112e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50075 | 0.50075 | 0.50075 | 0.0 | 79.59 Neigh | 0.03768 | 0.03768 | 0.03768 | 0.0 | 5.99 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 4.15 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.04 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.08 Other | | 0.06383 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52089 ave 52089 max 52089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52089 Ave neighs/atom = 449.043 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 : 877534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877534 -128.01332 -128.01332 119.15779 153.72095 -120.22836 323.98077 -128.01332 0 877600 -128.01588 -128.01588 2.6578848 4.4998121 7.6018439 -4.1280015 -128.01588 0 877700 -128.01594 -128.01594 0.78811741 -2.3926175 2.0927529 2.6642169 -128.01594 0 877800 -128.01594 -128.01594 0.1861785 0.26363783 0.27471269 0.020184986 -128.01594 0 877900 -128.01594 -128.01594 -0.30891055 -0.1930228 -0.59157598 -0.14213288 -128.01594 0 878000 -128.01594 -128.01594 -0.0010668719 -0.0068468474 9.4441305e-05 0.0035517905 -128.01594 0 878100 -128.01594 -128.01594 -0.00028318159 -0.00026527771 0.00033221834 -0.00091648539 -128.01594 0 878200 -128.01594 -128.01594 -2.98071e-06 -2.5982692e-06 9.5157693e-06 -1.585963e-05 -128.01594 0 878300 -128.01594 -128.01594 -4.5081356e-09 -2.4494872e-08 -1.755663e-08 2.8527095e-08 -128.01594 0 878345 -128.01594 -128.01594 4.7418131e-09 4.821317e-09 5.3574048e-09 4.0467176e-09 -128.01594 0 Loop time of 2.27605 on 1 procs for 811 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 = -128.013319683 -128.015944892 -128.015944892 Force two-norm initial, final = 0.794518 1.92836e-11 Force max component initial, final = 0.665498 1.10095e-11 Final line search alpha, max atom move = 1 1.10095e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6763 | 1.6763 | 1.6763 | 0.0 | 73.65 Neigh | 0.2433 | 0.2433 | 0.2433 | 0.0 | 10.69 Comm | 0.083565 | 0.083565 | 0.083565 | 0.0 | 3.67 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.02 Modify | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.08 Other | | 0.2707 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 878345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878345 -127.93113 -127.93113 203.01802 134.46187 -88.932672 563.52485 -127.93113 0 878400 -127.93816 -127.93816 -9.3263761 -10.091693 18.02636 -35.913795 -127.93816 0 878500 -127.93846 -127.93846 -11.664327 -16.167221 -12.272757 -6.5530029 -127.93846 0 878600 -127.93848 -127.93848 -0.021247125 -0.025429363 -0.0247489 -0.013563111 -127.93848 0 878700 -127.93848 -127.93848 0.00062504377 -0.019909962 -0.0082881099 0.030073204 -127.93848 0 878800 -127.93848 -127.93848 -7.7330818e-05 -0.00030499891 -0.00032036749 0.00039337394 -127.93848 0 878900 -127.93848 -127.93848 -6.2396888e-09 5.6752074e-08 5.8029237e-08 -1.3350038e-07 -127.93848 0 878966 -127.93848 -127.93848 7.9926884e-09 9.4922611e-09 -2.9133754e-09 1.7399179e-08 -127.93848 0 Loop time of 1.54956 on 1 procs for 621 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 = -127.931134484 -127.938481417 -127.938481417 Force two-norm initial, final = 1.23805 4.46651e-11 Force max component initial, final = 1.15783 3.57448e-11 Final line search alpha, max atom move = 1 3.57448e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 71.64 Neigh | 0.21679 | 0.21679 | 0.21679 | 0.0 | 13.99 Comm | 0.08733 | 0.08733 | 0.08733 | 0.0 | 5.64 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.02 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.07 Other | | 0.134 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52001 ave 52001 max 52001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52001 Ave neighs/atom = 448.284 Neighbor list builds = 115 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878966 -127.82995 -127.82995 261.3738 99.883733 -58.532026 742.7697 -127.82995 0 879000 -127.84087 -127.84087 -10.274799 -7.0750617 0.58012259 -24.329459 -127.84087 0 879100 -127.84187 -127.84187 -9.9696134 -20.934264 -18.184507 9.2099313 -127.84187 0 879200 -127.84191 -127.84191 -0.084785643 0.12627666 -0.21021576 -0.17041783 -127.84191 0 879300 -127.84191 -127.84191 -0.0054422314 0.030679268 0.030318515 -0.077324477 -127.84191 0 879400 -127.84191 -127.84191 -0.0023590782 -0.0051121742 -0.0011150031 -0.00085005738 -127.84191 0 879500 -127.84191 -127.84191 -0.00042560234 -0.0021224202 0.0019955842 -0.0011499709 -127.84191 0 879600 -127.84191 -127.84191 -2.3307781e-07 -1.5472698e-06 -7.4198556e-07 1.5900219e-06 -127.84191 0 879700 -127.84191 -127.84191 -2.4950715e-07 -2.2624843e-07 -2.629853e-07 -2.5928773e-07 -127.84191 0 879772 -127.84191 -127.84191 -4.4848112e-09 -3.4386016e-09 -4.5315262e-09 -5.4843058e-09 -127.84191 0 Loop time of 1.85694 on 1 procs for 806 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 = -127.829952927 -127.841910711 -127.841910711 Force two-norm initial, final = 1.58945 3.15656e-11 Force max component initial, final = 1.52672 1.12714e-11 Final line search alpha, max atom move = 1 1.12714e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3839 | 1.3839 | 1.3839 | 0.0 | 74.52 Neigh | 0.19063 | 0.19063 | 0.19063 | 0.0 | 10.27 Comm | 0.088447 | 0.088447 | 0.088447 | 0.0 | 4.76 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.02 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.08 Other | | 0.1921 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 Neighbor list builds = 176 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879772 -127.72385 -127.72385 285.81454 61.254059 -34.258779 830.44835 -127.72385 0 879800 -127.73685 -127.73685 7.990395 12.467818 -6.043412 17.546778 -127.73685 0 879900 -127.73797 -127.73797 4.7280737 9.9311576 0.0096907236 4.2433727 -127.73797 0 880000 -127.73821 -127.73821 -0.97543723 -2.0040954 1.0612733 -1.9834896 -127.73821 0 880100 -127.73821 -127.73821 0.019143046 -0.18126176 0.16804344 0.070647456 -127.73821 0 880200 -127.73821 -127.73821 0.009973157 0.0064757489 -0.0036448868 0.027088609 -127.73821 0 880300 -127.73821 -127.73821 0.00057669141 -0.00072732294 0.0013180183 0.0011393789 -127.73821 0 880400 -127.73821 -127.73821 7.7958972e-07 8.8071798e-07 1.2646304e-06 1.9342079e-07 -127.73821 0 880500 -127.73821 -127.73821 -1.2431249e-08 -4.5968733e-09 -2.4684676e-08 -8.0121966e-09 -127.73821 0 880600 -127.73821 -127.73821 -8.1339953e-10 -3.9112102e-09 2.6558524e-09 -1.1848408e-09 -127.73821 0 880646 -127.73821 -127.73821 3.7515349e-10 3.8523641e-10 3.6561627e-11 7.0366243e-10 -127.73821 0 Loop time of 2.16062 on 1 procs for 874 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 = -127.723850491 -127.738211378 -127.738211378 Force two-norm initial, final = 1.76265 2.66908e-12 Force max component initial, final = 1.70784 1.44696e-12 Final line search alpha, max atom move = 1 1.44696e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6384 | 1.6384 | 1.6384 | 0.0 | 75.83 Neigh | 0.23915 | 0.23915 | 0.23915 | 0.0 | 11.07 Comm | 0.071812 | 0.071812 | 0.071812 | 0.0 | 3.32 Output | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.02 Modify | 0.002022 | 0.002022 | 0.002022 | 0.0 | 0.09 Other | | 0.2088 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51971 ave 51971 max 51971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51971 Ave neighs/atom = 448.026 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 : 880646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880646 -127.62195 -127.62195 283.71644 24.355794 -17.129137 843.92265 -127.62195 0 880700 -127.63595 -127.63595 -62.864749 -85.990027 -40.070451 -62.533769 -127.63595 0 880800 -127.6364 -127.6364 0.075747816 0.92616651 1.6580682 -2.3569913 -127.6364 0 880900 -127.6364 -127.6364 0.27019592 0.21014134 0.25978058 0.34066584 -127.6364 0 881000 -127.6364 -127.6364 -0.10332105 0.012318963 -0.088146297 -0.23413582 -127.6364 0 881100 -127.6364 -127.6364 -0.0076963312 -0.005245875 -0.00091270602 -0.016930412 -127.6364 0 881200 -127.6364 -127.6364 6.059364e-05 8.2621018e-05 4.8924465e-05 5.0235437e-05 -127.6364 0 881248 -127.6364 -127.6364 1.5780274e-06 -2.476942e-07 -5.3630194e-07 5.5180784e-06 -127.6364 0 Loop time of 1.12619 on 1 procs for 602 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 = -127.62195313 -127.636404601 -127.636404601 Force two-norm initial, final = 1.78572 4.50628e-08 Force max component initial, final = 1.73657 1.1354e-08 Final line search alpha, max atom move = 1 1.1354e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87122 | 0.87122 | 0.87122 | 0.0 | 77.36 Neigh | 0.10405 | 0.10405 | 0.10405 | 0.0 | 9.24 Comm | 0.048182 | 0.048182 | 0.048182 | 0.0 | 4.28 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0020573 | 0.0020573 | 0.0020573 | 0.0 | 0.18 Other | | 0.1004 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51820 ave 51820 max 51820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51820 Ave neighs/atom = 446.724 Neighbor list builds = 101 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881248 -127.52914 -127.52914 265.72756 0.24232203 -6.4115685 803.35192 -127.52914 0 881300 -127.54161 -127.54161 -18.663524 -4.6095388 -12.588049 -38.792984 -127.54161 0 881400 -127.54205 -127.54205 0.75244357 -4.342547 4.5638915 2.0359863 -127.54205 0 881500 -127.54205 -127.54205 -0.19421084 -0.23808777 -0.12864488 -0.21589986 -127.54205 0 881600 -127.54206 -127.54206 0.042716599 0.11533153 0.10382666 -0.0910084 -127.54206 0 881700 -127.54206 -127.54206 0.0022961556 0.0057070775 0.00097109907 0.00021029018 -127.54206 0 881800 -127.54206 -127.54206 -0.0067169484 -0.0032245535 -0.0097458257 -0.007180466 -127.54206 0 881900 -127.54206 -127.54206 0.0013509242 0.0019114448 -0.0077351745 0.0098765022 -127.54206 0 882000 -127.54206 -127.54206 -0.00050687208 -0.0034901499 0.0014101816 0.00055935212 -127.54206 0 882100 -127.54206 -127.54206 -3.6830826e-08 -4.4386441e-07 -6.3789557e-07 9.7126751e-07 -127.54206 0 882199 -127.54206 -127.54206 -2.061216e-09 -2.5724825e-09 -3.1730048e-11 -3.5794354e-09 -127.54206 0 Loop time of 3.18209 on 1 procs for 951 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 = -127.529137563 -127.542055914 -127.542055914 Force two-norm initial, final = 1.69855 2.13911e-11 Force max component initial, final = 1.65411 7.36977e-12 Final line search alpha, max atom move = 1 7.36977e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3671 | 2.3671 | 2.3671 | 0.0 | 74.39 Neigh | 0.28226 | 0.28226 | 0.28226 | 0.0 | 8.87 Comm | 0.16439 | 0.16439 | 0.16439 | 0.0 | 5.17 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.02 Modify | 0.001873 | 0.001873 | 0.001873 | 0.0 | 0.06 Other | | 0.3659 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51751 ave 51751 max 51751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51751 Ave neighs/atom = 446.129 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882199 -127.44706 -127.44706 238.94213 -16.657211 -0.98409138 734.46769 -127.44706 0 882200 -127.44764 -127.44764 -145.34567 -178.36409 -168.58442 -89.088512 -127.44764 0 882300 -127.45765 -127.45765 12.572903 29.584852 21.150594 -13.016736 -127.45765 0 882400 -127.45778 -127.45778 -1.380139 -3.2724782 -1.4115268 0.5435882 -127.45778 0 882500 -127.45778 -127.45778 0.75009254 0.75939103 0.051889545 1.438997 -127.45778 0 882600 -127.45778 -127.45778 0.005097595 0.0014534259 0.0087422992 0.0050970598 -127.45778 0 882700 -127.45779 -127.45779 0.011937402 0.01598687 0.012108028 0.0077173074 -127.45779 0 882800 -127.45779 -127.45779 3.3083675e-05 0.00012876231 -1.7232998e-06 -2.7787985e-05 -127.45779 0 882900 -127.45779 -127.45779 -1.0710489e-08 1.6656705e-07 -1.164453e-07 -8.2253215e-08 -127.45779 0 883000 -127.45779 -127.45779 -6.9185488e-11 8.9293897e-09 -3.13215e-09 -6.0047961e-09 -127.45779 0 883016 -127.45779 -127.45779 -5.9927613e-10 7.609738e-10 -2.5847591e-10 -2.3003263e-09 -127.45779 0 Loop time of 2.59722 on 1 procs for 817 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 = -127.447058136 -127.457785001 -127.457785001 Force two-norm initial, final = 1.55276 6.14141e-12 Force max component initial, final = 1.51318 4.73911e-12 Final line search alpha, max atom move = 1 4.73911e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9235 | 1.9235 | 1.9235 | 0.0 | 74.06 Neigh | 0.22013 | 0.22013 | 0.22013 | 0.0 | 8.48 Comm | 0.12258 | 0.12258 | 0.12258 | 0.0 | 4.72 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.02 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.06 Other | | 0.3289 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51738 ave 51738 max 51738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51738 Ave neighs/atom = 446.017 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 : 883016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883016 -127.44809 -127.44809 25.764706 7.7860821 -8.5574168 78.065451 -127.44809 0 883100 -127.44822 -127.44822 -0.51127344 -0.599979 -0.58035568 -0.35348565 -127.44822 0 883200 -127.44822 -127.44822 -0.046444055 -0.21293918 0.04996036 0.023646654 -127.44822 0 883300 -127.44822 -127.44822 -0.078685574 -0.18894568 0.044573392 -0.091684433 -127.44822 0 883400 -127.44822 -127.44822 0.0091344486 0.013666591 0.018433015 -0.0046962598 -127.44822 0 883500 -127.44822 -127.44822 -1.4663091e-05 0.00077054477 0.00054145242 -0.0013559865 -127.44822 0 883568 -127.44822 -127.44822 -3.6394203e-10 1.5627108e-08 7.7441739e-08 -9.4160673e-08 -127.44822 0 Loop time of 1.71702 on 1 procs for 552 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 = -127.448088421 -127.448224094 -127.448224094 Force two-norm initial, final = 0.16665 8.08183e-10 Force max component initial, final = 0.160925 2.05306e-10 Final line search alpha, max atom move = 1 2.05306e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4068 | 1.4068 | 1.4068 | 0.0 | 81.93 Neigh | 0.039277 | 0.039277 | 0.039277 | 0.0 | 2.29 Comm | 0.072107 | 0.072107 | 0.072107 | 0.0 | 4.20 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.07 Other | | 0.1974 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51694 ave 51694 max 51694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51694 Ave neighs/atom = 445.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883568 -127.36684 -127.36684 209.49112 -23.601481 0.38294223 651.6919 -127.36684 0 883600 -127.37452 -127.37452 -29.46916 -0.4694217 -5.9965418 -81.941516 -127.37452 0 883700 -127.37523 -127.37523 2.0630556 -1.1524429 2.9035187 4.4380911 -127.37523 0 883800 -127.37524 -127.37524 -0.27645978 -0.63749861 -0.14991396 -0.041966758 -127.37524 0 883900 -127.37524 -127.37524 0.016752912 0.019862836 0.31432454 -0.28392864 -127.37524 0 884000 -127.37525 -127.37525 -0.0052190132 -0.0091696203 -0.012776376 0.0062889565 -127.37525 0 884100 -127.37525 -127.37525 0.0011740871 0.0027886482 -0.010991241 0.011724854 -127.37525 0 884200 -127.37525 -127.37525 0.0055357912 0.005296918 0.0028890423 0.0084214131 -127.37525 0 884300 -127.37525 -127.37525 -0.010067089 -0.022045204 -0.0066531405 -0.0015029211 -127.37525 0 884312 -127.37525 -127.37525 0.0017460411 -0.002778331 0.0076287463 0.00038770806 -127.37525 0 Loop time of 2.83423 on 1 procs for 744 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 = -127.366837773 -127.375245049 -127.375245049 Force two-norm initial, final = 1.37786 1.851e-05 Force max component initial, final = 1.3435 1.57343e-05 Final line search alpha, max atom move = 1 1.57343e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2571 | 2.2571 | 2.2571 | 0.0 | 79.64 Neigh | 0.14766 | 0.14766 | 0.14766 | 0.0 | 5.21 Comm | 0.10689 | 0.10689 | 0.10689 | 0.0 | 3.77 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.01 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.06 Other | | 0.3206 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51666 ave 51666 max 51666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51666 Ave neighs/atom = 445.397 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 : 884312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884312 -127.30739 -127.30739 175.16649 -30.756689 1.039766 555.21639 -127.30739 0 884400 -127.3135 -127.3135 -0.24782535 -8.9147055 2.7737191 5.3975104 -127.3135 0 884500 -127.31357 -127.31357 -0.77470664 0.26349543 -1.4053279 -1.1822874 -127.31357 0 884600 -127.31357 -127.31357 0.20838604 0.87483334 0.61500259 -0.8646778 -127.31357 0 884700 -127.31357 -127.31357 0.0086935505 0.013817691 0.024550272 -0.012287311 -127.31357 0 884800 -127.31357 -127.31357 0.00014577527 -0.00032634009 0.00016667945 0.00059698646 -127.31357 0 884823 -127.31357 -127.31357 -3.8745468e-05 -2.9548653e-05 -0.00010418311 1.7495357e-05 -127.31357 0 Loop time of 1.94842 on 1 procs for 511 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 = -127.307392379 -127.313567335 -127.313567335 Force two-norm initial, final = 1.17492 1.95102e-06 Force max component initial, final = 1.1452 4.07955e-07 Final line search alpha, max atom move = 1 4.07955e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4519 | 1.4519 | 1.4519 | 0.0 | 74.52 Neigh | 0.21086 | 0.21086 | 0.21086 | 0.0 | 10.82 Comm | 0.086642 | 0.086642 | 0.086642 | 0.0 | 4.45 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.05 Other | | 0.1978 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51650 ave 51650 max 51650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51650 Ave neighs/atom = 445.259 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884823 -127.25842 -127.25842 143.43604 -32.563505 2.4150991 460.45653 -127.25842 0 884900 -127.26266 -127.26266 1.7027932 1.660099 0.98556289 2.4627176 -127.26266 0 885000 -127.26271 -127.26271 0.16017869 0.068331642 0.52728836 -0.11508393 -127.26271 0 885100 -127.26271 -127.26271 -0.0052447081 -0.019899143 -0.041734081 0.0458991 -127.26271 0 885200 -127.26271 -127.26271 -0.001813945 -0.0045564037 -0.00097400711 8.8575835e-05 -127.26271 0 885300 -127.26271 -127.26271 6.1450072e-05 0.0010075136 0.0012158591 -0.0020390225 -127.26271 0 885400 -127.26271 -127.26271 -4.5590939e-06 1.4478735e-05 -1.5629286e-05 -1.252673e-05 -127.26271 0 885500 -127.26271 -127.26271 -1.8317882e-07 -5.2449037e-07 6.5135224e-08 -9.0181327e-08 -127.26271 0 885563 -127.26271 -127.26271 4.0624782e-10 3.5140267e-10 -1.9219199e-09 2.7892607e-09 -127.26271 0 Loop time of 2.03544 on 1 procs for 740 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 = -127.258417117 -127.26271453 -127.26271453 Force two-norm initial, final = 0.975279 2.63345e-11 Force max component initial, final = 0.950169 5.75575e-12 Final line search alpha, max atom move = 1 5.75575e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5333 | 1.5333 | 1.5333 | 0.0 | 75.33 Neigh | 0.17466 | 0.17466 | 0.17466 | 0.0 | 8.58 Comm | 0.096564 | 0.096564 | 0.096564 | 0.0 | 4.74 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.02 Modify | 0.0017262 | 0.0017262 | 0.0017262 | 0.0 | 0.08 Other | | 0.2289 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51570 ave 51570 max 51570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51570 Ave neighs/atom = 444.569 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 : 885563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885563 -127.21936 -127.21936 114.22176 -29.033825 3.1095768 368.58953 -127.21936 0 885600 -127.22194 -127.22194 -6.5782479 -37.999839 16.117366 2.1477287 -127.22194 0 885700 -127.22215 -127.22215 0.56751564 -1.5422253 6.4274674 -3.1826952 -127.22215 0 885800 -127.22215 -127.22215 -0.33704984 -0.45873914 -0.63445888 0.082048493 -127.22215 0 885900 -127.22215 -127.22215 -0.40746047 0.0042653468 -0.044591722 -1.182055 -127.22215 0 886000 -127.22215 -127.22215 0.050610647 0.018587029 -0.14122651 0.27447142 -127.22215 0 886100 -127.22215 -127.22215 0.066541847 0.071522484 0.074472312 0.053630745 -127.22215 0 886134 -127.22215 -127.22215 -0.0048132462 -0.002282565 0.0023749313 -0.014532105 -127.22215 0 Loop time of 1.5207 on 1 procs for 571 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 = -127.219362119 -127.222151597 -127.222151597 Force two-norm initial, final = 0.781134 4.94577e-05 Force max component initial, final = 0.760887 2.99991e-05 Final line search alpha, max atom move = 1 2.99991e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1856 | 1.1856 | 1.1856 | 0.0 | 77.97 Neigh | 0.14958 | 0.14958 | 0.14958 | 0.0 | 9.84 Comm | 0.056482 | 0.056482 | 0.056482 | 0.0 | 3.71 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.02 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.07 Other | | 0.1275 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51548 ave 51548 max 51548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51548 Ave neighs/atom = 444.379 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886134 -127.1897 -127.1897 85.610029 -23.196747 0.32495314 279.70188 -127.1897 0 886200 -127.1913 -127.1913 -5.1663807 0.15087017 -8.2483038 -7.4017084 -127.1913 0 886300 -127.19134 -127.19134 0.12282739 -0.62534825 -0.41775738 1.4115878 -127.19134 0 886400 -127.19134 -127.19134 -0.034996597 -0.070297263 0.0023391134 -0.037031641 -127.19134 0 886500 -127.19134 -127.19134 -0.028698076 -0.013975023 -0.044930365 -0.027188839 -127.19134 0 886540 -127.19134 -127.19134 -3.6405087e-06 1.8114381e-06 -5.269202e-05 3.9959056e-05 -127.19134 0 Loop time of 1.63469 on 1 procs for 406 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 = -127.189703835 -127.191337133 -127.191337133 Force two-norm initial, final = 0.592924 1.81149e-06 Force max component initial, final = 0.577575 3.7832e-07 Final line search alpha, max atom move = 1 3.7832e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2567 | 1.2567 | 1.2567 | 0.0 | 76.87 Neigh | 0.14319 | 0.14319 | 0.14319 | 0.0 | 8.76 Comm | 0.072738 | 0.072738 | 0.072738 | 0.0 | 4.45 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.05 Other | | 0.1611 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51449 ave 51449 max 51449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51449 Ave neighs/atom = 443.526 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 : 886540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886540 -127.16903 -127.16903 57.978449 -19.10337 0.92748917 192.11123 -127.16903 0 886600 -127.16978 -127.16978 8.6470219 7.1215193 4.6479317 14.171615 -127.16978 0 886700 -127.16982 -127.16982 0.1101112 0.10475225 0.086093328 0.13948801 -127.16982 0 886800 -127.16982 -127.16982 0.073358053 0.15885511 0.01668694 0.044532114 -127.16982 0 886900 -127.16982 -127.16982 0.046908929 -0.18634607 0.056809223 0.27026363 -127.16982 0 887000 -127.16982 -127.16982 0.0076268757 -0.0058071915 0.022119926 0.0065678925 -127.16982 0 887100 -127.16982 -127.16982 0.0068114666 0.01133813 0.0023730633 0.0067232068 -127.16982 0 887200 -127.16982 -127.16982 0.0074121824 0.0039641953 0.015807591 0.0024647606 -127.16982 0 887300 -127.16982 -127.16982 1.031158e-05 -0.00036966876 -0.0002527849 0.00065338841 -127.16982 0 887381 -127.16982 -127.16982 -3.3947998e-06 2.3463843e-06 4.1628442e-06 -1.6693628e-05 -127.16982 0 Loop time of 2.06011 on 1 procs for 841 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 = -127.169026617 -127.169820103 -127.169820103 Force two-norm initial, final = 0.408029 3.59189e-08 Force max component initial, final = 0.396799 3.44802e-08 Final line search alpha, max atom move = 1 3.44802e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6958 | 1.6958 | 1.6958 | 0.0 | 82.32 Neigh | 0.058449 | 0.058449 | 0.058449 | 0.0 | 2.84 Comm | 0.086672 | 0.086672 | 0.086672 | 0.0 | 4.21 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.03 Modify | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 0.10 Other | | 0.2167 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51465 ave 51465 max 51465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51465 Ave neighs/atom = 443.664 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 : 887381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887381 -127.15704 -127.15704 32.596639 -11.235145 -0.9349776 109.96004 -127.15704 0 887400 -127.15727 -127.15727 -5.2036684 -2.8501195 -5.760895 -6.9999908 -127.15727 0 887500 -127.15731 -127.15731 0.52732964 0.56056917 0.54676345 0.47465631 -127.15731 0 887600 -127.15731 -127.15731 -0.012422182 -0.079820171 0.029696966 0.012856659 -127.15731 0 887700 -127.15731 -127.15731 0.020602631 -0.028660266 0.13006856 -0.0396004 -127.15731 0 887800 -127.15731 -127.15731 -0.00038406609 -0.00038019053 -0.00043646357 -0.00033554417 -127.15731 0 887900 -127.15731 -127.15731 -2.18905e-08 -7.6288344e-08 7.4785936e-08 -6.4169092e-08 -127.15731 0 888000 -127.15731 -127.15731 8.6304395e-08 8.4075218e-08 7.9786179e-08 9.5051788e-08 -127.15731 0 888065 -127.15731 -127.15731 -1.4035666e-08 -1.9269729e-08 -1.386944e-08 -8.9678287e-09 -127.15731 0 Loop time of 1.7475 on 1 procs for 684 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 = -127.157039278 -127.157307029 -127.157307029 Force two-norm initial, final = 0.233711 5.48756e-11 Force max component initial, final = 0.227157 3.98118e-11 Final line search alpha, max atom move = 1 3.98118e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3908 | 1.3908 | 1.3908 | 0.0 | 79.59 Neigh | 0.07195 | 0.07195 | 0.07195 | 0.0 | 4.12 Comm | 0.069802 | 0.069802 | 0.069802 | 0.0 | 3.99 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.02 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.07 Other | | 0.2134 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 888065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888065 -127.15357 -127.15357 12.224558 1.3497462 0.45603489 34.867894 -127.15357 0 888100 -127.1536 -127.1536 -0.36430709 -0.22770154 -0.49090558 -0.37431416 -127.1536 0 888200 -127.1536 -127.1536 0.050440756 0.032700729 0.07002461 0.048596929 -127.1536 0 888300 -127.1536 -127.1536 -0.0014369697 -0.003282238 -0.0048427338 0.0038140626 -127.1536 0 888400 -127.1536 -127.1536 -1.4640792e-05 4.306781e-05 4.0879107e-05 -0.00012786929 -127.1536 0 888500 -127.1536 -127.1536 2.4090837e-09 7.639904e-09 1.2310764e-08 -1.2723417e-08 -127.1536 0 888560 -127.1536 -127.1536 2.0305628e-08 3.647145e-08 5.1285522e-09 1.9316882e-08 -127.1536 0 Loop time of 1.30037 on 1 procs for 495 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 = -127.153572893 -127.153598509 -127.153598509 Force two-norm initial, final = 0.0736321 8.72763e-11 Force max component initial, final = 0.0720375 7.53528e-11 Final line search alpha, max atom move = 1 7.53528e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0739 | 1.0739 | 1.0739 | 0.0 | 82.59 Neigh | 0.024311 | 0.024311 | 0.024311 | 0.0 | 1.87 Comm | 0.044043 | 0.044043 | 0.044043 | 0.0 | 3.39 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.06 Other | | 0.1571 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 888560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888560 -127.15851 -127.15851 -12.856729 4.2510677 -0.0078689291 -42.813385 -127.15851 0 888600 -127.15855 -127.15855 -0.29758645 -0.53656884 0.042373636 -0.39856415 -127.15855 0 888700 -127.15855 -127.15855 0.009372115 -0.010725391 0.029301182 0.0095405538 -127.15855 0 888800 -127.15855 -127.15855 -0.0042110977 -0.010960987 -0.014984392 0.013312086 -127.15855 0 888900 -127.15855 -127.15855 -0.007216459 -0.0071570443 -0.0082729326 -0.0062194003 -127.15855 0 889000 -127.15855 -127.15855 -7.1513198e-06 -1.0799525e-05 -9.8781799e-06 -7.762541e-07 -127.15855 0 889095 -127.15855 -127.15855 1.1797016e-07 2.7623772e-07 -5.5336228e-08 1.3300899e-07 -127.15855 0 Loop time of 1.35411 on 1 procs for 535 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 = -127.158505327 -127.158547464 -127.158547464 Force two-norm initial, final = 0.0909476 6.44638e-10 Force max component initial, final = 0.088456 5.70706e-10 Final line search alpha, max atom move = 1 5.70706e-10 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 82.41 Neigh | 0.022861 | 0.022861 | 0.022861 | 0.0 | 1.69 Comm | 0.039782 | 0.039782 | 0.039782 | 0.0 | 2.94 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.06 Other | | 0.1745 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889095 -127.17194 -127.17194 -34.980775 11.448129 0.126437 -116.51689 -127.17194 0 889100 -127.17214 -127.17214 -62.872123 -38.526589 -40.650066 -109.43971 -127.17214 0 889200 -127.17225 -127.17225 -0.57303366 1.4501213 0.095204005 -3.2644263 -127.17225 0 889300 -127.17226 -127.17226 0.32061128 0.058051348 0.29232495 0.61145754 -127.17226 0 889400 -127.17226 -127.17226 0.22844915 0.23154741 0.27300011 0.18079993 -127.17226 0 889500 -127.17226 -127.17226 -0.15371218 0.15228991 -0.46297443 -0.15045202 -127.17226 0 889600 -127.17226 -127.17226 0.025974344 0.057336081 0.035864032 -0.015277081 -127.17226 0 889700 -127.17226 -127.17226 0.003024991 -0.0022063485 0.03359153 -0.022310209 -127.17226 0 889800 -127.17226 -127.17226 -8.6231527e-07 -1.9365211e-05 -7.5561943e-06 2.4334459e-05 -127.17226 0 889900 -127.17226 -127.17226 -3.3496068e-07 -1.4397204e-06 3.3733583e-06 -2.93852e-06 -127.17226 0 889987 -127.17226 -127.17226 2.7851524e-10 -5.8264895e-08 5.8207046e-09 5.3279736e-08 -127.17226 0 Loop time of 2.33143 on 1 procs for 892 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 = -127.17194366 -127.172258856 -127.172258856 Force two-norm initial, final = 0.247483 1.65251e-10 Force max component initial, final = 0.240724 1.20361e-10 Final line search alpha, max atom move = 1 1.20361e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8464 | 1.8464 | 1.8464 | 0.0 | 79.20 Neigh | 0.20561 | 0.20561 | 0.20561 | 0.0 | 8.82 Comm | 0.089931 | 0.089931 | 0.089931 | 0.0 | 3.86 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.02 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.06 Other | | 0.1876 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51452 ave 51452 max 51452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51452 Ave neighs/atom = 443.552 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 : 889987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889987 -127.19413 -127.19413 -60.896068 13.778931 -3.7755683 -192.69157 -127.19413 0 890000 -127.19481 -127.19481 5.7475438 8.2063923 8.4061443 0.63009476 -127.19481 0 890100 -127.19499 -127.19499 -0.78106709 -0.90444781 -1.0853158 -0.35343764 -127.19499 0 890200 -127.19499 -127.19499 -0.48380647 0.45779103 -0.71586265 -1.1933478 -127.19499 0 890300 -127.19499 -127.19499 0.016388332 0.030899638 -0.10568538 0.12395073 -127.19499 0 890400 -127.19499 -127.19499 -0.00074608434 -0.0072383951 0.0055837775 -0.00058363535 -127.19499 0 890500 -127.19499 -127.19499 1.5337639e-05 9.4119452e-06 2.6111835e-06 3.3989789e-05 -127.19499 0 890600 -127.19499 -127.19499 1.24262e-07 -9.1248372e-09 5.0812145e-06 -4.6993036e-06 -127.19499 0 890700 -127.19499 -127.19499 9.622568e-09 4.3880664e-09 8.525249e-09 1.5954388e-08 -127.19499 0 890800 -127.19499 -127.19499 -2.7701399e-09 -2.8736165e-09 -4.0521564e-09 -1.3846467e-09 -127.19499 0 890807 -127.19499 -127.19499 2.2939574e-10 -1.3365339e-09 1.3961545e-10 1.8851056e-09 -127.19499 0 Loop time of 2.20431 on 1 procs for 820 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 = -127.194128552 -127.194990485 -127.194990485 Force two-norm initial, final = 0.408196 5.32603e-12 Force max component initial, final = 0.398058 3.89417e-12 Final line search alpha, max atom move = 1 3.89417e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7607 | 1.7607 | 1.7607 | 0.0 | 79.87 Neigh | 0.092065 | 0.092065 | 0.092065 | 0.0 | 4.18 Comm | 0.14286 | 0.14286 | 0.14286 | 0.0 | 6.48 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.02 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.06 Other | | 0.2071 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51468 ave 51468 max 51468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51468 Ave neighs/atom = 443.69 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890807 -127.2254 -127.2254 -80.261119 22.200036 -0.65133326 -262.33206 -127.2254 0 890900 -127.22704 -127.22704 1.8102372 0.30764179 1.2741573 3.8489127 -127.22704 0 891000 -127.22705 -127.22705 1.2066281 2.6821761 -0.4552379 1.392946 -127.22705 0 891100 -127.22705 -127.22705 -0.39002734 -0.77260985 0.00944546 -0.40691764 -127.22705 0 891200 -127.22705 -127.22705 0.062891851 0.070711556 0.045750275 0.072213722 -127.22705 0 891300 -127.22705 -127.22705 0.0049164777 0.0055809206 0.0044171582 0.0047513543 -127.22705 0 891400 -127.22705 -127.22705 7.7455847e-06 6.2822055e-05 4.3855424e-05 -8.3440725e-05 -127.22705 0 891500 -127.22705 -127.22705 -1.9752955e-05 -1.4047241e-05 -1.6357832e-05 -2.8853791e-05 -127.22705 0 891600 -127.22705 -127.22705 -2.0126258e-08 -3.3254518e-08 1.0711039e-08 -3.7835296e-08 -127.22705 0 891700 -127.22705 -127.22705 8.6497519e-10 2.6702766e-09 -2.2639003e-10 1.5103901e-10 -127.22705 0 891800 -127.22705 -127.22705 4.4214527e-09 7.5054644e-09 -2.4552063e-09 8.2140999e-09 -127.22705 0 891831 -127.22705 -127.22705 5.223598e-09 2.1898034e-09 2.767765e-09 1.0713226e-08 -127.22705 0 Loop time of 2.15286 on 1 procs for 1024 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 = -127.225398581 -127.227047916 -127.227047916 Force two-norm initial, final = 0.556392 2.65976e-11 Force max component initial, final = 0.541819 2.21269e-11 Final line search alpha, max atom move = 1 2.21269e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7386 | 1.7386 | 1.7386 | 0.0 | 80.76 Neigh | 0.12849 | 0.12849 | 0.12849 | 0.0 | 5.97 Comm | 0.082504 | 0.082504 | 0.082504 | 0.0 | 3.83 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.02 Modify | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.08 Other | | 0.2013 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51564 ave 51564 max 51564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51564 Ave neighs/atom = 444.517 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 : 891831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891831 -127.2662 -127.2662 -104.25346 24.369709 -2.1382802 -334.99179 -127.2662 0 891900 -127.26888 -127.26888 1.4687473 6.7160835 8.5410773 -10.850919 -127.26888 0 892000 -127.26893 -127.26893 -0.44094294 0.68776183 -0.60061965 -1.409971 -127.26893 0 892100 -127.26894 -127.26894 -0.8042856 -1.1923436 0.38319155 -1.6037047 -127.26894 0 892200 -127.26894 -127.26894 -1.2223202 -2.2355406 -0.16385861 -1.2675613 -127.26894 0 892300 -127.26894 -127.26894 -0.07173143 -0.029694435 -0.1238563 -0.061643559 -127.26894 0 892400 -127.26894 -127.26894 0.030324675 0.023853275 0.10486176 -0.037741015 -127.26894 0 892500 -127.26894 -127.26894 -0.010807701 -0.0093975446 0.016811007 -0.039836565 -127.26894 0 892600 -127.26894 -127.26894 -0.0029491171 -0.015958757 0.0050313643 0.0020800417 -127.26894 0 892700 -127.26894 -127.26894 0.0009973458 0.00090109847 0.0023148997 -0.0002239608 -127.26894 0 892800 -127.26894 -127.26894 7.2244798e-05 2.2226046e-05 8.2015468e-05 0.00011249288 -127.26894 0 892900 -127.26894 -127.26894 1.8064568e-08 -5.2195998e-06 6.5279581e-06 -1.2541645e-06 -127.26894 0 892997 -127.26894 -127.26894 1.4382706e-08 2.1170755e-08 1.7842714e-08 4.1346488e-09 -127.26894 0 Loop time of 2.69785 on 1 procs for 1166 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 = -127.266200369 -127.268940153 -127.268940153 Force two-norm initial, final = 0.709751 6.06036e-11 Force max component initial, final = 0.691718 4.36996e-11 Final line search alpha, max atom move = 1 4.36996e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0851 | 2.0851 | 2.0851 | 0.0 | 77.29 Neigh | 0.16498 | 0.16498 | 0.16498 | 0.0 | 6.12 Comm | 0.10301 | 0.10301 | 0.10301 | 0.0 | 3.82 Output | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.02 Modify | 0.0018821 | 0.0018821 | 0.0018821 | 0.0 | 0.07 Other | | 0.3423 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51657 ave 51657 max 51657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51657 Ave neighs/atom = 445.319 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892997 -127.31708 -127.31708 -127.92546 25.122463 -1.7279409 -407.1709 -127.31708 0 893000 -127.31743 -127.31743 34.108984 -127.36402 -68.578761 298.26973 -127.31743 0 893100 -127.32116 -127.32116 -2.0284596 -0.37289387 -4.103019 -1.609466 -127.32116 0 893200 -127.32118 -127.32118 -0.95101514 -1.6045775 -1.165865 -0.082602893 -127.32118 0 893300 -127.32118 -127.32118 0.44351374 0.37001995 0.85368188 0.10683938 -127.32118 0 893400 -127.32118 -127.32118 -0.035388195 -0.012993084 -0.032875527 -0.060295973 -127.32118 0 893500 -127.32118 -127.32118 -0.021410544 -0.034507304 0.0048490512 -0.034573379 -127.32118 0 893600 -127.32118 -127.32118 -0.012556049 -0.0063109376 -0.016869312 -0.014487898 -127.32118 0 893700 -127.32118 -127.32118 -0.0004563509 -0.0012228884 0.00045825367 -0.00060441798 -127.32118 0 893800 -127.32118 -127.32118 -2.0838964e-07 2.9083364e-07 8.7942342e-08 -1.0039449e-06 -127.32118 0 893900 -127.32118 -127.32118 1.8355726e-09 1.6141281e-09 1.1540124e-09 2.7385774e-09 -127.32118 0 893952 -127.32118 -127.32118 5.6526788e-10 4.661523e-10 3.7222178e-10 8.5742956e-10 -127.32118 0 Loop time of 1.86263 on 1 procs for 955 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 = -127.317080213 -127.321179418 -127.321179418 Force two-norm initial, final = 0.86193 3.0654e-12 Force max component initial, final = 0.840488 1.76991e-12 Final line search alpha, max atom move = 1 1.76991e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4228 | 1.4228 | 1.4228 | 0.0 | 76.39 Neigh | 0.1556 | 0.1556 | 0.1556 | 0.0 | 8.35 Comm | 0.1004 | 0.1004 | 0.1004 | 0.0 | 5.39 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.03 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.08 Other | | 0.1818 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51707 ave 51707 max 51707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51707 Ave neighs/atom = 445.75 Neighbor list builds = 111 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893952 -127.37857 -127.37857 -151.16654 24.227038 -0.943928 -476.78274 -127.37857 0 894000 -127.38401 -127.38401 -9.4017984 -15.003197 -12.826111 -0.37608725 -127.38401 0 894100 -127.3843 -127.3843 2.7568401 2.9149842 0.05947752 5.2960584 -127.3843 0 894200 -127.3843 -127.3843 -0.39853281 -0.78642936 -0.14496743 -0.26420164 -127.3843 0 894300 -127.38431 -127.38431 0.055387499 0.17163123 0.077788326 -0.083257061 -127.38431 0 894400 -127.38431 -127.38431 -0.0078872956 -0.01170704 -0.0089518363 -0.0030030103 -127.38431 0 894500 -127.38431 -127.38431 5.6305782e-05 0.0036046169 -0.00078465366 -0.0026510459 -127.38431 0 894600 -127.38431 -127.38431 -0.0052605108 -0.0034581445 -0.0045840255 -0.0077393625 -127.38431 0 894700 -127.38431 -127.38431 0.00080179652 0.00061402896 0.00053645313 0.0012549075 -127.38431 0 894800 -127.38431 -127.38431 1.0876702e-06 9.7015112e-07 1.1658168e-06 1.1270426e-06 -127.38431 0 894900 -127.38431 -127.38431 7.4303732e-09 1.0665668e-08 4.1170194e-09 7.5084323e-09 -127.38431 0 894923 -127.38431 -127.38431 4.600287e-09 6.3139449e-09 9.725686e-10 6.5143476e-09 -127.38431 0 Loop time of 1.94276 on 1 procs for 971 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 = -127.378573375 -127.384305051 -127.384305051 Force two-norm initial, final = 1.00866 2.04733e-11 Force max component initial, final = 0.983796 1.34418e-11 Final line search alpha, max atom move = 1 1.34418e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5263 | 1.5263 | 1.5263 | 0.0 | 78.56 Neigh | 0.12867 | 0.12867 | 0.12867 | 0.0 | 6.62 Comm | 0.087613 | 0.087613 | 0.087613 | 0.0 | 4.51 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.02 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.07 Other | | 0.1983 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51715 ave 51715 max 51715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51715 Ave neighs/atom = 445.819 Neighbor list builds = 124 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894923 -127.45115 -127.45115 -173.62769 20.600953 0.30143703 -541.78545 -127.45115 0 895000 -127.45864 -127.45864 -8.7775285 -8.6601409 -12.64611 -5.0263343 -127.45864 0 895100 -127.45874 -127.45874 0.77120048 0.17394131 -3.8815951 6.0212553 -127.45874 0 895200 -127.45874 -127.45874 0.22337226 0.46858349 0.11365358 0.087879705 -127.45874 0 895300 -127.45874 -127.45874 -0.0022682549 -0.0094841264 -0.010189386 0.012868748 -127.45874 0 895400 -127.45874 -127.45874 -0.0002888885 -0.0008772326 -0.00039274589 0.00040331298 -127.45874 0 895500 -127.45874 -127.45874 -0.0004940158 -0.00026556987 -0.00067915982 -0.00053731771 -127.45874 0 895600 -127.45874 -127.45874 -4.0097205e-05 0.00014838102 7.7756895e-06 -0.00027644833 -127.45874 0 895700 -127.45874 -127.45874 -3.6780502e-08 -3.8139655e-08 -3.8530154e-08 -3.3671698e-08 -127.45874 0 895794 -127.45874 -127.45874 9.7084471e-10 8.4295841e-10 1.7552328e-09 3.1434288e-10 -127.45874 0 Loop time of 2.5328 on 1 procs for 871 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 = -127.451154695 -127.458743794 -127.458743794 Force two-norm initial, final = 1.1457 5.23086e-12 Force max component initial, final = 1.11741 3.61844e-12 Final line search alpha, max atom move = 1 3.61844e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8776 | 1.8776 | 1.8776 | 0.0 | 74.13 Neigh | 0.31655 | 0.31655 | 0.31655 | 0.0 | 12.50 Comm | 0.098383 | 0.098383 | 0.098383 | 0.0 | 3.88 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.06 Other | | 0.2385 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 Neighbor list builds = 170 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895794 -127.53491 -127.53491 -199.42015 7.7738979 1.4337537 -607.4681 -127.53491 0 895800 -127.54127 -127.54127 24.260833 58.714363 56.939345 -42.871208 -127.54127 0 895900 -127.5445 -127.5445 -4.3880154 -6.2242363 -4.4513877 -2.4884222 -127.5445 0 896000 -127.54454 -127.54454 -1.1017102 -0.65821599 -1.1938043 -1.4531105 -127.54454 0 896100 -127.54454 -127.54454 0.28928201 0.21896042 0.77299243 -0.12410683 -127.54454 0 896200 -127.54454 -127.54454 -0.0083983178 -0.013959645 -0.0021942484 -0.00904106 -127.54454 0 896300 -127.54454 -127.54454 -0.0072431172 -0.0082804053 -0.010147415 -0.003301531 -127.54454 0 896400 -127.54454 -127.54454 -0.014904337 -0.018764828 0.02489257 -0.050840753 -127.54454 0 896500 -127.54454 -127.54454 -0.032920233 -0.031125234 -0.033133828 -0.034501637 -127.54454 0 896600 -127.54454 -127.54454 -2.9775658e-05 -7.8434156e-05 -7.6225491e-05 6.5332672e-05 -127.54454 0 896700 -127.54454 -127.54454 -1.1772806e-07 -2.1584958e-06 2.3951662e-06 -5.8985456e-07 -127.54454 0 896800 -127.54454 -127.54454 -2.3184659e-08 -2.6101373e-08 -3.0381854e-08 -1.3070749e-08 -127.54454 0 896836 -127.54454 -127.54454 -2.5048307e-10 7.6052746e-10 -1.0159515e-09 -4.9602523e-10 -127.54454 0 Loop time of 3.22839 on 1 procs for 1042 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.534905427 -127.544540064 -127.544540064 Force two-norm initial, final = 1.28336 3.36535e-12 Force max component initial, final = 1.25223 2.0932e-12 Final line search alpha, max atom move = 1 2.0932e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4766 | 2.4766 | 2.4766 | 0.0 | 76.71 Neigh | 0.2927 | 0.2927 | 0.2927 | 0.0 | 9.07 Comm | 0.15316 | 0.15316 | 0.15316 | 0.0 | 4.74 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.02 Modify | 0.0015845 | 0.0015845 | 0.0015845 | 0.0 | 0.05 Other | | 0.3038 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51749 ave 51749 max 51749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51749 Ave neighs/atom = 446.112 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896836 -127.62922 -127.62922 -215.4094 -4.1071672 7.4303637 -649.5514 -127.62922 0 896900 -127.6404 -127.6404 -37.039407 -3.3407378 -46.889271 -60.888212 -127.6404 0 897000 -127.64065 -127.64065 -7.881257 -6.5909669 -9.4942228 -7.5585814 -127.64065 0 897100 -127.64065 -127.64065 0.060826716 -0.13665942 -1.6214662 1.9406057 -127.64065 0 897200 -127.64065 -127.64065 -0.09792456 0.070953158 -0.09614305 -0.26858379 -127.64065 0 897300 -127.64065 -127.64065 0.0097569031 0.034389412 -0.026512149 0.021393446 -127.64065 0 897363 -127.64065 -127.64065 -0.0098223386 -0.01033466 -0.011663364 -0.0074689918 -127.64065 0 Loop time of 1.18731 on 1 procs for 527 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 = -127.629216854 -127.640654732 -127.640654732 Force two-norm initial, final = 1.37306 5.08764e-05 Force max component initial, final = 1.33821 2.40157e-05 Final line search alpha, max atom move = 1 2.40157e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82154 | 0.82154 | 0.82154 | 0.0 | 69.19 Neigh | 0.19865 | 0.19865 | 0.19865 | 0.0 | 16.73 Comm | 0.055162 | 0.055162 | 0.055162 | 0.0 | 4.65 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.09 Other | | 0.1106 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51811 ave 51811 max 51811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51811 Ave neighs/atom = 446.647 Neighbor list builds = 152 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 : 897363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897363 -127.73169 -127.73169 -229.43162 -26.1992 15.254577 -677.35025 -127.73169 0 897400 -127.74341 -127.74341 -1.0102707 5.1675952 -60.492016 52.293609 -127.74341 0 897500 -127.74445 -127.74445 5.5080376 7.4531439 7.4850409 1.585928 -127.74445 0 897600 -127.74446 -127.74446 -0.26833236 2.2800272 -3.2000957 0.11507146 -127.74446 0 897700 -127.74446 -127.74446 -0.54021086 2.6010151 -2.3946942 -1.8269535 -127.74446 0 897800 -127.74446 -127.74446 0.034767829 -0.16035294 0.14318655 0.12146987 -127.74446 0 897900 -127.74446 -127.74446 -0.15495821 -0.24172376 -0.21016154 -0.012989328 -127.74446 0 898000 -127.74446 -127.74446 0.043169335 0.088558105 -0.0034207036 0.044370604 -127.74446 0 898100 -127.74446 -127.74446 -0.0061148015 -0.0060282967 -0.0064963473 -0.0058197604 -127.74446 0 898200 -127.74446 -127.74446 -4.2198687e-06 -8.6510305e-05 0.00010491262 -3.106192e-05 -127.74446 0 898300 -127.74446 -127.74446 -2.1927314e-06 -1.3929484e-06 -1.0451435e-06 -4.1401022e-06 -127.74446 0 898400 -127.74446 -127.74446 -3.6525051e-10 3.2378041e-09 3.678501e-09 -8.0120566e-09 -127.74446 0 898500 -127.74446 -127.74446 -4.6044223e-09 -4.0527786e-09 -6.6836607e-09 -3.0768275e-09 -127.74446 0 898531 -127.74446 -127.74446 -1.010391e-09 -2.1064448e-10 -5.3892027e-10 -2.2816082e-09 -127.74446 0 Loop time of 2.67114 on 1 procs for 1168 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 = -127.731687613 -127.744461873 -127.744461873 Force two-norm initial, final = 1.43335 6.09205e-12 Force max component initial, final = 1.39462 4.69801e-12 Final line search alpha, max atom move = 1 4.69801e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0465 | 2.0465 | 2.0465 | 0.0 | 76.62 Neigh | 0.24862 | 0.24862 | 0.24862 | 0.0 | 9.31 Comm | 0.10547 | 0.10547 | 0.10547 | 0.0 | 3.95 Output | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.02 Modify | 0.0020936 | 0.0020936 | 0.0020936 | 0.0 | 0.08 Other | | 0.2678 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51779 ave 51779 max 51779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51779 Ave neighs/atom = 446.371 Neighbor list builds = 115 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898531 -127.83781 -127.83781 -231.05219 -52.194433 30.375915 -671.33805 -127.83781 0 898600 -127.85013 -127.85013 -16.194212 -17.157652 1.4787611 -32.903744 -127.85013 0 898700 -127.85056 -127.85056 -6.9448957 -11.822933 -0.74666371 -8.2650903 -127.85056 0 898800 -127.85057 -127.85057 -0.081515365 -0.17758976 -0.22814862 0.16119228 -127.85057 0 898900 -127.85057 -127.85057 -0.053889966 -0.23400798 -0.015732481 0.088070561 -127.85057 0 899000 -127.85057 -127.85057 0.020700829 0.0215219 0.052518334 -0.011937746 -127.85057 0 899100 -127.85057 -127.85057 0.080732859 0.0723527 -0.015363894 0.18520977 -127.85057 0 899200 -127.85057 -127.85057 0.00098040414 -0.027272727 0.011739826 0.018474114 -127.85057 0 899300 -127.85057 -127.85057 0.0084547891 -0.0080556682 0.056503774 -0.023083739 -127.85057 0 899400 -127.85057 -127.85057 0.00028262849 0.0014242948 0.00035037158 -0.00092678095 -127.85057 0 899500 -127.85057 -127.85057 7.0150395e-06 4.7078262e-06 1.3083612e-05 3.2536803e-06 -127.85057 0 899600 -127.85057 -127.85057 3.5777392e-07 9.0635339e-07 -1.233258e-06 1.4002264e-06 -127.85057 0 899700 -127.85057 -127.85057 2.514394e-09 4.3547939e-09 1.1793451e-09 2.0090431e-09 -127.85057 0 899732 -127.85057 -127.85057 5.5615145e-12 -8.5839671e-10 7.6625054e-10 1.0883072e-10 -127.85057 0 Loop time of 2.58653 on 1 procs for 1201 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 = -127.837811546 -127.850569669 -127.850569669 Force two-norm initial, final = 1.42517 3.68518e-12 Force max component initial, final = 1.38137 1.76501e-12 Final line search alpha, max atom move = 1 1.76501e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0963 | 2.0963 | 2.0963 | 0.0 | 81.05 Neigh | 0.15803 | 0.15803 | 0.15803 | 0.0 | 6.11 Comm | 0.092669 | 0.092669 | 0.092669 | 0.0 | 3.58 Output | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.02 Modify | 0.0020866 | 0.0020866 | 0.0020866 | 0.0 | 0.08 Other | | 0.2369 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 Neighbor list builds = 151 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899732 -127.93904 -127.93904 -217.92808 -86.308078 50.625932 -618.10209 -127.93904 0 899800 -127.94963 -127.94963 1.93512 4.065769 -0.078257453 1.8178485 -127.94963 0 899900 -127.94999 -127.94999 0.88493078 0.8229864 0.74277567 1.0890303 -127.94999 0 900000 -127.94999 -127.94999 -0.91533218 -1.6807883 -0.95553027 -0.10967791 -127.94999 0 900100 -127.95 -127.95 1.8875161 2.5144207 -0.47299305 3.6211205 -127.95 0 900200 -127.95 -127.95 -0.01189956 -0.045041225 0.038354292 -0.029011748 -127.95 0 900300 -127.95 -127.95 -0.073231013 -0.11866414 -0.027964439 -0.073064458 -127.95 0 900400 -127.95 -127.95 -0.016956854 -0.0042679595 -0.024163309 -0.022439293 -127.95 0 900500 -127.95 -127.95 -1.5829139e-05 -1.8336467e-05 -1.3168268e-05 -1.5982681e-05 -127.95 0 900600 -127.95 -127.95 7.9552888e-08 7.6679265e-08 8.8050703e-08 7.3928695e-08 -127.95 0 900700 -127.95 -127.95 2.3545255e-08 2.5983978e-09 5.950264e-08 8.5347261e-09 -127.95 0 900792 -127.95 -127.95 4.3160838e-10 4.377672e-09 -1.1970281e-09 -1.8858188e-09 -127.95 0 Loop time of 2.73576 on 1 procs for 1060 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 = -127.939044085 -127.949997845 -127.949997845 Force two-norm initial, final = 1.32353 1.0176e-11 Force max component initial, final = 1.27106 8.99668e-12 Final line search alpha, max atom move = 1 8.99668e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1249 | 2.1249 | 2.1249 | 0.0 | 77.67 Neigh | 0.16205 | 0.16205 | 0.16205 | 0.0 | 5.92 Comm | 0.16159 | 0.16159 | 0.16159 | 0.0 | 5.91 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.02 Modify | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 0.07 Other | | 0.2849 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 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 : 900792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900792 -128.02375 -128.02375 -179.15759 -120.63987 81.128717 -497.96163 -128.02375 0 900800 -128.02852 -128.02852 17.752572 14.488938 16.394687 22.374092 -128.02852 0 900900 -128.03076 -128.03076 2.2753854 -2.8094022 4.8503185 4.78524 -128.03076 0 901000 -128.03088 -128.03088 -0.98787339 -1.0432749 -0.53542886 -1.3849164 -128.03088 0 901100 -128.03088 -128.03088 0.34443143 0.4183688 0.302935 0.31199049 -128.03088 0 901200 -128.03088 -128.03088 0.13066451 -0.033200815 0.18787978 0.23731457 -128.03088 0 901300 -128.03088 -128.03088 -0.028763911 -0.25304271 0.019908548 0.14684243 -128.03088 0 901400 -128.03088 -128.03088 -0.0074206543 -0.1010996 0.21543833 -0.13660069 -128.03088 0 901500 -128.03088 -128.03088 0.044717546 0.029887028 -0.01054777 0.11481338 -128.03088 0 901600 -128.03088 -128.03088 0.039060266 0.061112842 0.18276466 -0.12669671 -128.03088 0 901658 -128.03088 -128.03088 0.015608775 0.007951333 0.0052051581 0.033669834 -128.03088 0 Loop time of 2.02405 on 1 procs for 866 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 = -128.023753136 -128.030879515 -128.030879515 Force two-norm initial, final = 1.09544 7.36857e-05 Force max component initial, final = 1.02345 6.92086e-05 Final line search alpha, max atom move = 1 6.92086e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4723 | 1.4723 | 1.4723 | 0.0 | 72.74 Neigh | 0.28807 | 0.28807 | 0.28807 | 0.0 | 14.23 Comm | 0.066044 | 0.066044 | 0.066044 | 0.0 | 3.26 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.02 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.07 Other | | 0.1957 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 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 : 901658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901658 -128.07905 -128.07905 -122.52805 -158.10688 114.16326 -323.64053 -128.07905 0 901700 -128.08175 -128.08175 -6.9274462 -7.8511421 -16.158815 3.2276185 -128.08175 0 901800 -128.08196 -128.08196 -0.13676356 2.1698745 -1.378287 -1.2018782 -128.08196 0 901900 -128.08196 -128.08196 0.85814517 0.50606482 1.0594867 1.008884 -128.08196 0 902000 -128.08196 -128.08196 -0.28739927 -0.26117862 -0.67704667 0.076027487 -128.08196 0 902100 -128.08196 -128.08196 0.0014558223 -2.457222e-05 -0.0046051797 0.0089972189 -128.08196 0 902200 -128.08196 -128.08196 0.00053143334 0.00018127457 0.00051361099 0.00089941448 -128.08196 0 902300 -128.08196 -128.08196 3.818288e-05 2.1863332e-05 3.5524573e-05 5.7160734e-05 -128.08196 0 902400 -128.08196 -128.08196 -2.5083218e-07 -2.4089359e-07 -2.6473921e-07 -2.4686373e-07 -128.08196 0 902455 -128.08196 -128.08196 9.4540148e-09 1.0784534e-08 7.0885183e-09 1.0488992e-08 -128.08196 0 Loop time of 1.67009 on 1 procs for 797 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 = -128.079050405 -128.081962941 -128.081962941 Force two-norm initial, final = 0.793064 3.46909e-11 Force max component initial, final = 0.664893 2.21532e-11 Final line search alpha, max atom move = 1 2.21532e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2777 | 1.2777 | 1.2777 | 0.0 | 76.51 Neigh | 0.15789 | 0.15789 | 0.15789 | 0.0 | 9.45 Comm | 0.068913 | 0.068913 | 0.068913 | 0.0 | 4.13 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.02 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.07 Other | | 0.1641 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 902455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902455 -128.09775 -128.09775 -38.663806 -164.47108 149.00038 -100.52072 -128.09775 0 902500 -128.09808 -128.09808 2.1457808 1.127378 2.2240752 3.0858892 -128.09808 0 902600 -128.0981 -128.0981 0.18154208 0.19926672 1.1121956 -0.76683603 -128.0981 0 902700 -128.0981 -128.0981 -0.034265855 -0.17634539 -0.11927643 0.19282425 -128.0981 0 902800 -128.0981 -128.0981 0.01404974 0.0076333758 -0.021645512 0.056161355 -128.0981 0 902900 -128.0981 -128.0981 0.0036595504 0.0038196496 -0.00019867135 0.0073576729 -128.0981 0 903000 -128.0981 -128.0981 -0.00011616211 -0.00013364749 -0.00012165395 -9.3184881e-05 -128.0981 0 903100 -128.0981 -128.0981 3.5206418e-06 -6.9967052e-08 1.4852567e-05 -4.2206748e-06 -128.0981 0 903200 -128.0981 -128.0981 -6.6502735e-09 -5.4723568e-08 3.0429568e-08 4.3431799e-09 -128.0981 0 903300 -128.0981 -128.0981 4.5458842e-09 3.4271292e-09 3.7939687e-09 6.4165546e-09 -128.0981 0 903322 -128.0981 -128.0981 6.3553368e-09 2.2829731e-09 8.3066037e-09 8.4764335e-09 -128.0981 0 Loop time of 1.72764 on 1 procs for 867 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 = -128.097749885 -128.098100483 -128.098100483 Force two-norm initial, final = 0.503065 2.96442e-11 Force max component initial, final = 0.337803 1.74099e-11 Final line search alpha, max atom move = 1 1.74099e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.485 | 1.485 | 1.485 | 0.0 | 85.95 Neigh | 0.055704 | 0.055704 | 0.055704 | 0.0 | 3.22 Comm | 0.051393 | 0.051393 | 0.051393 | 0.0 | 2.97 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.02 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.06 Other | | 0.1342 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 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 : 903322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903322 -128.08294 -128.08294 35.716873 -161.7974 170.07493 98.873088 -128.08294 0 903400 -128.08328 -128.08328 2.8438053 0.81358093 7.2498215 0.46801341 -128.08328 0 903500 -128.08328 -128.08328 0.03845686 0.19137472 -0.086578751 0.010574611 -128.08328 0 903600 -128.08328 -128.08328 -0.021854175 -0.04194597 -0.023907679 0.00029112241 -128.08328 0 903700 -128.08328 -128.08328 -0.00091346399 0.008673411 0.0012894435 -0.012703247 -128.08328 0 903800 -128.08328 -128.08328 -5.19442e-06 -9.1726488e-06 -1.8307875e-06 -4.5798237e-06 -128.08328 0 903900 -128.08328 -128.08328 -1.0737116e-09 -1.558608e-09 2.4643961e-09 -4.1269229e-09 -128.08328 0 903994 -128.08328 -128.08328 1.9709515e-09 2.8457481e-09 -2.1913131e-09 5.2584195e-09 -128.08328 0 Loop time of 1.45208 on 1 procs for 672 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 = -128.082944134 -128.083282693 -128.083282693 Force two-norm initial, final = 0.525602 1.337e-11 Force max component initial, final = 0.349285 1.0799e-11 Final line search alpha, max atom move = 1 1.0799e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0671 | 1.0671 | 1.0671 | 0.0 | 73.49 Neigh | 0.10273 | 0.10273 | 0.10273 | 0.0 | 7.07 Comm | 0.10523 | 0.10523 | 0.10523 | 0.0 | 7.25 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.07 Other | | 0.1757 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 903994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903994 -128.04645 -128.04645 92.092045 -143.61689 178.38401 241.50902 -128.04645 0 904000 -128.04743 -128.04743 38.029628 -98.370837 204.59828 7.8614411 -128.04743 0 904100 -128.04794 -128.04794 3.1962679 0.83777793 4.605185 4.1458409 -128.04794 0 904200 -128.04795 -128.04795 -0.025381213 -0.23029403 -0.051491216 0.20564161 -128.04795 0 904300 -128.04795 -128.04795 0.020702258 0.10725464 0.045431015 -0.090578878 -128.04795 0 904400 -128.04795 -128.04795 -0.0028486839 0.0021356224 -0.014482046 0.0038003713 -128.04795 0 904500 -128.04795 -128.04795 0.00073121002 -0.001019651 0.00053822835 0.0026750527 -128.04795 0 904600 -128.04795 -128.04795 0.0013123531 -0.0020634345 0.0039481068 0.0020523871 -128.04795 0 904700 -128.04795 -128.04795 0.00050870556 0.00052010214 0.00049397813 0.00051203642 -128.04795 0 904800 -128.04795 -128.04795 2.2486541e-07 2.8779812e-07 1.6731361e-07 2.1948449e-07 -128.04795 0 904845 -128.04795 -128.04795 1.2356151e-08 3.7303242e-08 3.689141e-08 -3.71262e-08 -128.04795 0 Loop time of 1.97245 on 1 procs for 851 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 = -128.046447659 -128.047954379 -128.047954379 Force two-norm initial, final = 0.694581 1.35036e-10 Force max component initial, final = 0.496024 7.66477e-11 Final line search alpha, max atom move = 1 7.66477e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6152 | 1.6152 | 1.6152 | 0.0 | 81.89 Neigh | 0.094924 | 0.094924 | 0.094924 | 0.0 | 4.81 Comm | 0.095473 | 0.095473 | 0.095473 | 0.0 | 4.84 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.02 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.07 Other | | 0.165 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 904845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904845 -128.0011 -128.0011 118.30364 -119.36991 163.09472 311.18612 -128.0011 0 904900 -128.00339 -128.00339 22.951367 25.222151 45.859256 -2.2273043 -128.00339 0 905000 -128.00346 -128.00346 -0.53146132 -0.54536206 0.65672736 -1.7057493 -128.00346 0 905100 -128.00346 -128.00346 -0.053626196 0.80788232 -0.72443132 -0.24432958 -128.00346 0 905200 -128.00346 -128.00346 0.2114196 0.29622169 -0.076673116 0.41471023 -128.00346 0 905300 -128.00346 -128.00346 -0.046152651 -0.049164524 -0.11608086 0.02678743 -128.00346 0 905400 -128.00346 -128.00346 0.00025055208 -0.0031843859 0.001148819 0.0027872231 -128.00346 0 905500 -128.00346 -128.00346 -0.00011385204 -0.0001597686 -8.5103576e-05 -9.6683946e-05 -128.00346 0 905540 -128.00346 -128.00346 1.5306248e-06 3.6027035e-06 4.4326521e-06 -3.4434811e-06 -128.00346 0 Loop time of 1.69421 on 1 procs for 695 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.00109836 -128.003463355 -128.003463355 Force two-norm initial, final = 0.778221 3.29666e-08 Force max component initial, final = 0.639246 9.10663e-09 Final line search alpha, max atom move = 1 9.10663e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3548 | 1.3548 | 1.3548 | 0.0 | 79.97 Neigh | 0.12034 | 0.12034 | 0.12034 | 0.0 | 7.10 Comm | 0.04804 | 0.04804 | 0.04804 | 0.0 | 2.84 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.06 Other | | 0.1697 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 905540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905540 -127.95606 -127.95606 117.77709 -100.89903 137.95581 316.2745 -127.95606 0 905600 -127.95833 -127.95833 -20.132726 -31.461828 -7.673935 -21.262415 -127.95833 0 905700 -127.95845 -127.95845 -0.39258955 -0.1062429 -0.59612257 -0.47540318 -127.95845 0 905800 -127.95845 -127.95845 -0.021076624 0.045531629 -0.078561513 -0.030199989 -127.95845 0 905900 -127.95845 -127.95845 -2.9679944e-05 -5.0521712e-05 -6.3723631e-05 2.5205513e-05 -127.95845 0 906000 -127.95845 -127.95845 -4.8957185e-08 -3.0411098e-07 -6.6079098e-08 2.2331852e-07 -127.95845 0 906042 -127.95845 -127.95845 -8.115297e-09 -8.3298185e-09 -1.000605e-10 -1.5916012e-08 -127.95845 0 Loop time of 1.44957 on 1 procs for 502 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 = -127.956064579 -127.958453419 -127.958453419 Force two-norm initial, final = 0.755578 6.83178e-11 Force max component initial, final = 0.649853 3.27011e-11 Final line search alpha, max atom move = 1 3.27011e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96034 | 0.96034 | 0.96034 | 0.0 | 66.25 Neigh | 0.30388 | 0.30388 | 0.30388 | 0.0 | 20.96 Comm | 0.047784 | 0.047784 | 0.047784 | 0.0 | 3.30 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.06 Other | | 0.1364 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 906042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906042 -127.91668 -127.91668 105.54652 -76.493824 113.10267 280.03072 -127.91668 0 906100 -127.91846 -127.91846 19.738732 3.1664188 37.65498 18.394797 -127.91846 0 906200 -127.91856 -127.91856 -0.43932455 8.4104367 10.658194 -20.386605 -127.91856 0 906300 -127.91856 -127.91856 -0.010904495 -0.022854787 -0.00036531259 -0.009493385 -127.91856 0 906400 -127.91856 -127.91856 -0.00011961907 -0.008891403 0.0047940566 0.0037384892 -127.91856 0 906500 -127.91856 -127.91856 0.0001638424 7.2514366e-06 0.00013538606 0.00034888969 -127.91856 0 906543 -127.91856 -127.91856 -2.3206885e-05 -2.8047132e-05 -2.3109691e-05 -1.8463832e-05 -127.91856 0 Loop time of 1.30905 on 1 procs for 501 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.916681136 -127.91856084 -127.91856084 Force two-norm initial, final = 0.65556 1.10558e-07 Force max component initial, final = 0.57552 5.76605e-08 Final line search alpha, max atom move = 1 5.76605e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0458 | 1.0458 | 1.0458 | 0.0 | 79.89 Neigh | 0.092694 | 0.092694 | 0.092694 | 0.0 | 7.08 Comm | 0.067079 | 0.067079 | 0.067079 | 0.0 | 5.12 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.03 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.07 Other | | 0.1022 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 906543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906543 -127.88585 -127.88585 81.348568 -56.737943 81.599479 219.18417 -127.88585 0 906600 -127.88697 -127.88697 -2.9024799 4.6086087 -5.3713774 -7.944671 -127.88697 0 906700 -127.88701 -127.88701 0.10220703 -0.074369522 0.39152716 -0.010536554 -127.88701 0 906800 -127.88701 -127.88701 -0.43004653 7.4789847e-05 -0.77782302 -0.51239137 -127.88701 0 906900 -127.88701 -127.88701 0.015632251 -0.22899606 0.15601556 0.11987725 -127.88701 0 907000 -127.88701 -127.88701 -0.0020474648 -0.0034510092 -0.00099073919 -0.0017006459 -127.88701 0 907100 -127.88701 -127.88701 -8.2827067e-06 0.00027749105 0.00023552697 -0.00053786614 -127.88701 0 907200 -127.88701 -127.88701 1.4702078e-06 4.979079e-07 6.494311e-07 3.2632844e-06 -127.88701 0 907300 -127.88701 -127.88701 -1.7071487e-07 -1.7742451e-07 -1.8457322e-07 -1.5014689e-07 -127.88701 0 907389 -127.88701 -127.88701 2.9903583e-10 -4.1409184e-10 -7.0947402e-10 2.0206734e-09 -127.88701 0 Loop time of 2.39504 on 1 procs for 846 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 = -127.885845613 -127.887012265 -127.887012265 Force two-norm initial, final = 0.506881 5.51277e-12 Force max component initial, final = 0.450566 4.15368e-12 Final line search alpha, max atom move = 1 4.15368e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9259 | 1.9259 | 1.9259 | 0.0 | 80.41 Neigh | 0.16135 | 0.16135 | 0.16135 | 0.0 | 6.74 Comm | 0.085624 | 0.085624 | 0.085624 | 0.0 | 3.58 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.02 Modify | 0.01704 | 0.01704 | 0.01704 | 0.0 | 0.71 Other | | 0.2047 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 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 : 907389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907389 -127.8651 -127.8651 55.957358 -34.756203 53.324832 149.30344 -127.8651 0 907400 -127.86552 -127.86552 25.759723 -39.739453 57.409708 59.608915 -127.86552 0 907500 -127.86564 -127.86564 -0.96028955 -2.1753741 0.75099989 -1.4564945 -127.86564 0 907600 -127.86564 -127.86564 0.13465677 0.15779884 -0.025934456 0.27210592 -127.86564 0 907700 -127.86564 -127.86564 0.077513082 0.054358141 0.25841268 -0.080231573 -127.86564 0 907800 -127.86564 -127.86564 -0.21206857 -0.29871474 -0.10488536 -0.2326056 -127.86564 0 907893 -127.86564 -127.86564 0.00032188865 -9.2505565e-05 0.002690219 -0.0016320475 -127.86564 0 Loop time of 0.948637 on 1 procs for 504 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 = -127.865096029 -127.865638585 -127.865638585 Force two-norm initial, final = 0.341894 8.08465e-06 Force max component initial, final = 0.306969 5.53167e-06 Final line search alpha, max atom move = 1 5.53167e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76819 | 0.76819 | 0.76819 | 0.0 | 80.98 Neigh | 0.062392 | 0.062392 | 0.062392 | 0.0 | 6.58 Comm | 0.034669 | 0.034669 | 0.034669 | 0.0 | 3.65 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.03 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.07 Other | | 0.08242 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 907893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907893 -127.85526 -127.85526 26.940566 -18.564481 26.482055 72.904125 -127.85526 0 907900 -127.85534 -127.85534 7.913419 -1.1019006 16.229263 8.6128947 -127.85534 0 908000 -127.85538 -127.85538 -0.056205556 -0.096128193 -0.10975331 0.03726483 -127.85538 0 908100 -127.85538 -127.85538 -0.010677778 -0.0096721297 -0.0087831065 -0.013578099 -127.85538 0 908200 -127.85538 -127.85538 -0.00099094321 -2.6034511e-05 -0.0029114628 -3.5332323e-05 -127.85538 0 908300 -127.85538 -127.85538 9.8981707e-08 1.7678555e-07 8.5356203e-08 3.4803371e-08 -127.85538 0 908400 -127.85538 -127.85538 -8.2351085e-09 -4.142042e-08 1.3182379e-08 3.5327149e-09 -127.85538 0 908500 -127.85538 -127.85538 -3.5483528e-10 -3.5523987e-10 1.5424919e-09 -2.2517579e-09 -127.85538 0 908528 -127.85538 -127.85538 1.12362e-08 6.941425e-09 1.5506295e-08 1.1260879e-08 -127.85538 0 Loop time of 1.58051 on 1 procs for 635 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 = -127.855255603 -127.85538413 -127.85538413 Force two-norm initial, final = 0.167878 4.22033e-11 Force max component initial, final = 0.14991 3.18865e-11 Final line search alpha, max atom move = 1 3.18865e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.215 | 1.215 | 1.215 | 0.0 | 76.88 Neigh | 0.11568 | 0.11568 | 0.11568 | 0.0 | 7.32 Comm | 0.086847 | 0.086847 | 0.086847 | 0.0 | 5.49 Output | 0.016627 | 0.016627 | 0.016627 | 0.0 | 1.05 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.07 Other | | 0.1452 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 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 : 908528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908528 -127.85646 -127.85646 -3.3331472 -0.36843348 -2.6341311 -6.996877 -127.85646 0 908600 -127.85646 -127.85646 -0.024566431 0.0092924578 0.022863597 -0.10585535 -127.85646 0 908700 -127.85646 -127.85646 -0.012964607 -0.014310709 -0.0073452191 -0.017237894 -127.85646 0 908797 -127.85646 -127.85646 7.2937827e-07 -2.8105188e-06 3.3537195e-06 1.6449341e-06 -127.85646 0 Loop time of 0.882918 on 1 procs for 269 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 = -127.856456301 -127.856457321 -127.856457321 Force two-norm initial, final = 0.0156846 2.08744e-08 Force max component initial, final = 0.0143882 6.89647e-09 Final line search alpha, max atom move = 1 6.89647e-09 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71991 | 0.71991 | 0.71991 | 0.0 | 81.54 Neigh | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.20 Comm | 0.036201 | 0.036201 | 0.036201 | 0.0 | 4.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.05 Other | | 0.1244 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 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 : 908797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908797 -127.8687 -127.8687 -31.881662 17.774053 -29.122533 -84.296505 -127.8687 0 908800 -127.86872 -127.86872 11.274365 -29.117579 23.231934 39.708741 -127.86872 0 908900 -127.86887 -127.86887 -0.28416516 3.4485258 -0.59527454 -3.7057468 -127.86887 0 909000 -127.86887 -127.86887 0.11973359 0.14384188 -0.01378905 0.22914792 -127.86887 0 909100 -127.86887 -127.86887 0.001795321 -0.001958439 0.0019396058 0.005404796 -127.86887 0 909200 -127.86887 -127.86887 -9.7034356e-05 -8.3184187e-05 -6.7141268e-05 -0.00014077761 -127.86887 0 909300 -127.86887 -127.86887 -2.106413e-06 -1.6834892e-06 -2.1931794e-06 -2.4425705e-06 -127.86887 0 909400 -127.86887 -127.86887 1.08028e-09 -3.5748287e-09 -2.5203758e-09 9.3360445e-09 -127.86887 0 909425 -127.86887 -127.86887 -2.4132562e-09 7.74087e-09 -2.6708001e-09 -1.2309838e-08 -127.86887 0 Loop time of 1.25952 on 1 procs for 628 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 = -127.868700261 -127.868873707 -127.868873707 Force two-norm initial, final = 0.191397 4.16429e-11 Force max component initial, final = 0.173344 2.53137e-11 Final line search alpha, max atom move = 1 2.53137e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0035 | 1.0035 | 1.0035 | 0.0 | 79.67 Neigh | 0.083136 | 0.083136 | 0.083136 | 0.0 | 6.60 Comm | 0.055482 | 0.055482 | 0.055482 | 0.0 | 4.41 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.06 Other | | 0.1163 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 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 : 909425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909425 -127.89164 -127.89164 -54.609068 42.614001 -54.160202 -152.281 -127.89164 0 909500 -127.89222 -127.89222 -0.59723714 0.38805309 -1.1941275 -0.98563697 -127.89222 0 909600 -127.89224 -127.89224 -0.57003646 0.2811302 -0.40720448 -1.5840351 -127.89224 0 909700 -127.89224 -127.89224 0.39100003 0.049513022 0.62965261 0.49383446 -127.89224 0 909800 -127.89224 -127.89224 0.30381689 0.075594243 0.48591697 0.34993946 -127.89224 0 909900 -127.89224 -127.89224 -0.030038051 -0.018069815 -0.090516046 0.018471709 -127.89224 0 910000 -127.89224 -127.89224 -0.0098973892 -0.00072945894 -0.027194327 -0.0017683818 -127.89224 0 910100 -127.89224 -127.89224 -0.011424396 -0.023205098 0.0044791092 -0.015547198 -127.89224 0 910106 -127.89224 -127.89224 -0.0011031753 0.0048759198 -0.0039124739 -0.0042729717 -127.89224 0 Loop time of 1.44443 on 1 procs for 681 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 = -127.891640978 -127.892241603 -127.892241603 Force two-norm initial, final = 0.351975 2.15268e-05 Force max component initial, final = 0.313123 1.00243e-05 Final line search alpha, max atom move = 1 1.00243e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 82.17 Neigh | 0.094185 | 0.094185 | 0.094185 | 0.0 | 6.52 Comm | 0.047737 | 0.047737 | 0.047737 | 0.0 | 3.30 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.06 Other | | 0.1143 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51918 ave 51918 max 51918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51918 Ave neighs/atom = 447.569 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 : 910106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910106 -127.9244 -127.9244 -81.199269 54.00441 -80.389314 -217.2129 -127.9244 0 910200 -127.92559 -127.92559 -0.55094369 -1.4462741 1.6582103 -1.8647673 -127.92559 0 910300 -127.92562 -127.92562 1.083388 2.2332405 0.69281309 0.32411047 -127.92562 0 910400 -127.92562 -127.92562 -0.54839978 -0.20929887 0.013704849 -1.4496053 -127.92562 0 910500 -127.92562 -127.92562 -0.019318982 0.05142465 -0.075167936 -0.034213659 -127.92562 0 910600 -127.92562 -127.92562 0.033106294 -0.0035672166 0.069271527 0.03361457 -127.92562 0 910700 -127.92562 -127.92562 -0.00013268143 0.0080547447 0.0051695854 -0.013622374 -127.92562 0 910791 -127.92562 -127.92562 -0.0011726881 -0.0040806775 0.0026052003 -0.0020425871 -127.92562 0 Loop time of 2.28872 on 1 procs for 685 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 = -127.924397966 -127.925624736 -127.925624736 Force two-norm initial, final = 0.500635 1.88651e-05 Force max component initial, final = 0.446582 8.38765e-06 Final line search alpha, max atom move = 1 8.38765e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8083 | 1.8083 | 1.8083 | 0.0 | 79.01 Neigh | 0.13717 | 0.13717 | 0.13717 | 0.0 | 5.99 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 4.38 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.05 Other | | 0.2416 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910791 -127.96512 -127.96512 -97.362343 74.883965 -104.29362 -262.67737 -127.96512 0 910800 -127.96635 -127.96635 -21.725068 -15.662465 -15.197512 -34.315226 -127.96635 0 910900 -127.96694 -127.96694 -4.8633339 -0.48990555 -5.0998673 -9.0002288 -127.96694 0 911000 -127.96698 -127.96698 -0.38633634 1.3635983 -3.5403581 1.0177508 -127.96698 0 911100 -127.96698 -127.96698 -0.055714069 -0.12246632 -0.36833658 0.3236607 -127.96698 0 911200 -127.96698 -127.96698 -0.11998614 -0.25246163 -0.083866036 -0.023630766 -127.96698 0 911300 -127.96698 -127.96698 -0.018862941 -0.041766995 0.042922973 -0.0577448 -127.96698 0 911400 -127.96698 -127.96698 -0.0038517238 -0.0016381713 -0.017844123 0.0079271225 -127.96698 0 911500 -127.96698 -127.96698 -0.002460555 -0.023384831 0.024279539 -0.0082763728 -127.96698 0 911600 -127.96698 -127.96698 -0.00071466857 0.0013279014 0.00031341423 -0.0037853213 -127.96698 0 911649 -127.96698 -127.96698 -0.00016109035 -0.000210253 -0.00015195987 -0.00012105817 -127.96698 0 Loop time of 2.498 on 1 procs for 858 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 = -127.965120414 -127.966976549 -127.966976549 Force two-norm initial, final = 0.615307 5.98008e-07 Force max component initial, final = 0.539956 4.32055e-07 Final line search alpha, max atom move = 1 4.32055e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9139 | 1.9139 | 1.9139 | 0.0 | 76.62 Neigh | 0.1723 | 0.1723 | 0.1723 | 0.0 | 6.90 Comm | 0.082989 | 0.082989 | 0.082989 | 0.0 | 3.32 Output | 0.012499 | 0.012499 | 0.012499 | 0.0 | 0.50 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.06 Other | | 0.3149 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52050 ave 52050 max 52050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52050 Ave neighs/atom = 448.707 Neighbor list builds = 129 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911649 -128.01043 -128.01043 -108.30783 94.286615 -127.59455 -291.61556 -128.01043 0 911700 -128.01258 -128.01258 -2.562004 -2.734244 -3.1621847 -1.7895833 -128.01258 0 911800 -128.0127 -128.0127 1.023806 2.3424063 2.7063217 -1.9773099 -128.0127 0 911900 -128.0127 -128.0127 0.97569744 1.5736885 0.74080751 0.6125963 -128.0127 0 912000 -128.01271 -128.01271 0.66534067 0.69346993 0.64513637 0.65741571 -128.01271 0 912100 -128.01271 -128.01271 0.021073757 0.028414261 0.063798971 -0.028991961 -128.01271 0 912200 -128.01271 -128.01271 0.035857857 0.016989691 0.010986067 0.079597813 -128.01271 0 912300 -128.01271 -128.01271 0.059147704 0.067273203 0.064006143 0.046163768 -128.01271 0 912400 -128.01271 -128.01271 -9.0177585e-05 -0.00052810437 0.00012433583 0.00013323578 -128.01271 0 Loop time of 1.88766 on 1 procs for 751 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 = -128.010429455 -128.012708241 -128.012708241 Force two-norm initial, final = 0.697525 5.08185e-06 Force max component initial, final = 0.59931 1.12303e-06 Final line search alpha, max atom move = 1 1.12303e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3978 | 1.3978 | 1.3978 | 0.0 | 74.05 Neigh | 0.18019 | 0.18019 | 0.18019 | 0.0 | 9.55 Comm | 0.11913 | 0.11913 | 0.11913 | 0.0 | 6.31 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.02 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.07 Other | | 0.1888 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 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 : 912400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912400 -128.05465 -128.05465 -104.04053 114.92155 -147.87761 -279.16553 -128.05465 0 912500 -128.05676 -128.05676 -4.8797633 -2.8288319 -7.0967295 -4.7137284 -128.05676 0 912600 -128.05677 -128.05677 -0.28313737 -0.24106596 -0.40291483 -0.20543131 -128.05677 0 912700 -128.05677 -128.05677 0.0654601 0.15101702 -0.023914037 0.069277313 -128.05677 0 912800 -128.05677 -128.05677 -0.00022328613 0.020046766 -0.015338673 -0.0053779505 -128.05677 0 912900 -128.05677 -128.05677 -0.025569477 -0.038249754 -0.044255301 0.0057966251 -128.05677 0 913000 -128.05677 -128.05677 -0.00036425304 0.0011511499 0.00063685307 -0.0028807621 -128.05677 0 913100 -128.05677 -128.05677 -9.6597343e-05 -4.5419605e-05 -0.00056390933 0.00031953691 -128.05677 0 913200 -128.05677 -128.05677 -6.1738973e-09 -1.4490322e-06 -1.8163066e-06 3.2468171e-06 -128.05677 0 913300 -128.05677 -128.05677 -3.7994971e-11 2.26994e-10 7.3675972e-10 -1.0777386e-09 -128.05677 0 913308 -128.05677 -128.05677 2.8710044e-09 4.5282771e-09 1.6988461e-09 2.38589e-09 -128.05677 0 Loop time of 1.52555 on 1 procs for 908 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 = -128.054645945 -128.056773601 -128.056773601 Force two-norm initial, final = 0.70471 1.33541e-11 Force max component initial, final = 0.573586 9.30005e-12 Final line search alpha, max atom move = 1 9.30005e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2054 | 1.2054 | 1.2054 | 0.0 | 79.01 Neigh | 0.10993 | 0.10993 | 0.10993 | 0.0 | 7.21 Comm | 0.06317 | 0.06317 | 0.06317 | 0.0 | 4.14 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.03 Modify | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 0.09 Other | | 0.1453 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52063 ave 52063 max 52063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52063 Ave neighs/atom = 448.819 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 : 913308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913308 -128.08863 -128.08863 -76.77611 138.25611 -161.32048 -207.26396 -128.08863 0 913400 -128.08986 -128.08986 -1.7109827 -0.19061345 -3.2532983 -1.6890365 -128.08986 0 913500 -128.08988 -128.08988 -0.042120047 0.034879908 -0.15358288 -0.0076571736 -128.08988 0 913600 -128.08988 -128.08988 -0.13176366 -0.18708917 -0.29474702 0.086545216 -128.08988 0 913700 -128.08988 -128.08988 -0.019776817 -0.016004718 0.016993612 -0.060319346 -128.08988 0 913800 -128.08988 -128.08988 0.061142277 0.085189672 0.041421772 0.056815387 -128.08988 0 913900 -128.08988 -128.08988 -0.033660853 -0.048736938 -0.043818318 -0.0084273022 -128.08988 0 914000 -128.08988 -128.08988 0.00095837712 0.00041088322 0.0060416737 -0.0035774256 -128.08988 0 914078 -128.08988 -128.08988 -0.021033466 -0.022276256 -0.036376895 -0.0044472466 -128.08988 0 Loop time of 1.90181 on 1 procs for 770 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 = -128.088631057 -128.089877887 -128.089877887 Force two-norm initial, final = 0.618903 9.35099e-05 Force max component initial, final = 0.425758 7.47275e-05 Final line search alpha, max atom move = 1 7.47275e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4302 | 1.4302 | 1.4302 | 0.0 | 75.20 Neigh | 0.11738 | 0.11738 | 0.11738 | 0.0 | 6.17 Comm | 0.089809 | 0.089809 | 0.089809 | 0.0 | 4.72 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.02 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.07 Other | | 0.2629 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52055 ave 52055 max 52055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52055 Ave neighs/atom = 448.75 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914078 -128.10043 -128.10043 -24.728609 159.04789 -163.75348 -69.480237 -128.10043 0 914100 -128.10063 -128.10063 -5.3829141 -0.89018189 -8.321557 -6.9370034 -128.10063 0 914200 -128.10064 -128.10064 0.23789598 0.20104792 0.36093808 0.15170195 -128.10064 0 914300 -128.10064 -128.10064 -0.0027865638 -0.012744129 -0.067981011 0.072365449 -128.10064 0 914400 -128.10064 -128.10064 0.016977578 0.029551701 -0.011546562 0.032927595 -128.10064 0 914500 -128.10064 -128.10064 -6.2591205e-05 -0.00035980261 -0.00073355435 0.00090558334 -128.10064 0 914600 -128.10064 -128.10064 1.3291513e-08 1.0539327e-06 -1.5670194e-06 5.5296116e-07 -128.10064 0 914648 -128.10064 -128.10064 -2.8772479e-09 1.1953928e-08 -6.5731382e-08 4.514571e-08 -128.10064 0 Loop time of 1.13943 on 1 procs for 570 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 = -128.10042895 -128.100644191 -128.100644191 Force two-norm initial, final = 0.491397 7.74968e-10 Force max component initial, final = 0.336325 1.80236e-10 Final line search alpha, max atom move = 1 1.80236e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92437 | 0.92437 | 0.92437 | 0.0 | 81.13 Neigh | 0.057877 | 0.057877 | 0.057877 | 0.0 | 5.08 Comm | 0.038653 | 0.038653 | 0.038653 | 0.0 | 3.39 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.07 Other | | 0.1175 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52065 ave 52065 max 52065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52065 Ave neighs/atom = 448.836 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 : 914648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914648 -128.07869 -128.07869 53.223227 171.13172 -151.44297 139.98092 -128.07869 0 914700 -128.07924 -128.07924 -1.0945056 -2.8957655 0.43585731 -0.82360867 -128.07924 0 914800 -128.07926 -128.07926 -0.52502262 -2.1771728 0.32529009 0.27681487 -128.07926 0 914900 -128.07927 -128.07927 -0.033920236 -0.10419399 0.10390698 -0.1014737 -128.07927 0 915000 -128.07927 -128.07927 -0.064662302 0.0018251217 -0.043255393 -0.15255664 -128.07927 0 915100 -128.07927 -128.07927 -0.00040218073 0.0014128996 -0.0013879659 -0.0012314759 -128.07927 0 915200 -128.07927 -128.07927 -7.2725846e-07 -1.5077419e-05 1.8321326e-05 -5.4256824e-06 -128.07927 0 915298 -128.07927 -128.07927 -2.0723604e-08 -1.3722982e-08 -5.4022309e-09 -4.3045597e-08 -128.07927 0 Loop time of 1.42551 on 1 procs for 650 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 = -128.078687366 -128.079265952 -128.079265952 Force two-norm initial, final = 0.555099 1.05682e-10 Force max component initial, final = 0.351461 8.84021e-11 Final line search alpha, max atom move = 1 8.84021e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1736 | 1.1736 | 1.1736 | 0.0 | 82.33 Neigh | 0.066783 | 0.066783 | 0.066783 | 0.0 | 4.68 Comm | 0.058574 | 0.058574 | 0.058574 | 0.0 | 4.11 Output | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.06 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.07 Other | | 0.1247 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52089 ave 52089 max 52089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52089 Ave neighs/atom = 449.043 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 : 915298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915298 -128.01918 -128.01918 143.10311 165.33501 -126.2196 390.19391 -128.01918 0 915300 -128.01944 -128.01944 -2.2941922 10.405508 36.788917 -54.077001 -128.01944 0 915400 -128.02286 -128.02286 -5.7152336 -16.316998 24.346639 -25.175341 -128.02286 0 915500 -128.02291 -128.02291 8.0269128 14.643291 13.333752 -3.8963048 -128.02291 0 915600 -128.02292 -128.02292 0.014434543 -0.023811199 0.079955498 -0.012840669 -128.02292 0 915700 -128.02292 -128.02292 0.010282246 0.10166319 -0.022118676 -0.048697776 -128.02292 0 915800 -128.02292 -128.02292 4.5418662e-05 6.9988361e-05 2.8354911e-05 3.7912713e-05 -128.02292 0 915900 -128.02292 -128.02292 8.386609e-07 1.9296229e-06 2.3276384e-06 -1.7412786e-06 -128.02292 0 915943 -128.02292 -128.02292 4.8477678e-10 -2.2696254e-08 5.149513e-08 -2.7344546e-08 -128.02292 0 Loop time of 1.51446 on 1 procs for 645 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 = -128.019177339 -128.022915772 -128.022915772 Force two-norm initial, final = 0.930157 3.65122e-10 Force max component initial, final = 0.801443 1.05819e-10 Final line search alpha, max atom move = 1 1.05819e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1387 | 1.1387 | 1.1387 | 0.0 | 75.19 Neigh | 0.14309 | 0.14309 | 0.14309 | 0.0 | 9.45 Comm | 0.067015 | 0.067015 | 0.067015 | 0.0 | 4.43 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.02 Modify | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 0.12 Other | | 0.1634 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 Neighbor list builds = 110 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 : 915943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915943 -127.92913 -127.92913 226.66404 143.31566 -90.850628 627.5271 -127.92913 0 916000 -127.93769 -127.93769 15.01075 -5.2330785 -26.15785 76.423179 -127.93769 0 916100 -127.938 -127.938 1.0237615 -2.9796717 0.12971785 5.9212384 -127.938 0 916200 -127.93801 -127.93801 0.22777665 -0.1541827 0.29313286 0.5443798 -127.93801 0 916300 -127.93801 -127.93801 1.1623228 -0.73904991 1.3276406 2.8983778 -127.93801 0 916400 -127.93801 -127.93801 0.14128857 0.0090431974 0.066878882 0.34794363 -127.93801 0 916500 -127.93801 -127.93801 -0.018231648 -0.00094657044 -0.11575037 0.062001992 -127.93801 0 916600 -127.93801 -127.93801 -0.025874416 0.017775402 0.040266885 -0.13566553 -127.93801 0 916700 -127.93801 -127.93801 -0.020795125 -0.018961643 -0.021702891 -0.021720842 -127.93801 0 916800 -127.93801 -127.93801 -0.0010046289 0.00776103 -0.00048072661 -0.01029419 -127.93801 0 916900 -127.93801 -127.93801 -0.00012458084 0.00029029258 0.00044942497 -0.0011134601 -127.93801 0 917000 -127.93801 -127.93801 7.5409347e-06 -1.2439464e-07 4.0727919e-06 1.8674407e-05 -127.93801 0 917100 -127.93801 -127.93801 -2.9334195e-09 -4.702085e-09 1.3024071e-09 -5.4005806e-09 -127.93801 0 917180 -127.93801 -127.93801 5.4905222e-09 3.0571523e-09 3.802605e-09 9.6118091e-09 -127.93801 0 Loop time of 3.42133 on 1 procs for 1237 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.929130097 -127.938008648 -127.938008648 Force two-norm initial, final = 1.37288 2.35227e-11 Force max component initial, final = 1.28927 1.97455e-11 Final line search alpha, max atom move = 1 1.97455e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6364 | 2.6364 | 2.6364 | 0.0 | 77.06 Neigh | 0.23706 | 0.23706 | 0.23706 | 0.0 | 6.93 Comm | 0.21046 | 0.21046 | 0.21046 | 0.0 | 6.15 Output | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.02 Modify | 0.0022256 | 0.0022256 | 0.0022256 | 0.0 | 0.07 Other | | 0.3344 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52043 ave 52043 max 52043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52043 Ave neighs/atom = 448.647 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917180 -127.82309 -127.82309 279.76342 105.19752 -60.039244 794.132 -127.82309 0 917200 -127.83459 -127.83459 115.54778 83.886078 53.956453 208.80082 -127.83459 0 917300 -127.83631 -127.83631 4.0770293 7.2816262 17.062972 -12.11351 -127.83631 0 917400 -127.83642 -127.83642 0.13461554 3.1848144 -1.0838496 -1.6971182 -127.83642 0 917500 -127.83642 -127.83642 -0.53030408 -0.86811252 0.030568209 -0.75336793 -127.83642 0 917600 -127.83642 -127.83642 0.018300737 0.033185757 -0.034317914 0.056034368 -127.83642 0 917700 -127.83642 -127.83642 0.00025740155 0.00018856554 0.00029650688 0.00028713222 -127.83642 0 917702 -127.83642 -127.83642 4.6193647e-05 0.0018071504 -0.0019959326 0.00032736312 -127.83642 0 Loop time of 1.11737 on 1 procs for 522 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 = -127.823086239 -127.836422299 -127.836422299 Force two-norm initial, final = 1.69778 5.64983e-06 Force max component initial, final = 1.63229 4.10493e-06 Final line search alpha, max atom move = 1 4.10493e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81898 | 0.81898 | 0.81898 | 0.0 | 73.30 Neigh | 0.15613 | 0.15613 | 0.15613 | 0.0 | 13.97 Comm | 0.046169 | 0.046169 | 0.046169 | 0.0 | 4.13 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.03 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.07 Other | | 0.09495 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 153 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917702 -127.71451 -127.71451 296.88575 66.00943 -36.339992 860.9878 -127.71451 0 917800 -127.72965 -127.72965 2.3010152 -14.060312 -17.874244 38.837601 -127.72965 0 917900 -127.72979 -127.72979 -0.41335798 -0.16358817 -2.5328259 1.4563401 -127.72979 0 918000 -127.72979 -127.72979 -1.1367933 -1.76761 -1.0784063 -0.56436368 -127.72979 0 918100 -127.72979 -127.72979 0.0052680976 -0.018998159 -0.0083321623 0.043134614 -127.72979 0 918200 -127.72979 -127.72979 -0.0071976856 0.0026526607 0.038487793 -0.062733511 -127.72979 0 918300 -127.72979 -127.72979 -0.010943308 -0.0061147722 -0.018578163 -0.0081369884 -127.72979 0 918400 -127.72979 -127.72979 0.00010050812 -0.0007908867 0.00034182555 0.0007505855 -127.72979 0 918500 -127.72979 -127.72979 -7.4088552e-07 2.4032572e-05 -1.5683949e-05 -1.0571279e-05 -127.72979 0 918600 -127.72979 -127.72979 -5.0759774e-09 8.4709967e-09 -6.4801509e-09 -1.7218778e-08 -127.72979 0 918697 -127.72979 -127.72979 -5.3778358e-09 -2.0449007e-09 -9.7399309e-09 -4.3486757e-09 -127.72979 0 Loop time of 2.20693 on 1 procs for 995 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 = -127.71451374 -127.729793242 -127.729793242 Force two-norm initial, final = 1.82765 2.34987e-11 Force max component initial, final = 1.77069 2.00428e-11 Final line search alpha, max atom move = 1 2.00428e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7139 | 1.7139 | 1.7139 | 0.0 | 77.66 Neigh | 0.14763 | 0.14763 | 0.14763 | 0.0 | 6.69 Comm | 0.094854 | 0.094854 | 0.094854 | 0.0 | 4.30 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.02 Modify | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.07 Other | | 0.2485 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918697 -127.61164 -127.61164 287.28362 23.780873 -19.734974 857.80495 -127.61164 0 918700 -127.61314 -127.61314 276.13475 137.53011 111.71132 579.16281 -127.61314 0 918800 -127.62636 -127.62636 14.812382 -23.987983 52.227599 16.197531 -127.62636 0 918900 -127.62657 -127.62657 -0.20854728 0.053006093 -2.6046182 1.9259703 -127.62657 0 919000 -127.62657 -127.62657 -0.57990317 1.4495529 -4.5452795 1.3560171 -127.62657 0 919100 -127.62657 -127.62657 -0.00068197356 -0.0090126365 0.010716565 -0.0037498493 -127.62657 0 919200 -127.62657 -127.62657 -0.00036575068 -0.000328185 -0.00016459604 -0.000604471 -127.62657 0 919300 -127.62657 -127.62657 0.00017539007 0.0011556925 -0.00035961915 -0.00026990319 -127.62657 0 919400 -127.62657 -127.62657 -3.9196452e-06 -1.5408212e-06 4.926848e-06 -1.5144962e-05 -127.62657 0 919500 -127.62657 -127.62657 4.0918968e-08 5.7128133e-08 1.0769465e-07 -4.2065878e-08 -127.62657 0 919558 -127.62657 -127.62657 4.9333627e-09 1.0217269e-08 2.3056803e-09 2.2771391e-09 -127.62657 0 Loop time of 2.41368 on 1 procs for 861 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.611637783 -127.626571747 -127.626571747 Force two-norm initial, final = 1.8153 2.24043e-11 Force max component initial, final = 1.76523 2.10413e-11 Final line search alpha, max atom move = 1 2.10413e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8627 | 1.8627 | 1.8627 | 0.0 | 77.17 Neigh | 0.23515 | 0.23515 | 0.23515 | 0.0 | 9.74 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 4.21 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.05 Other | | 0.2127 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51820 ave 51820 max 51820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51820 Ave neighs/atom = 446.724 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919558 -127.51851 -127.51851 268.15 1.3338529 -8.5840154 811.70016 -127.51851 0 919600 -127.53082 -127.53082 -21.454968 -25.46566 -17.686657 -21.212587 -127.53082 0 919700 -127.53164 -127.53164 -1.5698729 0.82105986 2.2623172 -7.7929957 -127.53164 0 919800 -127.53164 -127.53164 -0.41272509 -1.5574832 -0.27536248 0.59467044 -127.53164 0 919900 -127.53165 -127.53165 0.41566698 -0.13601822 0.96675948 0.41625968 -127.53165 0 920000 -127.53165 -127.53165 -0.070214368 -0.016843504 -0.13521193 -0.058587665 -127.53165 0 920100 -127.53165 -127.53165 -0.019269468 -0.023308581 -0.02781041 -0.0066894135 -127.53165 0 920200 -127.53165 -127.53165 0.024397193 -0.0029709199 0.064615607 0.011546891 -127.53165 0 920300 -127.53165 -127.53165 0.043833852 0.085439404 -0.0041245369 0.050186689 -127.53165 0 920400 -127.53165 -127.53165 5.7724933e-05 5.7348426e-05 -2.2672572e-05 0.00013849895 -127.53165 0 920500 -127.53165 -127.53165 3.8963555e-07 7.7941532e-07 2.3814504e-06 -1.9919591e-06 -127.53165 0 920600 -127.53165 -127.53165 3.5328e-07 1.5668043e-07 1.6595392e-07 7.3720565e-07 -127.53165 0 920615 -127.53165 -127.53165 1.1223403e-08 1.1973165e-08 1.0235119e-08 1.1461925e-08 -127.53165 0 Loop time of 2.12546 on 1 procs for 1057 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.518508646 -127.531646451 -127.531646451 Force two-norm initial, final = 1.7162 9.66452e-11 Force max component initial, final = 1.6714 2.46719e-11 Final line search alpha, max atom move = 1 2.46719e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7076 | 1.7076 | 1.7076 | 0.0 | 80.34 Neigh | 0.11969 | 0.11969 | 0.11969 | 0.0 | 5.63 Comm | 0.077478 | 0.077478 | 0.077478 | 0.0 | 3.65 Output | 0.0026944 | 0.0026944 | 0.0026944 | 0.0 | 0.13 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.08 Other | | 0.2164 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51751 ave 51751 max 51751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51751 Ave neighs/atom = 446.129 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 : 920615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920615 -127.43651 -127.43651 240.77 -13.952735 -2.4703512 738.73309 -127.43651 0 920700 -127.44722 -127.44722 -21.583153 -4.6807847 -57.769255 -2.2994191 -127.44722 0 920800 -127.44732 -127.44732 -0.9505545 -2.3843465 4.5356501 -5.0029671 -127.44732 0 920900 -127.44733 -127.44733 -1.2662403 -1.0269351 -1.1334513 -1.6383344 -127.44733 0 921000 -127.44733 -127.44733 0.052894114 0.040053395 0.070159959 0.048468986 -127.44733 0 921100 -127.44733 -127.44733 -0.00017270508 -0.00033565805 -0.00077782706 0.00059536988 -127.44733 0 921200 -127.44733 -127.44733 -4.030916e-05 7.6991175e-05 0.00034987967 -0.00054779832 -127.44733 0 921300 -127.44733 -127.44733 -2.0430908e-05 0.00012147788 -0.00024046537 5.7694773e-05 -127.44733 0 921400 -127.44733 -127.44733 -9.1283834e-08 -4.9636142e-09 -2.3732583e-08 -2.4515531e-07 -127.44733 0 921500 -127.44733 -127.44733 -4.907914e-09 -3.4742992e-09 -6.1263862e-09 -5.1230567e-09 -127.44733 0 921589 -127.44733 -127.44733 3.9977451e-09 2.4993446e-09 2.2940532e-11 9.4709502e-09 -127.44733 0 Loop time of 2.2024 on 1 procs for 974 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 = -127.436508859 -127.447327274 -127.447327274 Force two-norm initial, final = 1.56158 2.12394e-11 Force max component initial, final = 1.52207 1.95134e-11 Final line search alpha, max atom move = 1 1.95134e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6102 | 1.6102 | 1.6102 | 0.0 | 73.11 Neigh | 0.19504 | 0.19504 | 0.19504 | 0.0 | 8.86 Comm | 0.091549 | 0.091549 | 0.091549 | 0.0 | 4.16 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.02 Modify | 0.022944 | 0.022944 | 0.022944 | 0.0 | 1.04 Other | | 0.2823 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51694 ave 51694 max 51694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51694 Ave neighs/atom = 445.638 Neighbor list builds = 155 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921589 -127.44091 -127.44091 16.410458 3.9104382 -6.0577868 51.378723 -127.44091 0 921600 -127.44096 -127.44096 -1.8096949 -1.2027785 -2.782178 -1.4441282 -127.44096 0 921700 -127.44097 -127.44097 -1.462151 -3.0860611 -1.0456149 -0.25477717 -127.44097 0 921800 -127.44097 -127.44097 0.00051899228 0.00049060985 0.0050775567 -0.0040111897 -127.44097 0 921900 -127.44097 -127.44097 -5.0844597e-05 -0.00010198719 -5.585522e-05 5.3086145e-06 -127.44097 0 921905 -127.44097 -127.44097 -0.0085986255 -0.009324019 -0.008414045 -0.0080578125 -127.44097 0 Loop time of 0.765366 on 1 procs for 316 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 = -127.440907985 -127.440967474 -127.440967474 Force two-norm initial, final = 0.109596 3.08444e-05 Force max component initial, final = 0.10592 1.92228e-05 Final line search alpha, max atom move = 1 1.92228e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64763 | 0.64763 | 0.64763 | 0.0 | 84.62 Neigh | 0.029051 | 0.029051 | 0.029051 | 0.0 | 3.80 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 2.89 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.06 Other | | 0.06592 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51682 ave 51682 max 51682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51682 Ave neighs/atom = 445.534 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921905 -127.35976 -127.35976 209.32209 -23.184049 -0.73305081 651.88336 -127.35976 0 922000 -127.36808 -127.36808 3.2430469 29.965397 -6.3152796 -13.920977 -127.36808 0 922100 -127.36816 -127.36816 0.53026811 6.1509696 -1.0315578 -3.5286075 -127.36816 0 922200 -127.36816 -127.36816 -3.9344243 -0.1579504 -5.2621374 -6.383185 -127.36816 0 922300 -127.36816 -127.36816 -0.0025004485 -0.069532244 0.0020993894 0.059931509 -127.36816 0 922400 -127.36816 -127.36816 0.021114891 0.022532442 0.010962577 0.029849653 -127.36816 0 922500 -127.36816 -127.36816 -0.022928284 0.0014761103 -0.016678865 -0.053582097 -127.36816 0 922600 -127.36816 -127.36816 -0.00095206398 -0.0079918105 0.0028499706 0.002285648 -127.36816 0 922700 -127.36816 -127.36816 -1.9038947e-05 -4.6702844e-06 -1.2740622e-05 -3.9705934e-05 -127.36816 0 922800 -127.36816 -127.36816 -1.1288795e-07 9.0603788e-07 -7.4175748e-07 -5.0294427e-07 -127.36816 0 922889 -127.36816 -127.36816 -2.8012706e-09 -3.5453726e-09 -1.4999336e-09 -3.3585055e-09 -127.36816 0 Loop time of 1.90979 on 1 procs for 984 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 = -127.359760845 -127.368162805 -127.368162805 Force two-norm initial, final = 1.37822 1.57394e-11 Force max component initial, final = 1.34396 7.31357e-12 Final line search alpha, max atom move = 1 7.31357e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 68.98 Neigh | 0.28963 | 0.28963 | 0.28963 | 0.0 | 15.17 Comm | 0.064164 | 0.064164 | 0.064164 | 0.0 | 3.36 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.06 Other | | 0.2371 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51682 ave 51682 max 51682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51682 Ave neighs/atom = 445.534 Neighbor list builds = 148 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922889 -127.30056 -127.30056 175.26445 -29.925805 1.1031422 554.61601 -127.30056 0 922900 -127.3055 -127.3055 -33.731552 -64.457264 -21.952236 -14.785156 -127.3055 0 923000 -127.30668 -127.30668 -3.4746451 -12.450449 7.4624771 -5.4359634 -127.30668 0 923100 -127.30671 -127.30671 -0.028697766 -0.12187211 -0.60400661 0.63978542 -127.30671 0 923200 -127.30671 -127.30671 -0.23127424 0.17276515 -0.51516837 -0.35141951 -127.30671 0 923300 -127.30671 -127.30671 -0.024121235 -0.017203686 -0.031813136 -0.023346881 -127.30671 0 923400 -127.30671 -127.30671 0.0020345478 0.0038565412 0.00057202189 0.0016750802 -127.30671 0 923500 -127.30671 -127.30671 5.4825324e-07 1.9538742e-06 -1.5079173e-06 1.1988028e-06 -127.30671 0 923600 -127.30671 -127.30671 -7.5206756e-09 -7.2324813e-09 -8.991596e-09 -6.3379495e-09 -127.30671 0 923700 -127.30671 -127.30671 -6.2799555e-08 -9.7377614e-08 -5.9190827e-08 -3.1830224e-08 -127.30671 0 923704 -127.30671 -127.30671 -2.7356308e-08 2.5261492e-09 -7.9700167e-08 -4.8949071e-09 -127.30671 0 Loop time of 2.0192 on 1 procs for 815 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 = -127.300556024 -127.306712165 -127.306712165 Force two-norm initial, final = 1.17355 1.68772e-10 Force max component initial, final = 1.14402 1.64465e-10 Final line search alpha, max atom move = 1 1.64465e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6087 | 1.6087 | 1.6087 | 0.0 | 79.67 Neigh | 0.12896 | 0.12896 | 0.12896 | 0.0 | 6.39 Comm | 0.12672 | 0.12672 | 0.12672 | 0.0 | 6.28 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.05 Other | | 0.1533 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51634 ave 51634 max 51634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51634 Ave neighs/atom = 445.121 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923704 -127.25183 -127.25183 142.43136 -32.603313 0.66380028 459.2336 -127.25183 0 923800 -127.25603 -127.25603 -1.4415446 1.5727008 -1.6225786 -4.2747561 -127.25603 0 923900 -127.2561 -127.2561 -0.43717403 1.255371 -0.74450159 -1.8223915 -127.2561 0 924000 -127.2561 -127.2561 -0.041841719 0.15262082 -0.19698 -0.081165976 -127.2561 0 924100 -127.2561 -127.2561 0.0059327893 -0.0051543865 -0.0232747 0.046227454 -127.2561 0 924200 -127.2561 -127.2561 0.0019357027 -0.0032364674 0.0048177938 0.0042257816 -127.2561 0 924300 -127.2561 -127.2561 0.0018725787 0.0029665286 0.0022474214 0.00040378612 -127.2561 0 924400 -127.2561 -127.2561 0.0007299985 0.00087927792 0.00025115091 0.0010595667 -127.2561 0 924500 -127.2561 -127.2561 -7.2938335e-10 3.1999432e-09 -7.494561e-09 2.1064677e-09 -127.2561 0 924536 -127.2561 -127.2561 -2.8751098e-09 -3.4723877e-09 -2.098079e-09 -3.0548627e-09 -127.2561 0 Loop time of 2.20451 on 1 procs for 832 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 = -127.251825545 -127.256097157 -127.256097157 Force two-norm initial, final = 0.972688 1.48576e-11 Force max component initial, final = 0.947695 7.16877e-12 Final line search alpha, max atom move = 1 7.16877e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5943 | 1.5943 | 1.5943 | 0.0 | 72.32 Neigh | 0.27896 | 0.27896 | 0.27896 | 0.0 | 12.65 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 5.67 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.06 Other | | 0.2047 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51538 ave 51538 max 51538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51538 Ave neighs/atom = 444.293 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 : 924536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924536 -127.21301 -127.21301 113.69144 -29.367656 3.1210833 367.32088 -127.21301 0 924600 -127.21572 -127.21572 1.6473742 -7.8746306 8.9844357 3.8323174 -127.21572 0 924700 -127.21578 -127.21578 -8.0129985 -2.7727751 -9.2717838 -11.994437 -127.21578 0 924800 -127.21578 -127.21578 0.40858018 0.26423168 0.33941374 0.62209513 -127.21578 0 924900 -127.21578 -127.21578 -0.032421564 -0.25930728 -0.13549803 0.29754062 -127.21578 0 925000 -127.21578 -127.21578 0.093803631 0.10578182 0.1201399 0.055489171 -127.21578 0 925100 -127.21578 -127.21578 -0.0058787569 -0.012187079 -0.06268171 0.057232518 -127.21578 0 925200 -127.21578 -127.21578 0.015256313 -0.023168826 -0.1013955 0.17033326 -127.21578 0 925300 -127.21578 -127.21578 0.022518006 0.006330457 0.0094949478 0.051728614 -127.21578 0 925400 -127.21578 -127.21578 -0.001183699 -0.0014182691 -0.000973685 -0.0011591431 -127.21578 0 925500 -127.21578 -127.21578 -0.00020098461 -0.00044263678 8.0328099e-05 -0.00024064515 -127.21578 0 925600 -127.21578 -127.21578 -7.6271336e-07 0.00017370757 -0.00017390398 -2.0917311e-06 -127.21578 0 925685 -127.21578 -127.21578 3.9755167e-08 3.4357714e-08 -9.4231672e-08 1.7913946e-07 -127.21578 0 Loop time of 2.31231 on 1 procs for 1149 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 = -127.213014102 -127.215783026 -127.215783026 Force two-norm initial, final = 0.778512 4.25412e-10 Force max component initial, final = 0.758307 3.69822e-10 Final line search alpha, max atom move = 1 3.69822e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8158 | 1.8158 | 1.8158 | 0.0 | 78.53 Neigh | 0.12173 | 0.12173 | 0.12173 | 0.0 | 5.26 Comm | 0.11446 | 0.11446 | 0.11446 | 0.0 | 4.95 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.02 Modify | 0.0017936 | 0.0017936 | 0.0017936 | 0.0 | 0.08 Other | | 0.258 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51556 ave 51556 max 51556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51556 Ave neighs/atom = 444.448 Neighbor list builds = 107 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 : 925685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925685 -127.18356 -127.18356 86.637535 -21.88527 2.5304747 279.2674 -127.18356 0 925700 -127.18486 -127.18486 -48.227452 -37.745687 -95.325294 -11.611374 -127.18486 0 925800 -127.18516 -127.18516 -1.2896229 -3.4718249 2.0738003 -2.4708441 -127.18516 0 925900 -127.18518 -127.18518 -0.079269759 0.22567149 -0.058027907 -0.40545286 -127.18518 0 926000 -127.18518 -127.18518 -0.16548315 -0.35459777 -0.078173797 -0.063677892 -127.18518 0 926100 -127.18518 -127.18518 -0.23558162 -0.42578756 -0.036440824 -0.24451648 -127.18518 0 926169 -127.18518 -127.18518 -0.00059865774 0.0045379102 -0.0030293525 -0.0033045309 -127.18518 0 Loop time of 0.912414 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.183559565 -127.185180081 -127.185180081 Force two-norm initial, final = 0.591767 1.4962e-05 Force max component initial, final = 0.576706 9.37354e-06 Final line search alpha, max atom move = 1 9.37354e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66888 | 0.66888 | 0.66888 | 0.0 | 73.31 Neigh | 0.11126 | 0.11126 | 0.11126 | 0.0 | 12.19 Comm | 0.039187 | 0.039187 | 0.039187 | 0.0 | 4.29 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.08 Other | | 0.09215 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51449 ave 51449 max 51449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51449 Ave neighs/atom = 443.526 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926169 -127.16304 -127.16304 57.569438 -18.948399 0.18529623 191.47142 -127.16304 0 926200 -127.16375 -127.16375 1.0041166 0.23184545 -3.0328194 5.8133236 -127.16375 0 926300 -127.16382 -127.16382 -0.77228236 -1.0647803 0.84897172 -2.1010385 -127.16382 0 926400 -127.16382 -127.16382 -0.42951312 -0.60775198 1.8454028 -2.5261902 -127.16382 0 926500 -127.16382 -127.16382 0.011958836 -0.006159005 0.05256251 -0.010526996 -127.16382 0 926600 -127.16382 -127.16382 0.00075849837 0.0015317635 -0.0016914159 0.0024351475 -127.16382 0 926700 -127.16382 -127.16382 3.6771927e-06 4.0853243e-06 -1.1122821e-07 7.057482e-06 -127.16382 0 926784 -127.16382 -127.16382 1.7545976e-07 -1.0968791e-06 1.000414e-06 6.228444e-07 -127.16382 0 Loop time of 1.22508 on 1 procs for 615 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 = -127.163038249 -127.163823375 -127.163823375 Force two-norm initial, final = 0.406595 3.44396e-09 Force max component initial, final = 0.395498 2.26609e-09 Final line search alpha, max atom move = 1 2.26609e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96876 | 0.96876 | 0.96876 | 0.0 | 79.08 Neigh | 0.081489 | 0.081489 | 0.081489 | 0.0 | 6.65 Comm | 0.048945 | 0.048945 | 0.048945 | 0.0 | 4.00 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.08 Other | | 0.1247 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51465 ave 51465 max 51465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51465 Ave neighs/atom = 443.664 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 : 926784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926784 -127.15121 -127.15121 32.721562 -10.153866 -0.66535644 108.98391 -127.15121 0 926800 -127.15143 -127.15143 0.47795647 3.1765826 1.9942057 -3.7369189 -127.15143 0 926900 -127.15147 -127.15147 0.12013205 0.26617133 -0.36714311 0.46136792 -127.15147 0 927000 -127.15147 -127.15147 0.041337694 -0.06075464 0.1539648 0.030802927 -127.15147 0 927100 -127.15147 -127.15147 -0.076171954 -0.028389168 -0.28418459 0.084057898 -127.15147 0 927200 -127.15147 -127.15147 -0.0018033048 0.0069911559 -0.0037586066 -0.0086424637 -127.15147 0 927300 -127.15147 -127.15147 -5.4495129e-06 -6.5500255e-05 -2.5742452e-05 7.4894168e-05 -127.15147 0 927347 -127.15147 -127.15147 -2.9843944e-05 -2.2489393e-05 -4.008054e-05 -2.6961901e-05 -127.15147 0 Loop time of 1.08799 on 1 procs for 563 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 = -127.151206312 -127.15146936 -127.15146936 Force two-norm initial, final = 0.231442 1.33284e-07 Force max component initial, final = 0.225151 8.28103e-08 Final line search alpha, max atom move = 1 8.28103e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90178 | 0.90178 | 0.90178 | 0.0 | 82.88 Neigh | 0.039456 | 0.039456 | 0.039456 | 0.0 | 3.63 Comm | 0.03879 | 0.03879 | 0.03879 | 0.0 | 3.57 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.07 Other | | 0.107 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 927347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927347 -127.14783 -127.14783 10.94022 0.52259555 -0.93809305 33.236159 -127.14783 0 927400 -127.14786 -127.14786 -0.016739977 -0.15453346 -0.020412106 0.12472563 -127.14786 0 927500 -127.14786 -127.14786 0.055285447 0.015881091 0.053980465 0.095994784 -127.14786 0 927600 -127.14786 -127.14786 0.01383138 -0.059229245 0.10320288 -0.0024794973 -127.14786 0 927700 -127.14786 -127.14786 0.0039399382 0.025135663 -0.11842116 0.10510531 -127.14786 0 927800 -127.14786 -127.14786 1.2628433e-05 5.4721297e-05 0.00025128553 -0.00026812152 -127.14786 0 927900 -127.14786 -127.14786 1.8007056e-05 9.5593358e-06 2.1774194e-05 2.2687639e-05 -127.14786 0 928000 -127.14786 -127.14786 2.1693599e-08 -2.3774975e-07 1.0797522e-07 1.9485532e-07 -127.14786 0 928100 -127.14786 -127.14786 -1.4893318e-09 3.2756864e-09 -5.8323788e-09 -1.911303e-09 -127.14786 0 928188 -127.14786 -127.14786 9.4350051e-10 8.1658203e-10 6.6405289e-10 1.3498666e-09 -127.14786 0 Loop time of 1.48059 on 1 procs for 841 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 = -127.147832959 -127.147856626 -127.147856626 Force two-norm initial, final = 0.0702069 3.95406e-12 Force max component initial, final = 0.0686697 2.78899e-12 Final line search alpha, max atom move = 1 2.78899e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2516 | 1.2516 | 1.2516 | 0.0 | 84.54 Neigh | 0.016234 | 0.016234 | 0.016234 | 0.0 | 1.10 Comm | 0.053373 | 0.053373 | 0.053373 | 0.0 | 3.60 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.02 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.07 Other | | 0.1579 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 928188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928188 -127.15284 -127.15284 -13.587702 3.8241756 -0.213532 -44.373751 -127.15284 0 928200 -127.15287 -127.15287 0.98311292 2.1566928 1.2639949 -0.47134891 -127.15287 0 928300 -127.15288 -127.15288 -0.067063857 -0.12824466 -0.041725471 -0.031221436 -127.15288 0 928400 -127.15288 -127.15288 0.0014881329 0.021318199 0.0033310162 -0.020184816 -127.15288 0 928500 -127.15288 -127.15288 -0.0029682084 -0.0035165891 -8.5107323e-05 -0.0053029289 -127.15288 0 928600 -127.15288 -127.15288 1.5113625e-06 -1.8341132e-06 4.3015296e-06 2.066671e-06 -127.15288 0 928700 -127.15288 -127.15288 -8.6244719e-09 -3.7425734e-08 -9.9026988e-09 2.1455017e-08 -127.15288 0 928784 -127.15288 -127.15288 -7.0795848e-09 -1.465676e-08 -7.9267728e-09 1.3447782e-09 -127.15288 0 Loop time of 1.25683 on 1 procs for 596 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 = -127.152838775 -127.152882558 -127.152882558 Force two-norm initial, final = 0.094082 3.95556e-11 Force max component initial, final = 0.0916842 3.02822e-11 Final line search alpha, max atom move = 1 3.02822e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 81.18 Neigh | 0.036859 | 0.036859 | 0.036859 | 0.0 | 2.93 Comm | 0.045712 | 0.045712 | 0.045712 | 0.0 | 3.64 Output | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.03 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.08 Other | | 0.1525 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 928784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928784 -127.16629 -127.16629 -36.627608 10.279027 -2.1716068 -117.99025 -127.16629 0 928800 -127.16656 -127.16656 -8.7155276 -9.1085073 -8.63696 -8.4011155 -127.16656 0 928900 -127.16661 -127.16661 -0.0087691685 -0.0061025101 0.12292789 -0.14313288 -127.16661 0 929000 -127.16661 -127.16661 0.0054657043 -0.022300445 0.057786367 -0.01908881 -127.16661 0 929100 -127.16661 -127.16661 -0.0095996804 -0.042451428 0.014851797 -0.0011994101 -127.16661 0 929200 -127.16661 -127.16661 -0.012276898 -0.0010838094 -0.022606297 -0.013140589 -127.16661 0 929300 -127.16661 -127.16661 -1.4550427e-05 -1.9962744e-05 -1.5780647e-05 -7.9078889e-06 -127.16661 0 929400 -127.16661 -127.16661 -2.2457702e-06 -8.3190765e-06 -4.09611e-06 5.6778759e-06 -127.16661 0 929500 -127.16661 -127.16661 -2.1388041e-09 -2.1619114e-08 3.1629239e-08 -1.6426538e-08 -127.16661 0 929574 -127.16661 -127.16661 2.6355011e-08 5.8206013e-08 4.2155764e-08 -2.1296744e-08 -127.16661 0 Loop time of 1.78686 on 1 procs for 790 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 = -127.166290647 -127.166612055 -127.166612055 Force two-norm initial, final = 0.250359 1.55619e-10 Force max component initial, final = 0.243779 1.20245e-10 Final line search alpha, max atom move = 1 1.20245e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3739 | 1.3739 | 1.3739 | 0.0 | 76.89 Neigh | 0.1321 | 0.1321 | 0.1321 | 0.0 | 7.39 Comm | 0.092479 | 0.092479 | 0.092479 | 0.0 | 5.18 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.02 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.06 Other | | 0.187 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 929574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929574 -127.18852 -127.18852 -58.036866 16.461228 0.34787902 -190.9197 -127.18852 0 929600 -127.18928 -127.18928 28.345839 35.611295 20.684366 28.741858 -127.18928 0 929700 -127.18937 -127.18937 -2.4896772 -5.4300771 -3.2320064 1.1930519 -127.18937 0 929800 -127.18937 -127.18937 -0.03518638 -0.018938794 0.099906755 -0.1865271 -127.18937 0 929900 -127.18937 -127.18937 -0.13583471 -0.11807426 0.030354537 -0.31978439 -127.18937 0 930000 -127.18937 -127.18937 0.011229938 0.1094096 0.019051248 -0.094771031 -127.18937 0 930017 -127.18937 -127.18937 -0.012209405 -0.013674226 -0.0047204013 -0.018233589 -127.18937 0 Loop time of 0.784483 on 1 procs for 443 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 = -127.188515186 -127.189370097 -127.189370097 Force two-norm initial, final = 0.404975 6.58468e-05 Force max component initial, final = 0.394414 3.7668e-05 Final line search alpha, max atom move = 1 3.7668e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62055 | 0.62055 | 0.62055 | 0.0 | 79.10 Neigh | 0.062484 | 0.062484 | 0.062484 | 0.0 | 7.96 Comm | 0.031002 | 0.031002 | 0.031002 | 0.0 | 3.95 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.09 Other | | 0.06954 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51468 ave 51468 max 51468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51468 Ave neighs/atom = 443.69 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930017 -127.2198 -127.2198 -83.887419 19.53618 -4.4962028 -266.70223 -127.2198 0 930100 -127.22144 -127.22144 -5.5564921 0.61821212 -10.171899 -7.1157894 -127.22144 0 930200 -127.22147 -127.22147 0.010484192 -1.4263893 0.11485728 1.3429846 -127.22147 0 930300 -127.22147 -127.22147 0.85056773 0.12116603 1.2860133 1.1445239 -127.22147 0 930400 -127.22147 -127.22147 0.037148879 0.073252989 0.0014981194 0.036695528 -127.22147 0 930500 -127.22147 -127.22147 -0.0006730224 -0.00060635426 -0.00057396097 -0.00083875198 -127.22147 0 930600 -127.22147 -127.22147 -2.6645589e-06 -1.6137768e-05 5.8676201e-06 2.2764711e-06 -127.22147 0 930700 -127.22147 -127.22147 1.8787238e-07 1.4800488e-07 -1.6465384e-07 5.802661e-07 -127.22147 0 930800 -127.22147 -127.22147 -3.9657026e-09 -5.1003645e-09 -3.8049513e-09 -2.9917919e-09 -127.22147 0 930900 -127.22147 -127.22147 2.7678949e-09 -1.7277136e-09 3.5697389e-09 6.4616594e-09 -127.22147 0 930914 -127.22147 -127.22147 -3.1160703e-10 4.7472805e-09 -1.7332925e-09 -3.9488091e-09 -127.22147 0 Loop time of 1.77039 on 1 procs for 897 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 = -127.219795675 -127.221469139 -127.221469139 Force two-norm initial, final = 0.564938 1.32957e-11 Force max component initial, final = 0.550872 9.80278e-12 Final line search alpha, max atom move = 1 9.80278e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.431 | 1.431 | 1.431 | 0.0 | 80.83 Neigh | 0.084977 | 0.084977 | 0.084977 | 0.0 | 4.80 Comm | 0.072879 | 0.072879 | 0.072879 | 0.0 | 4.12 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.02 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.07 Other | | 0.1799 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51548 ave 51548 max 51548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51548 Ave neighs/atom = 444.379 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 : 930914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930914 -127.26059 -127.26059 -104.8422 24.958728 -2.3303551 -337.15497 -127.26059 0 931000 -127.2633 -127.2633 1.4787818 -12.38275 -5.5452308 22.364326 -127.2633 0 931100 -127.26333 -127.26333 -0.68179511 -0.15701004 -0.68092918 -1.2074461 -127.26333 0 931200 -127.26333 -127.26333 0.49500024 1.103074 -0.50565088 0.88757763 -127.26333 0 931300 -127.26334 -127.26334 -0.020386696 0.021379918 -0.045054967 -0.037485039 -127.26334 0 931400 -127.26334 -127.26334 -0.0047215966 -0.0072546409 -0.0030388999 -0.003871249 -127.26334 0 931500 -127.26334 -127.26334 -8.1306027e-05 -0.00034769915 -8.8677174e-05 0.00019245824 -127.26334 0 931600 -127.26334 -127.26334 -9.457947e-06 -2.7188888e-05 -2.0533242e-05 1.9348288e-05 -127.26334 0 931700 -127.26334 -127.26334 5.1176689e-10 2.091501e-09 2.3626598e-10 -7.9246628e-10 -127.26334 0 931759 -127.26334 -127.26334 6.5511852e-10 4.5013353e-09 4.1029241e-10 -2.9462722e-09 -127.26334 0 Loop time of 1.8628 on 1 procs for 845 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 = -127.260591142 -127.26333527 -127.26333527 Force two-norm initial, final = 0.714258 1.16702e-11 Force max component initial, final = 0.696214 9.29183e-12 Final line search alpha, max atom move = 1 9.29183e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4242 | 1.4242 | 1.4242 | 0.0 | 76.45 Neigh | 0.15671 | 0.15671 | 0.15671 | 0.0 | 8.41 Comm | 0.079141 | 0.079141 | 0.079141 | 0.0 | 4.25 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.06 Other | | 0.2013 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51617 ave 51617 max 51617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51617 Ave neighs/atom = 444.974 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 : 931759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931759 -127.31146 -127.31146 -128.04858 25.205836 -0.82908031 -408.5225 -127.31146 0 931800 -127.31528 -127.31528 7.1179727 13.807123 -0.024164245 7.5709589 -127.31528 0 931900 -127.31557 -127.31557 -1.4225297 0.74411965 -3.7508317 -1.260877 -127.31557 0 932000 -127.31557 -127.31557 0.052513602 0.21061111 0.079120299 -0.1321906 -127.31557 0 932100 -127.31557 -127.31557 0.18744911 0.14278528 0.21054839 0.20901367 -127.31557 0 932200 -127.31557 -127.31557 -0.0026868533 -0.0012759218 -0.0044780376 -0.0023066006 -127.31557 0 932293 -127.31557 -127.31557 5.9104561e-06 -9.3140673e-06 0.00010079015 -7.3744711e-05 -127.31557 0 Loop time of 1.37985 on 1 procs for 534 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 = -127.311459975 -127.315571003 -127.315571003 Force two-norm initial, final = 0.86471 2.58919e-07 Force max component initial, final = 0.843313 2.07988e-07 Final line search alpha, max atom move = 1 2.07988e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97265 | 0.97265 | 0.97265 | 0.0 | 70.49 Neigh | 0.21075 | 0.21075 | 0.21075 | 0.0 | 15.27 Comm | 0.072172 | 0.072172 | 0.072172 | 0.0 | 5.23 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.07 Other | | 0.1232 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51731 ave 51731 max 51731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51731 Ave neighs/atom = 445.957 Neighbor list builds = 106 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 : 932293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932293 -127.37299 -127.37299 -150.89182 24.818226 -0.30326027 -477.19041 -127.37299 0 932300 -127.37682 -127.37682 -22.38841 -54.974291 -33.448637 21.257699 -127.37682 0 932400 -127.3787 -127.3787 10.443835 14.662499 15.885715 0.78329143 -127.3787 0 932500 -127.37874 -127.37874 -0.69273485 -0.784154 -0.71413426 -0.5799163 -127.37874 0 932600 -127.37874 -127.37874 0.0049788985 0.20746674 0.38472361 -0.57725365 -127.37874 0 932700 -127.37874 -127.37874 -0.039041831 -0.4832355 0.28834173 0.077768283 -127.37874 0 932800 -127.37874 -127.37874 -0.0014304235 -0.0030351458 -0.0035777879 0.0023216633 -127.37874 0 932900 -127.37874 -127.37874 0.0020386006 -0.004743248 0.021439777 -0.010580727 -127.37874 0 933000 -127.37874 -127.37874 -0.00050344182 -0.0004999356 -0.00051545675 -0.00049493311 -127.37874 0 933100 -127.37874 -127.37874 5.9883925e-08 4.4443905e-08 8.231367e-08 5.28942e-08 -127.37874 0 933162 -127.37874 -127.37874 1.4621835e-08 1.47269e-08 1.1849767e-08 1.7288838e-08 -127.37874 0 Loop time of 2.13475 on 1 procs for 869 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 = -127.372990229 -127.37873802 -127.37873802 Force two-norm initial, final = 1.00963 5.37727e-11 Force max component initial, final = 0.984679 3.56755e-11 Final line search alpha, max atom move = 1 3.56755e-11 Iterations, force evaluations = 869 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6372 | 1.6372 | 1.6372 | 0.0 | 76.69 Neigh | 0.12802 | 0.12802 | 0.12802 | 0.0 | 6.00 Comm | 0.085436 | 0.085436 | 0.085436 | 0.0 | 4.00 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.02 Modify | 0.017234 | 0.017234 | 0.017234 | 0.0 | 0.81 Other | | 0.2664 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51715 ave 51715 max 51715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51715 Ave neighs/atom = 445.819 Neighbor list builds = 107 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 : 933162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933162 -127.44565 -127.44565 -175.01376 18.584115 0.36141193 -543.98679 -127.44565 0 933200 -127.45273 -127.45273 -23.898241 -27.753748 -117.73585 73.794875 -127.45273 0 933300 -127.45326 -127.45326 2.1794069 -6.2175564 4.894267 7.8615102 -127.45326 0 933400 -127.45329 -127.45329 0.20778519 0.17709675 0.1936232 0.25263562 -127.45329 0 933500 -127.45329 -127.45329 -0.32288538 -0.63856768 -0.28803436 -0.042054107 -127.45329 0 933600 -127.45329 -127.45329 -0.0087163476 -0.0091806277 0.0055513215 -0.022519736 -127.45329 0 933700 -127.45329 -127.45329 -0.0022400439 -0.010997602 0.001193857 0.0030836129 -127.45329 0 933800 -127.45329 -127.45329 -0.0012240358 -0.001906034 0.00051128983 -0.0022773634 -127.45329 0 933900 -127.45329 -127.45329 -9.197934e-05 -7.5897323e-05 -0.00010641291 -9.3627782e-05 -127.45329 0 933994 -127.45329 -127.45329 1.541831e-09 1.4543145e-09 2.7924723e-09 3.7870622e-10 -127.45329 0 Loop time of 1.55115 on 1 procs for 832 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 = -127.44564828 -127.453288796 -127.453288796 Force two-norm initial, final = 1.15014 1.01607e-11 Force max component initial, final = 1.122 5.75694e-12 Final line search alpha, max atom move = 1 5.75694e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2161 | 1.2161 | 1.2161 | 0.0 | 78.40 Neigh | 0.12573 | 0.12573 | 0.12573 | 0.0 | 8.11 Comm | 0.05883 | 0.05883 | 0.05883 | 0.0 | 3.79 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.07 Other | | 0.1491 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 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 : 933994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933994 -127.52963 -127.52963 -199.1523 8.5916681 3.3515101 -609.40007 -127.52963 0 934000 -127.53605 -127.53605 24.135174 54.826362 51.02591 -33.44675 -127.53605 0 934100 -127.53923 -127.53923 -0.48103536 17.111554 8.0358694 -26.590529 -127.53923 0 934200 -127.53933 -127.53933 -1.4841857 -1.2851744 -2.2784196 -0.88896314 -127.53933 0 934300 -127.53934 -127.53934 0.11712006 0.094506537 0.046942302 0.20991135 -127.53934 0 934400 -127.53934 -127.53934 -0.17088417 0.16348501 -0.53228919 -0.14384834 -127.53934 0 934500 -127.53934 -127.53934 -0.0048605065 -0.009573383 -0.0034856251 -0.0015225113 -127.53934 0 934600 -127.53934 -127.53934 -0.00029179414 9.458601e-05 -0.0006542374 -0.00031573102 -127.53934 0 934700 -127.53934 -127.53934 -4.5207522e-05 -4.5797884e-05 -4.4657845e-05 -4.5166838e-05 -127.53934 0 934800 -127.53934 -127.53934 3.7317429e-09 4.8364339e-08 -1.7794966e-08 -1.9374144e-08 -127.53934 0 934833 -127.53934 -127.53934 5.0053672e-10 4.97924e-10 1.4035419e-09 -3.9985574e-10 -127.53934 0 Loop time of 2.49772 on 1 procs for 839 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 = -127.529630293 -127.539338854 -127.539338854 Force two-norm initial, final = 1.28752 4.10474e-12 Force max component initial, final = 1.25626 2.89186e-12 Final line search alpha, max atom move = 1 2.89186e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8576 | 1.8576 | 1.8576 | 0.0 | 74.37 Neigh | 0.28959 | 0.28959 | 0.28959 | 0.0 | 11.59 Comm | 0.078714 | 0.078714 | 0.078714 | 0.0 | 3.15 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.01 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.05 Other | | 0.2702 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51749 ave 51749 max 51749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51749 Ave neighs/atom = 446.112 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934833 -127.62445 -127.62445 -216.7819 -4.9983165 8.6087382 -653.95613 -127.62445 0 934900 -127.63581 -127.63581 -23.225503 -3.4790307 -41.755847 -24.441633 -127.63581 0 935000 -127.63604 -127.63604 -0.21776888 -1.8135576 1.3256504 -0.16539937 -127.63604 0 935100 -127.63605 -127.63605 0.11725569 1.8155348 -0.41085227 -1.0529154 -127.63605 0 935200 -127.63605 -127.63605 0.13297482 -0.04862595 0.15690437 0.29064604 -127.63605 0 935300 -127.63605 -127.63605 -0.073771013 -0.058195965 -0.11105351 -0.052063562 -127.63605 0 935400 -127.63605 -127.63605 0.014299205 -0.013031262 0.0067374883 0.04919139 -127.63605 0 935500 -127.63605 -127.63605 -0.00035073688 -0.00019327471 -7.8596455e-05 -0.00078033946 -127.63605 0 935600 -127.63605 -127.63605 1.7667883e-07 -1.3576295e-05 3.4979098e-05 -2.0872767e-05 -127.63605 0 935700 -127.63605 -127.63605 1.1258886e-09 1.4905562e-09 1.710904e-09 1.762055e-10 -127.63605 0 935774 -127.63605 -127.63605 -2.9670706e-11 8.9575923e-10 -1.1982378e-10 -8.6494757e-10 -127.63605 0 Loop time of 1.80368 on 1 procs for 941 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 = -127.62445255 -127.636047484 -127.636047484 Force two-norm initial, final = 1.3824 3.47125e-12 Force max component initial, final = 1.34733 1.84417e-12 Final line search alpha, max atom move = 1 1.84417e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3479 | 1.3479 | 1.3479 | 0.0 | 74.73 Neigh | 0.19314 | 0.19314 | 0.19314 | 0.0 | 10.71 Comm | 0.075288 | 0.075288 | 0.075288 | 0.0 | 4.17 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.02 Modify | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.09 Other | | 0.1854 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51755 ave 51755 max 51755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51755 Ave neighs/atom = 446.164 Neighbor list builds = 148 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 : 935774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935774 -127.72797 -127.72797 -231.86385 -27.427396 16.548305 -684.71245 -127.72797 0 935800 -127.73959 -127.73959 -19.195431 -18.566174 -74.345771 35.325651 -127.73959 0 935900 -127.74093 -127.74093 -0.36306409 -0.229013 -2.2796517 1.4194724 -127.74093 0 936000 -127.74098 -127.74098 -0.076143397 0.0012865442 0.27392713 -0.50364387 -127.74098 0 936100 -127.74098 -127.74098 0.0082063088 0.01465489 -0.0098819178 0.019845955 -127.74098 0 936200 -127.74098 -127.74098 0.0013307792 0.0042192378 -0.0020846504 0.0018577503 -127.74098 0 936300 -127.74098 -127.74098 0.00024280258 0.00027546554 0.00049156297 -3.862076e-05 -127.74098 0 936400 -127.74098 -127.74098 2.6329889e-05 -5.5482657e-05 0.00014790477 -1.3432446e-05 -127.74098 0 936500 -127.74098 -127.74098 -3.8181647e-08 -3.9398657e-08 -6.652872e-08 -8.6175644e-09 -127.74098 0 936581 -127.74098 -127.74098 -8.7258185e-11 -1.3558114e-09 -1.5464892e-09 2.640526e-09 -127.74098 0 Loop time of 2.25721 on 1 procs for 807 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 = -127.727969819 -127.740983379 -127.740983379 Force two-norm initial, final = 1.44903 1.10947e-11 Force max component initial, final = 1.40982 5.43721e-12 Final line search alpha, max atom move = 1 5.43721e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6282 | 1.6282 | 1.6282 | 0.0 | 72.13 Neigh | 0.27683 | 0.27683 | 0.27683 | 0.0 | 12.26 Comm | 0.087246 | 0.087246 | 0.087246 | 0.0 | 3.87 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.02 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.06 Other | | 0.2634 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51763 ave 51763 max 51763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51763 Ave neighs/atom = 446.233 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936581 -127.83585 -127.83585 -238.04677 -54.314932 27.823393 -687.64878 -127.83585 0 936600 -127.84703 -127.84703 -19.723111 -37.468282 -40.634589 18.933538 -127.84703 0 936700 -127.84908 -127.84908 4.1042894 4.2638735 10.855454 -2.8064589 -127.84908 0 936800 -127.84914 -127.84914 -1.4736869 -2.5977673 -0.036925591 -1.7863677 -127.84914 0 936900 -127.84914 -127.84914 0.18189815 0.35751568 0.065739675 0.1224391 -127.84914 0 937000 -127.84914 -127.84914 -0.64192811 -0.69622916 -0.76940761 -0.46014756 -127.84914 0 937100 -127.84914 -127.84914 -0.00069295233 -0.00043242707 -0.0044054019 0.002758972 -127.84914 0 937115 -127.84914 -127.84914 -0.00043851387 0.00060833264 0.00038136346 -0.0023052377 -127.84914 0 Loop time of 1.37397 on 1 procs for 534 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 = -127.835852835 -127.849142786 -127.849142786 Force two-norm initial, final = 1.45915 1.68678e-05 Force max component initial, final = 1.41497 4.74391e-06 Final line search alpha, max atom move = 1 4.74391e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88316 | 0.88316 | 0.88316 | 0.0 | 64.28 Neigh | 0.33081 | 0.33081 | 0.33081 | 0.0 | 24.08 Comm | 0.070514 | 0.070514 | 0.070514 | 0.0 | 5.13 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.05 Other | | 0.08856 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 Neighbor list builds = 136 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 : 937115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937115 -127.94026 -127.94026 -222.94219 -87.702846 53.443769 -634.56751 -127.94026 0 937200 -127.95174 -127.95174 -3.3164563 -4.7092215 -2.323261 -2.9168863 -127.95174 0 937300 -127.9519 -127.9519 0.39292897 -2.2975491 0.77656864 2.6997674 -127.9519 0 937400 -127.95191 -127.95191 -1.0457329 -0.25815622 -1.6883863 -1.1906562 -127.95191 0 937500 -127.95191 -127.95191 0.91587311 0.19605508 1.2919027 1.2596615 -127.95191 0 937600 -127.95191 -127.95191 0.13496447 0.080113048 0.1468395 0.17794088 -127.95191 0 937700 -127.95191 -127.95191 0.0042947414 0.0069074294 0.0043611595 0.0016156353 -127.95191 0 937781 -127.95191 -127.95191 -0.00036382518 -0.0012840566 -4.8094934e-05 0.00024067594 -127.95191 0 Loop time of 1.51729 on 1 procs for 666 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 = -127.940255595 -127.951909906 -127.951909906 Force two-norm initial, final = 1.35899 7.72712e-06 Force max component initial, final = 1.30493 2.63886e-06 Final line search alpha, max atom move = 1 2.63886e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1176 | 1.1176 | 1.1176 | 0.0 | 73.66 Neigh | 0.14416 | 0.14416 | 0.14416 | 0.0 | 9.50 Comm | 0.085318 | 0.085318 | 0.085318 | 0.0 | 5.62 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.07 Other | | 0.1689 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 Neighbor list builds = 141 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 : 937781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937781 -128.02964 -128.02964 -192.21211 -125.51584 80.417837 -531.53833 -128.02964 0 937800 -128.03657 -128.03657 1.9548697 -12.490571 33.701862 -15.346682 -128.03657 0 937900 -128.03762 -128.03762 -4.7554615 1.2658929 -4.5300473 -11.00223 -128.03762 0 938000 -128.03763 -128.03763 0.060995919 -0.35545927 -0.2410757 0.77952272 -128.03763 0 938100 -128.03764 -128.03764 -0.092795227 -0.29765824 0.37328605 -0.3540135 -128.03764 0 938200 -128.03764 -128.03764 -0.0023761387 -0.0022185671 0.00079454682 -0.0057043958 -128.03764 0 938300 -128.03764 -128.03764 -0.00068529182 -0.00079882269 -0.00053305461 -0.00072399816 -128.03764 0 938400 -128.03764 -128.03764 -4.1799025e-06 -1.1164556e-05 8.031174e-06 -9.406326e-06 -128.03764 0 938500 -128.03764 -128.03764 3.1398842e-09 7.3153252e-07 -5.789185e-07 -1.4319437e-07 -128.03764 0 938555 -128.03764 -128.03764 3.4354524e-08 5.5134596e-08 1.6532974e-08 3.1396001e-08 -128.03764 0 Loop time of 2.09714 on 1 procs for 774 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.029640932 -128.037636143 -128.037636143 Force two-norm initial, final = 1.16519 1.44913e-10 Force max component initial, final = 1.09245 1.13266e-10 Final line search alpha, max atom move = 1 1.13266e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6292 | 1.6292 | 1.6292 | 0.0 | 77.69 Neigh | 0.15448 | 0.15448 | 0.15448 | 0.0 | 7.37 Comm | 0.095627 | 0.095627 | 0.095627 | 0.0 | 4.56 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.05 Other | | 0.2164 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938555 -128.09105 -128.09105 -135.2927 -165.64623 117.42186 -357.65374 -128.09105 0 938600 -128.0944 -128.0944 3.8186252 2.4114578 16.122144 -7.0777266 -128.0944 0 938700 -128.09462 -128.09462 -3.0937673 -3.3941738 -3.827754 -2.0593742 -128.09462 0 938800 -128.09462 -128.09462 -0.031195323 -0.21320472 1.0899154 -0.97029665 -128.09462 0 938900 -128.09462 -128.09462 0.69352587 0.3447024 0.80311493 0.93276027 -128.09462 0 939000 -128.09462 -128.09462 -0.013256261 -0.061446865 -0.011539551 0.033217635 -128.09462 0 939100 -128.09462 -128.09462 -0.022976989 0.046724875 -0.13069453 0.015038687 -128.09462 0 939200 -128.09462 -128.09462 -0.010109235 -0.054444032 0.076350725 -0.052234398 -128.09462 0 939264 -128.09462 -128.09462 -0.0012357345 0.0019204978 -0.0043927478 -0.0012349536 -128.09462 0 Loop time of 1.90978 on 1 procs for 709 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 = -128.09104602 -128.094622652 -128.094622652 Force two-norm initial, final = 0.863822 1.02261e-05 Force max component initial, final = 0.734743 9.01958e-06 Final line search alpha, max atom move = 1 9.01958e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3669 | 1.3669 | 1.3669 | 0.0 | 71.57 Neigh | 0.2823 | 0.2823 | 0.2823 | 0.0 | 14.78 Comm | 0.048919 | 0.048919 | 0.048919 | 0.0 | 2.56 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.05 Other | | 0.2105 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939264 -128.11601 -128.11601 -51.191204 -170.932 154.25671 -136.89831 -128.11601 0 939300 -128.11657 -128.11657 -3.1879662 -8.8125546 -8.0875855 7.3362415 -128.11657 0 939400 -128.1166 -128.1166 0.4265915 0.21989713 -0.73114514 1.7910225 -128.1166 0 939500 -128.1166 -128.1166 0.34159499 0.63606255 0.057054265 0.33166816 -128.1166 0 939600 -128.1166 -128.1166 0.15708495 -0.066715185 0.10674005 0.43122999 -128.1166 0 939700 -128.1166 -128.1166 -0.0094496768 -0.0097158697 -0.0092629947 -0.0093701661 -128.1166 0 939800 -128.1166 -128.1166 0.00018457547 -0.00018954179 0.00055370551 0.0001895627 -128.1166 0 939900 -128.1166 -128.1166 -2.1234265e-07 -3.2423761e-07 -1.3808133e-07 -1.7470902e-07 -128.1166 0 940000 -128.1166 -128.1166 9.093695e-10 1.0160191e-08 8.4409125e-11 -7.5164918e-09 -128.1166 0 940100 -128.1166 -128.1166 -7.2629874e-09 -1.15874e-08 -2.0383357e-08 1.0181794e-08 -128.1166 0 940117 -128.1166 -128.1166 -2.5297475e-09 -2.2280214e-09 -2.336479e-09 -3.0247421e-09 -128.1166 0 Loop time of 1.87286 on 1 procs for 853 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 = -128.11600775 -128.116604608 -128.116604608 Force two-norm initial, final = 0.554663 1.09062e-11 Force max component initial, final = 0.351051 6.21227e-12 Final line search alpha, max atom move = 1 6.21227e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4147 | 1.4147 | 1.4147 | 0.0 | 75.54 Neigh | 0.14631 | 0.14631 | 0.14631 | 0.0 | 7.81 Comm | 0.057003 | 0.057003 | 0.057003 | 0.0 | 3.04 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.02 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.06 Other | | 0.2533 | | | 13.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940117 -128.10635 -128.10635 24.335444 -170.01415 177.06897 65.951509 -128.10635 0 940200 -128.10655 -128.10655 -0.017661336 0.82365361 0.42596986 -1.3026075 -128.10655 0 940300 -128.10655 -128.10655 -0.032907092 -0.032662761 -0.0061213413 -0.059937175 -128.10655 0 940400 -128.10655 -128.10655 0.048250268 0.068097094 0.052178106 0.024475603 -128.10655 0 940500 -128.10655 -128.10655 0.00011351799 -0.0011471987 -0.001818503 0.0033062557 -128.10655 0 940600 -128.10655 -128.10655 6.4037054e-07 -7.9168853e-06 -6.2293337e-06 1.6067331e-05 -128.10655 0 940700 -128.10655 -128.10655 2.0048098e-07 2.0051018e-07 1.8028311e-07 2.2064965e-07 -128.10655 0 940728 -128.10655 -128.10655 1.7272356e-09 5.4902024e-10 4.8333942e-09 -2.0070757e-10 -128.10655 0 Loop time of 1.03924 on 1 procs for 611 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 = -128.106345197 -128.10655314 -128.10655314 Force two-norm initial, final = 0.523086 3.63792e-11 Force max component initial, final = 0.363616 9.92344e-12 Final line search alpha, max atom move = 1 9.92344e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86743 | 0.86743 | 0.86743 | 0.0 | 83.47 Neigh | 0.029499 | 0.029499 | 0.029499 | 0.0 | 2.84 Comm | 0.036545 | 0.036545 | 0.036545 | 0.0 | 3.52 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.06 Other | | 0.1049 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 940728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940728 -128.07318 -128.07318 80.407225 -153.76325 182.08809 212.89683 -128.07318 0 940800 -128.07437 -128.07437 -4.2449709 -8.9494903 -8.4680168 4.6825943 -128.07437 0 940900 -128.07441 -128.07441 1.4454571 1.1718163 -0.10240363 3.2669587 -128.07441 0 941000 -128.07441 -128.07441 -0.071124818 0.18017133 -0.33151031 -0.062035476 -128.07441 0 941100 -128.07441 -128.07441 0.56875644 0.82552419 0.39795931 0.48278582 -128.07441 0 941200 -128.07441 -128.07441 0.013555209 -0.019083759 0.040704153 0.019045232 -128.07441 0 941210 -128.07441 -128.07441 -0.010956858 -0.0083509629 -0.012748774 -0.011770837 -128.07441 0 Loop time of 1.17665 on 1 procs for 482 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 = -128.073184747 -128.074412231 -128.074412231 Force two-norm initial, final = 0.665463 5.99336e-05 Force max component initial, final = 0.437211 2.61799e-05 Final line search alpha, max atom move = 1 2.61799e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90781 | 0.90781 | 0.90781 | 0.0 | 77.15 Neigh | 0.11453 | 0.11453 | 0.11453 | 0.0 | 9.73 Comm | 0.038353 | 0.038353 | 0.038353 | 0.0 | 3.26 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.06 Other | | 0.1151 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941210 -128.02961 -128.02961 114.38253 -124.86503 173.54298 294.46965 -128.02961 0 941300 -128.03173 -128.03173 4.7267995 0.34416531 11.816719 2.019514 -128.03173 0 941400 -128.03175 -128.03175 -0.20994609 -0.2787123 0.081692456 -0.43281843 -128.03175 0 941500 -128.03175 -128.03175 -0.15639681 -0.17707991 -0.35010638 0.057995853 -128.03175 0 941600 -128.03175 -128.03175 -0.059783935 0.053946956 -0.42016903 0.18687027 -128.03175 0 941700 -128.03175 -128.03175 -0.019359632 -0.037444595 -0.036629843 0.015995543 -128.03175 0 941800 -128.03175 -128.03175 0.017711642 0.020147632 0.014958002 0.018029293 -128.03175 0 941900 -128.03175 -128.03175 0.0049644001 -0.00037095214 0.013329748 0.0019344042 -128.03175 0 942000 -128.03175 -128.03175 -4.9282921e-06 0.0016833607 -0.002382168 0.00068402242 -128.03175 0 942024 -128.03175 -128.03175 -1.6715902e-05 -5.9339291e-05 -1.1443556e-05 2.0635142e-05 -128.03175 0 Loop time of 1.57038 on 1 procs for 814 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 = -128.029614716 -128.031749701 -128.031749701 Force two-norm initial, final = 0.762073 2.00676e-07 Force max component initial, final = 0.604826 1.21931e-07 Final line search alpha, max atom move = 1 1.21931e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2987 | 1.2987 | 1.2987 | 0.0 | 82.70 Neigh | 0.068652 | 0.068652 | 0.068652 | 0.0 | 4.37 Comm | 0.052703 | 0.052703 | 0.052703 | 0.0 | 3.36 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.02 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.07 Other | | 0.1489 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 942024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942024 -127.98543 -127.98543 119.7377 -103.62767 150.07515 312.76562 -127.98543 0 942100 -127.98766 -127.98766 -1.0172111 -0.69203061 -0.99246878 -1.3671338 -127.98766 0 942200 -127.98772 -127.98772 0.8711946 1.3508636 0.43461001 0.82811017 -127.98772 0 942300 -127.98773 -127.98773 -0.16888163 -0.61661179 0.49425831 -0.3842914 -127.98773 0 942400 -127.98773 -127.98773 0.038165747 -0.37928622 0.574462 -0.080678535 -127.98773 0 942500 -127.98773 -127.98773 0.0059375166 -0.0068804392 0.01219353 0.012499459 -127.98773 0 942600 -127.98773 -127.98773 0.0030999324 0.0037988771 -0.0058761932 0.011377113 -127.98773 0 942700 -127.98773 -127.98773 0.0032640763 0.0065763539 -0.001149089 0.0043649638 -127.98773 0 942800 -127.98773 -127.98773 1.2719859e-05 1.20566e-05 1.2713507e-05 1.338947e-05 -127.98773 0 942900 -127.98773 -127.98773 4.7281766e-09 2.0805269e-09 5.6860295e-09 6.4179733e-09 -127.98773 0 943000 -127.98773 -127.98773 -2.3656197e-09 -6.6523841e-09 5.3366803e-10 -9.7814307e-10 -127.98773 0 943100 -127.98773 -127.98773 1.0471148e-09 2.5065044e-09 1.3683989e-09 -7.3355905e-10 -127.98773 0 943102 -127.98773 -127.98773 -4.4271073e-12 -1.9304969e-10 -1.6700239e-10 3.4677075e-10 -127.98773 0 Loop time of 2.00023 on 1 procs for 1078 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 = -127.985427733 -127.987725965 -127.987725965 Force two-norm initial, final = 0.759662 1.24324e-12 Force max component initial, final = 0.642549 7.12374e-13 Final line search alpha, max atom move = 1 7.12374e-13 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6168 | 1.6168 | 1.6168 | 0.0 | 80.83 Neigh | 0.081842 | 0.081842 | 0.081842 | 0.0 | 4.09 Comm | 0.086107 | 0.086107 | 0.086107 | 0.0 | 4.30 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.02 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.08 Other | | 0.2135 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 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 : 943102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943102 -127.94651 -127.94651 101.72098 -82.376584 117.31513 270.22439 -127.94651 0 943200 -127.94829 -127.94829 2.7352023 -4.7474268 7.7462023 5.2068313 -127.94829 0 943300 -127.94831 -127.94831 -0.25796112 0.90332611 -0.26787149 -1.409338 -127.94831 0 943400 -127.94831 -127.94831 0.17265144 -0.20713425 0.51550378 0.20958478 -127.94831 0 943500 -127.94831 -127.94831 0.0042268459 0.075924831 -0.046373113 -0.01687118 -127.94831 0 943600 -127.94831 -127.94831 0.0042125833 0.023036882 -0.0014127309 -0.0089864007 -127.94831 0 943700 -127.94831 -127.94831 9.366623e-06 -0.00017436323 0.0017770486 -0.0015745855 -127.94831 0 943800 -127.94831 -127.94831 2.9943305e-05 0.00025871144 -5.4528738e-05 -0.00011435279 -127.94831 0 943900 -127.94831 -127.94831 -2.761296e-09 2.5736717e-08 -3.0936877e-08 -3.0837275e-09 -127.94831 0 943946 -127.94831 -127.94831 -4.2562772e-09 -5.2131183e-09 -3.5225438e-09 -4.0331696e-09 -127.94831 0 Loop time of 1.50069 on 1 procs for 844 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 = -127.946512852 -127.948308111 -127.948308111 Force two-norm initial, final = 0.643454 1.71712e-11 Force max component initial, final = 0.555286 1.07158e-11 Final line search alpha, max atom move = 1 1.07158e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 79.57 Neigh | 0.072798 | 0.072798 | 0.072798 | 0.0 | 4.85 Comm | 0.080089 | 0.080089 | 0.080089 | 0.0 | 5.34 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.02 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.08 Other | | 0.1521 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 943946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943946 -127.91581 -127.91581 80.811483 -59.187893 86.774758 214.84758 -127.91581 0 944000 -127.91691 -127.91691 -8.5259306 -3.6380727 -12.601377 -9.3383424 -127.91691 0 944100 -127.91695 -127.91695 -4.1044824 -0.56016642 -5.8007394 -5.9525414 -127.91695 0 944200 -127.91695 -127.91695 -0.17105347 -0.32843401 -0.087911583 -0.096814828 -127.91695 0 944300 -127.91695 -127.91695 -0.056968031 -0.082367252 -0.042214698 -0.046322144 -127.91695 0 944400 -127.91695 -127.91695 -0.016640969 -0.0018939218 -0.0071693808 -0.040859604 -127.91695 0 944500 -127.91695 -127.91695 -0.00010383904 -0.00020761333 0.00011253545 -0.00021643924 -127.91695 0 944540 -127.91695 -127.91695 -9.0003316e-07 -1.3163241e-05 6.1141893e-06 4.3489521e-06 -127.91695 0 Loop time of 1.25446 on 1 procs for 594 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 = -127.915813307 -127.916949671 -127.916949671 Force two-norm initial, final = 0.503412 8.80136e-08 Force max component initial, final = 0.441583 2.70612e-08 Final line search alpha, max atom move = 1 2.70612e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0031 | 1.0031 | 1.0031 | 0.0 | 79.96 Neigh | 0.07065 | 0.07065 | 0.07065 | 0.0 | 5.63 Comm | 0.069524 | 0.069524 | 0.069524 | 0.0 | 5.54 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.07 Other | | 0.1101 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 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 : 944540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944540 -127.89518 -127.89518 57.156231 -35.750027 58.597547 148.62117 -127.89518 0 944600 -127.89569 -127.89569 -1.3506935 -1.9521084 -1.2904677 -0.80950458 -127.89569 0 944700 -127.89571 -127.89571 -0.63362769 -0.60777449 -1.3173652 0.024256669 -127.89571 0 944800 -127.89571 -127.89571 0.23951364 0.58465738 0.17293798 -0.039054443 -127.89571 0 944900 -127.89571 -127.89571 0.00011832601 -0.019608409 -0.016598326 0.036561713 -127.89571 0 945000 -127.89571 -127.89571 -0.052230028 -0.057919643 -0.026758581 -0.072011859 -127.89571 0 945100 -127.89571 -127.89571 -0.0095756471 -0.0081473961 -0.0041287761 -0.016450769 -127.89571 0 945200 -127.89571 -127.89571 0.00039541196 0.0082158231 0.0010170568 -0.008046644 -127.89571 0 945300 -127.89571 -127.89571 0.0020306371 0.0022150136 0.0023964696 0.0014804282 -127.89571 0 945400 -127.89571 -127.89571 5.7411917e-05 5.5622195e-05 6.7270287e-05 4.934327e-05 -127.89571 0 945499 -127.89571 -127.89571 4.9886679e-08 -2.6939183e-08 6.2671089e-08 1.1392813e-07 -127.89571 0 Loop time of 1.93602 on 1 procs for 959 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 = -127.895180853 -127.895713688 -127.895713688 Force two-norm initial, final = 0.344469 2.73889e-10 Force max component initial, final = 0.305518 2.34197e-10 Final line search alpha, max atom move = 1 2.34197e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5428 | 1.5428 | 1.5428 | 0.0 | 79.69 Neigh | 0.12198 | 0.12198 | 0.12198 | 0.0 | 6.30 Comm | 0.065065 | 0.065065 | 0.065065 | 0.0 | 3.36 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.02 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.08 Other | | 0.2043 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 945499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945499 -127.88543 -127.88543 25.170829 -19.480637 25.832689 69.160435 -127.88543 0 945500 -127.88544 -127.88544 -16.636479 -25.018656 -12.543355 -12.347426 -127.88544 0 945600 -127.88555 -127.88555 -0.38777227 0.86399989 -2.677392 0.65007528 -127.88555 0 945700 -127.88555 -127.88555 -0.034626372 -0.046294977 -0.057056374 -0.00052776441 -127.88555 0 945800 -127.88555 -127.88555 0.015674453 0.029892418 0.00013653196 0.01699441 -127.88555 0 945900 -127.88555 -127.88555 0.011275781 0.010502853 0.010361674 0.012962816 -127.88555 0 946000 -127.88555 -127.88555 2.3929958e-06 3.6128949e-06 7.1173234e-06 -3.5512307e-06 -127.88555 0 946100 -127.88555 -127.88555 1.7764634e-08 2.6620744e-08 1.9062976e-08 7.6101816e-09 -127.88555 0 946158 -127.88555 -127.88555 1.583525e-08 1.4326776e-08 1.3872004e-08 1.9306971e-08 -127.88555 0 Loop time of 1.35818 on 1 procs for 659 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 = -127.885432035 -127.885553554 -127.885553554 Force two-norm initial, final = 0.160861 6.80822e-11 Force max component initial, final = 0.142189 3.96934e-11 Final line search alpha, max atom move = 1 3.96934e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0957 | 1.0957 | 1.0957 | 0.0 | 80.67 Neigh | 0.024334 | 0.024334 | 0.024334 | 0.0 | 1.79 Comm | 0.044871 | 0.044871 | 0.044871 | 0.0 | 3.30 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.02 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.09 Other | | 0.1918 | | | 14.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51955 ave 51955 max 51955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51955 Ave neighs/atom = 447.888 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 : 946158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946158 -127.88678 -127.88678 -3.6887237 -0.12602947 -3.0898378 -7.8503038 -127.88678 0 946200 -127.88678 -127.88678 -0.2007046 -0.012673389 -0.11134211 -0.4780983 -127.88678 0 946300 -127.88678 -127.88678 -0.27356282 -0.23482529 -0.177156 -0.40870716 -127.88678 0 946400 -127.88678 -127.88678 -0.011949345 -0.04639334 -0.010915142 0.021460447 -127.88678 0 946500 -127.88678 -127.88678 -0.00030530323 0.0017746411 0.0007052535 -0.0033958043 -127.88678 0 946600 -127.88678 -127.88678 6.5874795e-05 4.5867154e-05 8.8751345e-05 6.3005887e-05 -127.88678 0 946700 -127.88678 -127.88678 3.2320045e-09 8.3824191e-09 8.3217061e-09 -7.0081116e-09 -127.88678 0 946800 -127.88678 -127.88678 1.2300206e-10 6.6324258e-10 1.5784836e-09 -1.87272e-09 -127.88678 0 946827 -127.88678 -127.88678 6.4343772e-10 4.1074852e-10 7.2390331e-10 7.9566134e-10 -127.88678 0 Loop time of 0.985565 on 1 procs for 669 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 = -127.886781224 -127.886782541 -127.886782541 Force two-norm initial, final = 0.0176856 3.47076e-12 Force max component initial, final = 0.0161406 1.63591e-12 Final line search alpha, max atom move = 1 1.63591e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85094 | 0.85094 | 0.85094 | 0.0 | 86.34 Neigh | 0.001786 | 0.001786 | 0.001786 | 0.0 | 0.18 Comm | 0.034714 | 0.034714 | 0.034714 | 0.0 | 3.52 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.03 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.07 Other | | 0.09712 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 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 : 946827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946827 -127.89918 -127.89918 -32.275694 18.89336 -31.418295 -84.302148 -127.89918 0 946900 -127.89935 -127.89935 -4.9278819 0.023593483 -9.1531001 -5.6541389 -127.89935 0 947000 -127.89936 -127.89936 0.056552905 0.14563224 0.062125979 -0.038099505 -127.89936 0 947100 -127.89936 -127.89936 -0.3401124 -0.47570822 -0.22077966 -0.3238493 -127.89936 0 947200 -127.89936 -127.89936 -0.089668302 -0.18772917 0.048169952 -0.12944568 -127.89936 0 947300 -127.89936 -127.89936 -0.0014471759 -0.0035895085 0.003720129 -0.0044721483 -127.89936 0 947400 -127.89936 -127.89936 -0.0021187175 -0.012216861 0.0092702291 -0.0034095207 -127.89936 0 947488 -127.89936 -127.89936 -0.0012714754 -0.0013829654 -0.001067003 -0.0013644576 -127.89936 0 Loop time of 1.02668 on 1 procs for 661 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 = -127.89918107 -127.89935639 -127.89935639 Force two-norm initial, final = 0.193401 7.03559e-06 Force max component initial, final = 0.173328 2.84316e-06 Final line search alpha, max atom move = 1 2.84316e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82881 | 0.82881 | 0.82881 | 0.0 | 80.73 Neigh | 0.050172 | 0.050172 | 0.050172 | 0.0 | 4.89 Comm | 0.042189 | 0.042189 | 0.042189 | 0.0 | 4.11 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.10 Other | | 0.1043 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 447.914 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947488 -127.92227 -127.92227 -57.474324 40.55003 -59.02391 -153.94909 -127.92227 0 947500 -127.92276 -127.92276 -15.855648 -32.636358 -23.986953 9.0563652 -127.92276 0 947600 -127.92288 -127.92288 -1.2298186 -1.3038299 1.9927053 -4.3783311 -127.92288 0 947700 -127.92288 -127.92288 0.06359076 0.08759457 -0.052068238 0.15524595 -127.92288 0 947800 -127.92288 -127.92288 0.055750249 0.060076637 0.018929153 0.088244957 -127.92288 0 947900 -127.92288 -127.92288 -0.00042327412 -0.0036085941 -0.0021600015 0.0044987733 -127.92288 0 948000 -127.92288 -127.92288 -0.00042300508 -0.00072436347 -0.00021196066 -0.0003326911 -127.92288 0 948100 -127.92288 -127.92288 -1.1248397e-06 -3.8273376e-06 -1.1308845e-05 1.1761663e-05 -127.92288 0 948200 -127.92288 -127.92288 2.3233554e-09 -3.0909985e-08 2.1414093e-08 1.6465958e-08 -127.92288 0 948296 -127.92288 -127.92288 2.7574622e-09 -6.9278486e-09 7.5668242e-09 7.6334112e-09 -127.92288 0 Loop time of 1.33964 on 1 procs for 808 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 = -127.922270444 -127.92287697 -127.92287697 Force two-norm initial, final = 0.357234 3.00475e-11 Force max component initial, final = 0.316501 1.56937e-11 Final line search alpha, max atom move = 1 1.56937e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 80.31 Neigh | 0.075953 | 0.075953 | 0.075953 | 0.0 | 5.67 Comm | 0.054427 | 0.054427 | 0.054427 | 0.0 | 4.06 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.02 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.09 Other | | 0.1319 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51966 ave 51966 max 51966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51966 Ave neighs/atom = 447.983 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948296 -127.95508 -127.95508 -78.738388 61.06504 -85.404277 -211.87593 -127.95508 0 948300 -127.95547 -127.95547 -78.090348 38.764242 61.5986 -334.63388 -127.95547 0 948400 -127.95627 -127.95627 -0.92054243 -1.4807672 -0.42264009 -0.85822 -127.95627 0 948500 -127.95628 -127.95628 -0.15531131 0.32352467 0.45159217 -1.2410508 -127.95628 0 948600 -127.95628 -127.95628 0.47110613 0.66420899 0.40841879 0.34069059 -127.95628 0 948700 -127.95628 -127.95628 -0.059215404 -0.14546631 0.042494824 -0.074674724 -127.95628 0 948800 -127.95628 -127.95628 -0.087526803 -0.10661906 -0.092664234 -0.063297118 -127.95628 0 948900 -127.95628 -127.95628 -0.022575232 -0.044414835 -0.019790869 -0.0035199912 -127.95628 0 949000 -127.95628 -127.95628 0.0012243556 -0.14034318 0.073889771 0.070126478 -127.95628 0 949100 -127.95628 -127.95628 -0.00030671212 -0.00045475425 -0.00042204374 -4.3338354e-05 -127.95628 0 949200 -127.95628 -127.95628 2.834991e-05 -3.8151363e-06 4.3373602e-05 4.5491263e-05 -127.95628 0 949300 -127.95628 -127.95628 -5.4669291e-09 -3.3849066e-07 -2.6331181e-07 5.8540169e-07 -127.95628 0 949400 -127.95628 -127.95628 -2.6647516e-09 -6.3156503e-08 5.1483313e-08 3.6789347e-09 -127.95628 0 949498 -127.95628 -127.95628 -1.3488542e-08 -1.9135035e-08 -1.7313975e-08 -4.016615e-09 -127.95628 0 Loop time of 2.22004 on 1 procs for 1202 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 = -127.955080711 -127.956278109 -127.956278109 Force two-norm initial, final = 0.497607 5.38183e-11 Force max component initial, final = 0.435536 3.93246e-11 Final line search alpha, max atom move = 1 3.93246e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7983 | 1.7983 | 1.7983 | 0.0 | 81.00 Neigh | 0.11105 | 0.11105 | 0.11105 | 0.0 | 5.00 Comm | 0.10255 | 0.10255 | 0.10255 | 0.0 | 4.62 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.02 Modify | 0.0014303 | 0.0014303 | 0.0014303 | 0.0 | 0.06 Other | | 0.2063 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52038 ave 52038 max 52038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52038 Ave neighs/atom = 448.603 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949498 -127.99547 -127.99547 -96.587812 79.127852 -111.67809 -257.21319 -127.99547 0 949500 -127.99558 -127.99558 -30.393432 -47.014859 -36.851501 -7.3139346 -127.99558 0 949600 -127.99725 -127.99725 0.31314284 10.200053 -5.0843058 -4.1763182 -127.99725 0 949700 -127.99727 -127.99727 -0.052762979 -0.17806918 0.0016009711 0.018179271 -127.99727 0 949800 -127.99727 -127.99727 0.0039672743 0.015696982 0.027746946 -0.031542105 -127.99727 0 949900 -127.99727 -127.99727 -0.010600349 -0.009299015 -0.017436027 -0.0050660055 -127.99727 0 950000 -127.99727 -127.99727 0.00065414002 0.00019939816 0.0010701336 0.00069288824 -127.99727 0 950100 -127.99727 -127.99727 8.6923394e-08 -1.9881671e-08 1.1184149e-08 2.694677e-07 -127.99727 0 950200 -127.99727 -127.99727 -8.2108775e-08 -3.6988684e-08 -1.2726744e-07 -8.20702e-08 -127.99727 0 950279 -127.99727 -127.99727 -4.4154731e-09 4.317053e-08 -1.5279898e-09 -5.4888959e-08 -127.99727 0 Loop time of 1.33415 on 1 procs for 781 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 = -127.995470008 -127.997268098 -127.997268098 Force two-norm initial, final = 0.612729 1.48333e-10 Force max component initial, final = 0.52864 1.12816e-10 Final line search alpha, max atom move = 1 1.12816e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0449 | 1.0449 | 1.0449 | 0.0 | 78.32 Neigh | 0.10715 | 0.10715 | 0.10715 | 0.0 | 8.03 Comm | 0.054792 | 0.054792 | 0.054792 | 0.0 | 4.11 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.09 Other | | 0.1259 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52090 ave 52090 max 52090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52090 Ave neighs/atom = 449.052 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950279 -128.03979 -128.03979 -108.03913 98.958573 -136.44452 -286.63143 -128.03979 0 950300 -128.04168 -128.04168 7.3380965 7.0846725 9.5317114 5.3979056 -128.04168 0 950400 -128.04193 -128.04193 -8.4524465 -14.854299 -1.9319413 -8.5710988 -128.04193 0 950500 -128.04196 -128.04196 1.0022456 1.1914405 0.095548878 1.7197476 -128.04196 0 950600 -128.04196 -128.04196 0.024210876 0.014828792 0.014207946 0.043595889 -128.04196 0 950700 -128.04196 -128.04196 -0.0020280779 -0.012758908 -0.0035278734 0.010202548 -128.04196 0 950800 -128.04196 -128.04196 -3.0630143e-06 4.1358349e-05 -5.1855509e-05 1.3081179e-06 -128.04196 0 950900 -128.04196 -128.04196 3.6803684e-07 2.8556807e-07 4.0010389e-07 4.1843857e-07 -128.04196 0 951000 -128.04196 -128.04196 3.5545365e-10 -9.5910887e-10 7.2660549e-09 -5.2405851e-09 -128.04196 0 951019 -128.04196 -128.04196 -5.6149154e-09 -5.4051277e-09 -5.3217594e-09 -6.1178593e-09 -128.04196 0 Loop time of 1.30563 on 1 procs for 740 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 = -128.039791161 -128.041958123 -128.041958123 Force two-norm initial, final = 0.697656 2.30971e-11 Force max component initial, final = 0.588976 1.25718e-11 Final line search alpha, max atom move = 1 1.25718e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0053 | 1.0053 | 1.0053 | 0.0 | 77.00 Neigh | 0.14751 | 0.14751 | 0.14751 | 0.0 | 11.30 Comm | 0.044804 | 0.044804 | 0.044804 | 0.0 | 3.43 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.03 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.06 Other | | 0.1068 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52103 ave 52103 max 52103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52103 Ave neighs/atom = 449.164 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 : 951019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951019 -128.08189 -128.08189 -97.216016 123.51749 -157.35686 -257.80867 -128.08189 0 951100 -128.08371 -128.08371 -17.196502 -11.813112 -29.693888 -10.082506 -128.08371 0 951200 -128.08377 -128.08377 -0.52845059 -1.0464542 -0.018035769 -0.5208618 -128.08377 0 951300 -128.08377 -128.08377 -0.34884681 0.0014787642 -0.74731977 -0.30069941 -128.08377 0 951400 -128.08377 -128.08377 -0.021778744 0.071495553 0.022449175 -0.15928096 -128.08377 0 951500 -128.08377 -128.08377 0.12317356 0.24657033 -0.10424425 0.2271946 -128.08377 0 951600 -128.08377 -128.08377 0.02901634 0.079352205 0.0035131021 0.004183713 -128.08377 0 951700 -128.08377 -128.08377 0.028969438 0.048148807 -0.018377642 0.057137148 -128.08377 0 951800 -128.08377 -128.08377 0.0012048583 0.013100279 0.0024375086 -0.011923213 -128.08377 0 951900 -128.08377 -128.08377 0.00017166326 0.00018611861 0.00011949974 0.00020937143 -128.08377 0 951961 -128.08377 -128.08377 -5.8701161e-06 -2.1559066e-06 -7.7487181e-06 -7.7057234e-06 -128.08377 0 Loop time of 1.586 on 1 procs for 942 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 = -128.081889188 -128.083774181 -128.083774181 Force two-norm initial, final = 0.683213 4.70238e-08 Force max component initial, final = 0.529627 1.59177e-08 Final line search alpha, max atom move = 1 1.59177e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2549 | 1.2549 | 1.2549 | 0.0 | 79.13 Neigh | 0.11209 | 0.11209 | 0.11209 | 0.0 | 7.07 Comm | 0.064404 | 0.064404 | 0.064404 | 0.0 | 4.06 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.02 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.08 Other | | 0.1529 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52063 ave 52063 max 52063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52063 Ave neighs/atom = 448.819 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 : 951961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951961 -128.11201 -128.11201 -68.22034 147.41559 -170.83715 -181.23945 -128.11201 0 952000 -128.11293 -128.11293 -9.0779507 -23.808535 -10.38847 6.9631528 -128.11293 0 952100 -128.11299 -128.11299 -2.6412674 -1.4620649 -1.0100184 -5.451719 -128.11299 0 952200 -128.113 -128.113 -0.24903878 0.26501854 -0.074181723 -0.93795314 -128.113 0 952300 -128.113 -128.113 0.14506802 0.27923333 0.31014529 -0.15417456 -128.113 0 952400 -128.113 -128.113 -0.0074170777 -0.00068286843 -0.021904512 0.00033614734 -128.113 0 952500 -128.113 -128.113 0.0040939637 0.0031761602 0.003093541 0.0060121899 -128.113 0 952600 -128.113 -128.113 3.7889374e-05 0.00089057049 -7.8401411e-05 -0.00069850095 -128.113 0 952700 -128.113 -128.113 -4.6357218e-05 -6.713686e-05 -7.5461867e-05 3.5270733e-06 -128.113 0 952751 -128.113 -128.113 3.9920619e-08 -6.5740242e-08 -2.5019253e-08 2.1052135e-07 -128.113 0 Loop time of 1.30194 on 1 procs for 790 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 = -128.112014089 -128.112995571 -128.112995571 Force two-norm initial, final = 0.60173 4.56667e-10 Force max component initial, final = 0.37225 4.32413e-10 Final line search alpha, max atom move = 1 4.32413e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0092 | 1.0092 | 1.0092 | 0.0 | 77.52 Neigh | 0.11554 | 0.11554 | 0.11554 | 0.0 | 8.87 Comm | 0.051306 | 0.051306 | 0.051306 | 0.0 | 3.94 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.03 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.08 Other | | 0.1245 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52031 ave 52031 max 52031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52031 Ave neighs/atom = 448.543 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 : 952751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952751 -128.11799 -128.11799 -11.725966 169.3906 -172.08119 -32.487309 -128.11799 0 952800 -128.11811 -128.11811 -0.20826866 -0.18487582 -0.29928487 -0.14064529 -128.11811 0 952900 -128.11812 -128.11812 -0.055372515 -0.018582918 -0.099159601 -0.048375027 -128.11812 0 953000 -128.11812 -128.11812 0.12255758 0.035437437 0.14406387 0.18817142 -128.11812 0 953100 -128.11812 -128.11812 -0.0031360587 -0.0077245727 0.0022921586 -0.0039757621 -128.11812 0 953200 -128.11812 -128.11812 -3.0075079e-05 1.9657116e-05 -0.00010913369 -7.4865804e-07 -128.11812 0 953300 -128.11812 -128.11812 -1.5409058e-06 -1.2486349e-06 -5.9964991e-07 -2.7744326e-06 -128.11812 0 953400 -128.11812 -128.11812 4.6182697e-08 4.093829e-08 4.8982574e-08 4.8627225e-08 -128.11812 0 953409 -128.11812 -128.11812 1.7962383e-08 2.0856408e-08 4.8944021e-09 2.813634e-08 -128.11812 0 Loop time of 1.11861 on 1 procs for 658 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 = -128.1179932 -128.118115653 -128.118115653 Force two-norm initial, final = 0.500628 7.61661e-11 Force max component initial, final = 0.35339 5.77821e-11 Final line search alpha, max atom move = 1 5.77821e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91428 | 0.91428 | 0.91428 | 0.0 | 81.73 Neigh | 0.023077 | 0.023077 | 0.023077 | 0.0 | 2.06 Comm | 0.063461 | 0.063461 | 0.063461 | 0.0 | 5.67 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.07 Other | | 0.1168 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52041 ave 52041 max 52041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52041 Ave neighs/atom = 448.629 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953409 -128.08903 -128.08903 69.284225 180.26685 -158.15846 185.74428 -128.08903 0 953500 -128.08998 -128.08998 -2.3672063 -2.9862116 -4.0716103 -0.043797122 -128.08998 0 953600 -128.08999 -128.08999 -0.52969486 0.26610639 -0.53153183 -1.3236592 -128.08999 0 953700 -128.08999 -128.08999 0.003132329 -0.0029742792 0.012003281 0.00036798528 -128.08999 0 953800 -128.08999 -128.08999 1.3418247e-05 0.0011066498 -0.0011269102 6.0515118e-05 -128.08999 0 953900 -128.08999 -128.08999 2.4015631e-06 1.5592706e-06 3.780126e-06 1.8652925e-06 -128.08999 0 954000 -128.08999 -128.08999 8.0024453e-09 2.4225432e-09 -9.3296518e-09 3.0914445e-08 -128.08999 0 954068 -128.08999 -128.08999 1.5695409e-09 1.3252635e-09 1.4204931e-09 1.9628662e-09 -128.08999 0 Loop time of 1.33623 on 1 procs for 659 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 = -128.089030377 -128.08999469 -128.08999469 Force two-norm initial, final = 0.630305 7.82032e-12 Force max component initial, final = 0.38144 4.03071e-12 Final line search alpha, max atom move = 1 4.03071e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 79.62 Neigh | 0.065439 | 0.065439 | 0.065439 | 0.0 | 4.90 Comm | 0.07267 | 0.07267 | 0.07267 | 0.0 | 5.44 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.06 Other | | 0.1332 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 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 : 954068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954068 -128.02248 -128.02248 160.89425 174.48538 -129.74556 437.94292 -128.02248 0 954100 -128.02679 -128.02679 7.1543713 6.1793779 12.833709 2.4500274 -128.02679 0 954200 -128.02715 -128.02715 -0.82002006 -0.45500166 -0.82157371 -1.1834848 -128.02715 0 954300 -128.02715 -128.02715 0.10993267 -0.53711161 0.94411783 -0.077208207 -128.02715 0 954400 -128.02715 -128.02715 0.035486497 -0.032009655 0.056461204 0.082007943 -128.02715 0 954500 -128.02715 -128.02715 -0.091790173 -0.069057092 -0.13826829 -0.068045133 -128.02715 0 954600 -128.02715 -128.02715 0.0004517196 0.00028639566 0.00038080914 0.00068795401 -128.02715 0 954631 -128.02715 -128.02715 -1.8011572e-05 -6.6878416e-05 -0.00015301578 0.00016585948 -128.02715 0 Loop time of 1.36746 on 1 procs for 563 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 = -128.022484505 -128.027153324 -128.027153324 Force two-norm initial, final = 1.02932 1.1988e-06 Force max component initial, final = 0.89947 3.40617e-07 Final line search alpha, max atom move = 1 3.40617e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0072 | 1.0072 | 1.0072 | 0.0 | 73.65 Neigh | 0.12226 | 0.12226 | 0.12226 | 0.0 | 8.94 Comm | 0.066607 | 0.066607 | 0.066607 | 0.0 | 4.87 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.1702 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 954631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954631 -127.92713 -127.92713 240.81956 148.68853 -94.707352 668.47749 -127.92713 0 954700 -127.93694 -127.93694 -7.7346212 -4.3151709 0.13945473 -19.028147 -127.93694 0 954800 -127.93713 -127.93713 0.11046562 -2.780307 0.81333734 2.2983665 -127.93713 0 954900 -127.93713 -127.93713 -0.1332117 0.12959404 -0.83655983 0.3073307 -127.93713 0 955000 -127.93713 -127.93713 2.8904607 1.3347705 2.3115859 5.0250257 -127.93713 0 955100 -127.93714 -127.93714 -0.059539705 -0.09809157 -0.070370749 -0.010156795 -127.93714 0 955200 -127.93714 -127.93714 -0.0023169592 -0.0023906855 -0.0039475828 -0.00061260938 -127.93714 0 955300 -127.93714 -127.93714 -4.7695619e-05 -0.00023997604 5.5142792e-05 4.174639e-05 -127.93714 0 955400 -127.93714 -127.93714 -8.6535663e-09 -2.2044434e-08 5.6225264e-08 -6.0141529e-08 -127.93714 0 955432 -127.93714 -127.93714 -2.7351746e-10 1.6894609e-08 -1.3495274e-08 -4.2198879e-09 -127.93714 0 Loop time of 1.63589 on 1 procs for 801 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.927130106 -127.937135216 -127.937135216 Force two-norm initial, final = 1.46022 4.59771e-11 Force max component initial, final = 1.37338 3.47261e-11 Final line search alpha, max atom move = 1 3.47261e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2571 | 1.2571 | 1.2571 | 0.0 | 76.84 Neigh | 0.13416 | 0.13416 | 0.13416 | 0.0 | 8.20 Comm | 0.075571 | 0.075571 | 0.075571 | 0.0 | 4.62 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.08 Other | | 0.1676 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52011 ave 52011 max 52011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52011 Ave neighs/atom = 448.371 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955432 -127.81794 -127.81794 288.03802 108.12326 -62.842731 818.83353 -127.81794 0 955500 -127.83174 -127.83174 -2.9525968 -10.041981 -5.8421306 7.0263212 -127.83174 0 955600 -127.83216 -127.83216 -1.9729791 -4.258885 4.8736786 -6.533731 -127.83216 0 955700 -127.83219 -127.83219 0.18680736 0.13367366 0.020015987 0.40673243 -127.83219 0 955800 -127.83219 -127.83219 -0.012592961 0.0048734629 -0.022130503 -0.020521845 -127.83219 0 955900 -127.83219 -127.83219 0.0083462717 0.012400104 -0.007522747 0.020161458 -127.83219 0 956000 -127.83219 -127.83219 -6.2095475e-05 3.0315515e-05 2.0963091e-05 -0.00023756503 -127.83219 0 956100 -127.83219 -127.83219 9.6315305e-05 -2.7156566e-05 1.4763891e-05 0.00030133859 -127.83219 0 956200 -127.83219 -127.83219 -6.7668719e-07 -4.2080577e-06 1.3035399e-06 8.744562e-07 -127.83219 0 956207 -127.83219 -127.83219 -4.1114847e-09 -6.081375e-09 -2.5643715e-09 -3.6887076e-09 -127.83219 0 Loop time of 1.77703 on 1 procs for 775 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 = -127.817938531 -127.832185832 -127.832185832 Force two-norm initial, final = 1.7512 3.0555e-11 Force max component initial, final = 1.68306 1.25082e-11 Final line search alpha, max atom move = 1 1.25082e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3355 | 1.3355 | 1.3355 | 0.0 | 75.15 Neigh | 0.14803 | 0.14803 | 0.14803 | 0.0 | 8.33 Comm | 0.10301 | 0.10301 | 0.10301 | 0.0 | 5.80 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.02 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.06 Other | | 0.1889 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 127 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956207 -127.70778 -127.70778 303.10503 67.59868 -37.890209 879.60662 -127.70778 0 956300 -127.7232 -127.7232 -43.092822 -35.508328 -47.421889 -46.348249 -127.7232 0 956400 -127.72367 -127.72367 -1.5066578 -2.4235745 -1.6099127 -0.48648627 -127.72367 0 956500 -127.72368 -127.72368 0.44563857 2.9254749 -0.99959863 -0.58896062 -127.72368 0 956600 -127.72368 -127.72368 -0.60311432 -1.2052171 0.090490342 -0.6946162 -127.72368 0 956700 -127.72368 -127.72368 0.011450185 -0.010391586 0.031408427 0.013333716 -127.72368 0 956800 -127.72368 -127.72368 -0.0091012718 -0.069879209 0.0043899339 0.03818546 -127.72368 0 956900 -127.72368 -127.72368 -0.0051163157 -0.014219272 -0.040916156 0.039786481 -127.72368 0 957000 -127.72368 -127.72368 -0.0084148991 0.010081005 0.0010110221 -0.036336724 -127.72368 0 957028 -127.72368 -127.72368 0.00034805693 -2.7784794e-05 -7.3745103e-05 0.0011457007 -127.72368 0 Loop time of 1.73293 on 1 procs for 821 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 = -127.70778283 -127.72367877 -127.72367877 Force two-norm initial, final = 1.86723 1.00445e-05 Force max component initial, final = 1.80902 2.38662e-06 Final line search alpha, max atom move = 1 2.38662e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2259 | 1.2259 | 1.2259 | 0.0 | 70.74 Neigh | 0.21727 | 0.21727 | 0.21727 | 0.0 | 12.54 Comm | 0.089451 | 0.089451 | 0.089451 | 0.0 | 5.16 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.02 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.06 Other | | 0.1989 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51868 ave 51868 max 51868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51868 Ave neighs/atom = 447.138 Neighbor list builds = 160 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957028 -127.60439 -127.60439 290.38549 24.653612 -21.219407 867.72226 -127.60439 0 957100 -127.61934 -127.61934 -3.665501 -2.6951567 -5.2764061 -3.0249403 -127.61934 0 957200 -127.61957 -127.61957 0.0015972623 -0.50644637 -1.2357034 1.7469415 -127.61957 0 957300 -127.61958 -127.61958 0.014954418 0.17617619 -0.15443188 0.02311894 -127.61958 0 957400 -127.61958 -127.61958 -0.1924118 -0.080537593 -0.43619456 -0.060503233 -127.61958 0 957500 -127.61958 -127.61958 -0.0043771732 -0.0057383747 0.016559669 -0.023952814 -127.61958 0 957600 -127.61958 -127.61958 -0.0046853455 -0.0053934001 -0.020805323 0.012142687 -127.61958 0 957700 -127.61958 -127.61958 -0.0030541311 -0.0050304532 0.0013445545 -0.0054764947 -127.61958 0 957800 -127.61958 -127.61958 1.3704778e-06 4.4928838e-05 4.3057145e-05 -8.3874549e-05 -127.61958 0 957900 -127.61958 -127.61958 -3.8597873e-09 1.9982845e-09 1.2501786e-08 -2.6079432e-08 -127.61958 0 957992 -127.61958 -127.61958 -3.3253984e-10 -1.8263405e-10 -4.2565646e-10 -3.8932902e-10 -127.61958 0 Loop time of 2.11845 on 1 procs for 964 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 = -127.604393686 -127.619582462 -127.619582462 Force two-norm initial, final = 1.83635 1.91529e-12 Force max component initial, final = 1.78571 8.76475e-13 Final line search alpha, max atom move = 1 8.76475e-13 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5622 | 1.5622 | 1.5622 | 0.0 | 73.74 Neigh | 0.18161 | 0.18161 | 0.18161 | 0.0 | 8.57 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 4.77 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.02 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.06 Other | | 0.2719 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51820 ave 51820 max 51820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51820 Ave neighs/atom = 446.724 Neighbor list builds = 160 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 : 957992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957992 -127.51107 -127.51107 269.57484 1.9557701 -9.9867796 816.75554 -127.51107 0 958000 -127.5202 -127.5202 -69.494243 95.758615 66.518635 -370.75998 -127.5202 0 958100 -127.5242 -127.5242 -2.8934254 -0.2155807 -5.8077175 -2.656978 -127.5242 0 958200 -127.52434 -127.52434 -3.1529806 -3.0082278 -1.6286932 -4.8220208 -127.52434 0 958300 -127.52434 -127.52434 0.33249148 0.13708306 0.24682782 0.61356355 -127.52434 0 958400 -127.52434 -127.52434 0.35004947 0.38679387 0.14544225 0.5179123 -127.52434 0 958500 -127.52434 -127.52434 0.013250173 0.024155348 -0.0093645433 0.024959714 -127.52434 0 958600 -127.52434 -127.52434 0.0097209674 0.0088559908 0.018073561 0.0022333506 -127.52434 0 958700 -127.52434 -127.52434 0.0035996104 0.0084322763 -0.0038469018 0.0062134568 -127.52434 0 958800 -127.52434 -127.52434 0.00067138642 0.00086367663 0.00057983936 0.00057064328 -127.52434 0 958900 -127.52434 -127.52434 3.9171088e-07 6.9132173e-07 1.335437e-06 -8.5162612e-07 -127.52434 0 958997 -127.52434 -127.52434 -1.3453429e-08 9.7248791e-09 -2.586825e-08 -2.4216914e-08 -127.52434 0 Loop time of 2.3066 on 1 procs for 1005 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 = -127.511071263 -127.52433962 -127.52433962 Force two-norm initial, final = 1.72688 8.27376e-11 Force max component initial, final = 1.68188 5.32976e-11 Final line search alpha, max atom move = 1 5.32976e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7458 | 1.7458 | 1.7458 | 0.0 | 75.69 Neigh | 0.20876 | 0.20876 | 0.20876 | 0.0 | 9.05 Comm | 0.10086 | 0.10086 | 0.10086 | 0.0 | 4.37 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.02 Modify | 0.0014992 | 0.0014992 | 0.0014992 | 0.0 | 0.06 Other | | 0.2493 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51775 ave 51775 max 51775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51775 Ave neighs/atom = 446.336 Neighbor list builds = 137 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 : 958997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958997 -127.4292 -127.4292 241.12766 -13.510349 -3.7323855 740.6257 -127.4292 0 959000 -127.43022 -127.43022 208.87334 107.00363 84.873147 434.74324 -127.43022 0 959100 -127.44001 -127.44001 -2.0593396 -11.307525 -3.3161727 8.4456786 -127.44001 0 959200 -127.44005 -127.44005 0.5715451 2.2052481 1.0798916 -1.5705044 -127.44005 0 959300 -127.44006 -127.44006 0.17690972 0.15843481 0.30021636 0.072077983 -127.44006 0 959400 -127.44006 -127.44006 -0.30139508 -0.495281 0.15432857 -0.56323281 -127.44006 0 959500 -127.44006 -127.44006 0.27578532 0.34375479 0.25324843 0.23035273 -127.44006 0 959600 -127.44006 -127.44006 -0.042833136 0.0047831431 -0.12869392 -0.0045886312 -127.44006 0 959700 -127.44006 -127.44006 0.013278982 0.2627279 -0.2298556 0.0069646516 -127.44006 0 959800 -127.44006 -127.44006 0.00042575941 0.0020108414 0.0021359183 -0.0028694814 -127.44006 0 959900 -127.44006 -127.44006 0.0038680132 0.008400921 0.0064891221 -0.0032860034 -127.44006 0 959909 -127.44006 -127.44006 0.00037791832 -0.00046585429 0.00075286414 0.00084674513 -127.44006 0 Loop time of 1.59879 on 1 procs for 912 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 = -127.429198889 -127.44005744 -127.44005744 Force two-norm initial, final = 1.56555 3.00964e-06 Force max component initial, final = 1.52604 1.74467e-06 Final line search alpha, max atom move = 1 1.74467e-06 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2166 | 1.2166 | 1.2166 | 0.0 | 76.09 Neigh | 0.16287 | 0.16287 | 0.16287 | 0.0 | 10.19 Comm | 0.072309 | 0.072309 | 0.072309 | 0.0 | 4.52 Output | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.04 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.08 Other | | 0.1452 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51682 ave 51682 max 51682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51682 Ave neighs/atom = 445.534 Neighbor list builds = 170 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959909 -127.43687 -127.43687 8.1469321 1.9369347 -3.0090723 25.512934 -127.43687 0 960000 -127.43688 -127.43688 0.20893927 0.71313586 0.25624026 -0.34255831 -127.43688 0 960100 -127.43688 -127.43688 -0.12083551 0.14911588 -0.32193918 -0.18968321 -127.43688 0 960200 -127.43688 -127.43688 -0.029714645 0.02760589 -0.048320015 -0.068429809 -127.43688 0 960300 -127.43688 -127.43688 0.00030645167 -0.004674534 0.0017424322 0.0038514568 -127.43688 0 960400 -127.43688 -127.43688 -2.3504989e-05 -0.0001644325 8.4585063e-05 9.3324721e-06 -127.43688 0 960429 -127.43688 -127.43688 3.9236264e-06 0.00040657306 -0.00029995631 -9.4845865e-05 -127.43688 0 Loop time of 0.844044 on 1 procs for 520 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 = -127.436869596 -127.436884332 -127.436884332 Force two-norm initial, final = 0.0544204 1.07987e-06 Force max component initial, final = 0.0525991 8.38235e-07 Final line search alpha, max atom move = 1 8.38235e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72102 | 0.72102 | 0.72102 | 0.0 | 85.42 Neigh | 0.01357 | 0.01357 | 0.01357 | 0.0 | 1.61 Comm | 0.029326 | 0.029326 | 0.029326 | 0.0 | 3.47 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.04 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.08 Other | | 0.07916 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 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 : 960429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960429 -127.35585 -127.35585 209.0462 -23.008064 -1.2556763 651.40233 -127.35585 0 960500 -127.36402 -127.36402 13.239292 -11.029154 34.137513 16.609515 -127.36402 0 960600 -127.36422 -127.36422 -10.614622 -7.939148 -6.7994522 -17.105267 -127.36422 0 960700 -127.36424 -127.36424 -0.1601006 -0.59742517 1.1439122 -1.0267888 -127.36424 0 960800 -127.36424 -127.36424 0.51537285 0.24405608 0.84059678 0.46146567 -127.36424 0 960900 -127.36424 -127.36424 -0.0015407712 0.0020959497 0.010197811 -0.016916075 -127.36424 0 961000 -127.36424 -127.36424 -4.6856474e-06 -6.7017494e-06 -4.7170272e-05 3.9815079e-05 -127.36424 0 961100 -127.36424 -127.36424 -7.8131424e-08 2.4125027e-07 2.5885074e-07 -7.3449528e-07 -127.36424 0 961200 -127.36424 -127.36424 -9.3263396e-09 -3.3446974e-09 -1.5992943e-08 -8.6413783e-09 -127.36424 0 961300 -127.36424 -127.36424 -2.6974336e-09 -3.0334289e-09 -5.0729193e-09 1.4047419e-11 -127.36424 0 961400 -127.36424 -127.36424 -1.7247283e-09 -7.341602e-10 -1.4863498e-09 -2.953675e-09 -127.36424 0 961436 -127.36424 -127.36424 -4.5023193e-09 -9.0988128e-09 -3.3291781e-09 -1.0789671e-09 -127.36424 0 Loop time of 1.80659 on 1 procs for 1007 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 = -127.355853907 -127.364238376 -127.364238376 Force two-norm initial, final = 1.37719 2.13385e-11 Force max component initial, final = 1.343 1.877e-11 Final line search alpha, max atom move = 1 1.877e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3775 | 1.3775 | 1.3775 | 0.0 | 76.25 Neigh | 0.15547 | 0.15547 | 0.15547 | 0.0 | 8.61 Comm | 0.06814 | 0.06814 | 0.06814 | 0.0 | 3.77 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.02 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.08 Other | | 0.2037 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51682 ave 51682 max 51682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51682 Ave neighs/atom = 445.534 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961436 -127.29684 -127.29684 175.36141 -29.698056 2.0001901 553.78209 -127.29684 0 961500 -127.30281 -127.30281 -1.5233566 -0.19519711 -3.8856173 -0.48925547 -127.30281 0 961600 -127.30298 -127.30298 8.6401697 9.5347674 11.499134 4.886608 -127.30298 0 961700 -127.30298 -127.30298 0.41654986 0.36314159 0.7310604 0.15544759 -127.30298 0 961800 -127.30298 -127.30298 0.0052742499 0.10879429 -0.063749229 -0.029222307 -127.30298 0 961900 -127.30298 -127.30298 0.00034797066 -0.0013582911 0.0015101323 0.00089207081 -127.30298 0 962000 -127.30298 -127.30298 0.0001451774 0.00010657148 0.00020334065 0.00012562006 -127.30298 0 962075 -127.30298 -127.30298 1.6788651e-06 7.2278461e-07 2.7292408e-06 1.58457e-06 -127.30298 0 Loop time of 1.09385 on 1 procs for 639 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.296844487 -127.302979913 -127.302979913 Force two-norm initial, final = 1.17176 7.46025e-09 Force max component initial, final = 1.14233 5.63206e-09 Final line search alpha, max atom move = 1 5.63206e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84682 | 0.84682 | 0.84682 | 0.0 | 77.42 Neigh | 0.095204 | 0.095204 | 0.095204 | 0.0 | 8.70 Comm | 0.039677 | 0.039677 | 0.039677 | 0.0 | 3.63 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.07 Other | | 0.1111 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51602 ave 51602 max 51602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51602 Ave neighs/atom = 444.845 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962075 -127.24829 -127.24829 143.50859 -29.876218 1.5018357 458.90014 -127.24829 0 962100 -127.25211 -127.25211 -21.679848 -41.946453 -5.0967855 -17.996306 -127.25211 0 962200 -127.25255 -127.25255 -1.0656667 3.1345321 -0.62291135 -5.7086208 -127.25255 0 962300 -127.25255 -127.25255 -0.065326682 0.28569252 -0.568276 0.086603435 -127.25255 0 962400 -127.25255 -127.25255 0.027376844 0.048513068 -0.0047600519 0.038377516 -127.25255 0 962500 -127.25255 -127.25255 -0.0015822773 -0.011474231 0.013221161 -0.006493762 -127.25255 0 962600 -127.25255 -127.25255 -0.00061510954 -0.00027515271 -0.001544628 -2.554789e-05 -127.25255 0 962700 -127.25255 -127.25255 -2.3713266e-05 4.2085753e-06 -4.3182299e-05 -3.2166073e-05 -127.25255 0 962800 -127.25255 -127.25255 1.6257031e-06 -1.0650302e-07 3.9480969e-06 1.0355153e-06 -127.25255 0 962827 -127.25255 -127.25255 3.5216866e-07 7.3262548e-06 -7.925274e-06 1.6555252e-06 -127.25255 0 Loop time of 1.30806 on 1 procs for 752 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 = -127.248291685 -127.252550288 -127.252550288 Force two-norm initial, final = 0.971564 2.96967e-08 Force max component initial, final = 0.947034 1.6361e-08 Final line search alpha, max atom move = 1 1.6361e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0115 | 1.0115 | 1.0115 | 0.0 | 77.33 Neigh | 0.088126 | 0.088126 | 0.088126 | 0.0 | 6.74 Comm | 0.067932 | 0.067932 | 0.067932 | 0.0 | 5.19 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.09 Other | | 0.1392 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51546 ave 51546 max 51546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51546 Ave neighs/atom = 444.362 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 : 962827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962827 -127.20967 -127.20967 111.23281 -31.742306 0.26546131 365.17526 -127.20967 0 962900 -127.21237 -127.21237 19.498245 -1.8698486 38.749419 21.615164 -127.21237 0 963000 -127.21241 -127.21241 -0.73127799 2.1226848 -1.3064448 -3.010074 -127.21241 0 963100 -127.21241 -127.21241 0.07698899 0.10056581 0.063520956 0.0668802 -127.21241 0 963200 -127.21241 -127.21241 0.16098678 0.42402072 -0.02864293 0.087582555 -127.21241 0 963300 -127.21241 -127.21241 0.0072983963 0.015970512 0.012022567 -0.0060978897 -127.21241 0 963400 -127.21241 -127.21241 0.001933104 0.0030448807 0.00067474779 0.0020796835 -127.21241 0 963481 -127.21241 -127.21241 -5.141985e-06 -6.8355621e-06 -7.4821806e-06 -1.1082124e-06 -127.21241 0 Loop time of 1.27415 on 1 procs for 654 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.209670835 -127.21241217 -127.21241217 Force two-norm initial, final = 0.774416 3.14766e-08 Force max component initial, final = 0.753901 1.54511e-08 Final line search alpha, max atom move = 1 1.54511e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92491 | 0.92491 | 0.92491 | 0.0 | 72.59 Neigh | 0.17342 | 0.17342 | 0.17342 | 0.0 | 13.61 Comm | 0.057191 | 0.057191 | 0.057191 | 0.0 | 4.49 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0039992 | 0.0039992 | 0.0039992 | 0.0 | 0.31 Other | | 0.1145 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51524 ave 51524 max 51524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51524 Ave neighs/atom = 444.172 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 : 963481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963481 -127.18036 -127.18036 85.734486 -22.093452 1.2717445 278.02516 -127.18036 0 963500 -127.18174 -127.18174 13.883351 -3.5934351 -6.637783 51.881272 -127.18174 0 963600 -127.18196 -127.18196 -1.0769618 5.005004 -0.30425148 -7.9316379 -127.18196 0 963700 -127.18197 -127.18197 0.16088827 -0.11727954 0.39361927 0.20632508 -127.18197 0 963800 -127.18197 -127.18197 0.17627446 -0.04785817 0.059814874 0.51686666 -127.18197 0 963900 -127.18197 -127.18197 -0.034087028 -0.13282551 -0.20154202 0.23210645 -127.18197 0 964000 -127.18197 -127.18197 -0.046343722 -0.04285157 -0.062002 -0.034177598 -127.18197 0 964100 -127.18197 -127.18197 0.018798315 0.07035916 0.027869163 -0.041833377 -127.18197 0 964200 -127.18197 -127.18197 2.1600481e-05 0.00050937537 -0.00068186508 0.00023729115 -127.18197 0 964300 -127.18197 -127.18197 4.6230963e-06 6.7574976e-06 2.5755741e-06 4.5362173e-06 -127.18197 0 964376 -127.18197 -127.18197 -7.7522395e-09 1.2144388e-08 2.6252933e-08 -6.1654039e-08 -127.18197 0 Loop time of 1.65962 on 1 procs for 895 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 = -127.180362503 -127.181968346 -127.181968346 Force two-norm initial, final = 0.589165 1.66105e-10 Force max component initial, final = 0.574156 1.27324e-10 Final line search alpha, max atom move = 1 1.27324e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3648 | 1.3648 | 1.3648 | 0.0 | 82.24 Neigh | 0.079089 | 0.079089 | 0.079089 | 0.0 | 4.77 Comm | 0.058203 | 0.058203 | 0.058203 | 0.0 | 3.51 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.03 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.07 Other | | 0.1558 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51449 ave 51449 max 51449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51449 Ave neighs/atom = 443.526 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 : 964376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964376 -127.15998 -127.15998 57.708333 -17.685954 1.5898095 189.22114 -127.15998 0 964400 -127.16066 -127.16066 -1.8198929 -5.2168003 -7.1350636 6.8921853 -127.16066 0 964500 -127.16075 -127.16075 -2.3019122 0.073817041 -4.4719603 -2.5075934 -127.16075 0 964600 -127.16075 -127.16075 0.47801496 0.1788093 0.1738844 1.0813512 -127.16075 0 964700 -127.16075 -127.16075 0.013971631 0.10263639 -0.05641376 -0.0043077391 -127.16075 0 964800 -127.16075 -127.16075 -0.027129492 -0.043447178 -0.0050586815 -0.032882616 -127.16075 0 964900 -127.16075 -127.16075 -0.001755317 8.7090339e-05 -0.0061810142 0.00082797278 -127.16075 0 965000 -127.16075 -127.16075 -6.5951452e-05 -0.00047019003 0.00046468512 -0.00019234945 -127.16075 0 965100 -127.16075 -127.16075 -2.517081e-06 -2.2155274e-06 -2.7273142e-06 -2.6084014e-06 -127.16075 0 965200 -127.16075 -127.16075 -1.8952742e-08 -2.7759013e-08 -8.0795558e-09 -2.1019656e-08 -127.16075 0 965277 -127.16075 -127.16075 -8.1147734e-09 2.4146301e-09 -1.2978491e-08 -1.3780459e-08 -127.16075 0 Loop time of 1.57071 on 1 procs for 901 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 = -127.159977588 -127.160753722 -127.160753722 Force two-norm initial, final = 0.401744 4.18041e-11 Force max component initial, final = 0.390859 2.84654e-11 Final line search alpha, max atom move = 1 2.84654e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2801 | 1.2801 | 1.2801 | 0.0 | 81.50 Neigh | 0.059525 | 0.059525 | 0.059525 | 0.0 | 3.79 Comm | 0.053027 | 0.053027 | 0.053027 | 0.0 | 3.38 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.07 Other | | 0.1766 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 965277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965277 -127.14828 -127.14828 32.381571 -11.760481 0.45010224 108.45509 -127.14828 0 965300 -127.14851 -127.14851 -6.2400033 -3.5432466 -8.1639869 -7.0127763 -127.14851 0 965400 -127.14854 -127.14854 -0.15811736 -0.22381889 -0.21445765 -0.036075538 -127.14854 0 965500 -127.14854 -127.14854 -0.0065159927 -0.025219864 -0.025443262 0.031115148 -127.14854 0 965600 -127.14854 -127.14854 0.0072840978 0.016108785 0.0031250671 0.0026184413 -127.14854 0 965700 -127.14854 -127.14854 0.0017799046 -0.0034771515 0.0046194129 0.0041974525 -127.14854 0 965800 -127.14854 -127.14854 9.1316009e-07 -8.6518344e-06 -3.2384138e-07 1.1715156e-05 -127.14854 0 965900 -127.14854 -127.14854 7.740999e-09 9.6731704e-09 1.0431616e-09 1.2506665e-08 -127.14854 0 966000 -127.14854 -127.14854 -1.2133507e-09 -2.0741773e-09 -1.4588238e-09 -1.0705118e-10 -127.14854 0 966018 -127.14854 -127.14854 -1.0938918e-09 -1.2777904e-09 -1.9185318e-09 -8.5353306e-11 -127.14854 0 Loop time of 1.22448 on 1 procs for 741 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 = -127.148278886 -127.148538021 -127.148538021 Force two-norm initial, final = 0.230606 5.00528e-12 Force max component initial, final = 0.224065 3.96397e-12 Final line search alpha, max atom move = 1 3.96397e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99937 | 0.99937 | 0.99937 | 0.0 | 81.62 Neigh | 0.044087 | 0.044087 | 0.044087 | 0.0 | 3.60 Comm | 0.046711 | 0.046711 | 0.046711 | 0.0 | 3.81 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.03 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.09 Other | | 0.1329 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 966018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966018 -127.14497 -127.14497 11.688334 1.5311376 0.47530499 33.058558 -127.14497 0 966100 -127.145 -127.145 -1.1586244 -0.081207753 -3.2114597 -0.18320591 -127.145 0 966200 -127.145 -127.145 0.13564016 -0.22054868 0.43720554 0.19026363 -127.145 0 966300 -127.145 -127.145 -0.076037286 -0.2003937 -0.091186637 0.063468483 -127.145 0 966400 -127.145 -127.145 -0.001798178 0.00055486112 -0.0026155162 -0.003333879 -127.145 0 966500 -127.145 -127.145 -0.0063403827 0.012533287 -0.014717239 -0.016837196 -127.145 0 966600 -127.145 -127.145 -0.010757253 -0.011440669 -0.005696194 -0.015134896 -127.145 0 966700 -127.145 -127.145 -0.00082149313 -0.0014794754 -0.00089147107 -9.3532955e-05 -127.145 0 966800 -127.145 -127.145 -2.309161e-07 -2.5425716e-06 3.636357e-06 -1.7865338e-06 -127.145 0 966900 -127.145 -127.145 9.833305e-08 1.4014883e-07 9.672643e-08 5.8123884e-08 -127.145 0 966920 -127.145 -127.145 -6.4841495e-09 5.1797546e-09 -4.6845604e-09 -1.9947643e-08 -127.145 0 Loop time of 1.35599 on 1 procs for 902 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 = -127.144974886 -127.144997834 -127.144997834 Force two-norm initial, final = 0.0698263 4.7663e-11 Force max component initial, final = 0.0683046 4.12154e-11 Final line search alpha, max atom move = 1 4.12154e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1375 | 1.1375 | 1.1375 | 0.0 | 83.89 Neigh | 0.011493 | 0.011493 | 0.011493 | 0.0 | 0.85 Comm | 0.04834 | 0.04834 | 0.04834 | 0.0 | 3.56 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.02 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.08 Other | | 0.1572 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966920 -127.15005 -127.15005 -16.830617 1.8069191 -4.9566804 -47.34209 -127.15005 0 967000 -127.1501 -127.1501 0.85235716 0.75771976 1.0332357 0.766116 -127.1501 0 967100 -127.1501 -127.1501 0.42395193 0.36998818 0.40680026 0.49506736 -127.1501 0 967200 -127.1501 -127.1501 0.22252408 0.35396564 -0.020887475 0.33449407 -127.1501 0 967300 -127.1501 -127.1501 0.05370368 -0.35521916 1.2223976 -0.70606737 -127.1501 0 967400 -127.1501 -127.1501 0.005148249 -0.0061769442 0.036622059 -0.015000368 -127.1501 0 967500 -127.1501 -127.1501 -2.8416383e-06 8.0809082e-05 -0.00021254767 0.00012321367 -127.1501 0 967600 -127.1501 -127.1501 6.0567844e-06 1.0808817e-05 7.1006674e-06 2.6086928e-07 -127.1501 0 967700 -127.1501 -127.1501 1.138143e-08 7.0918346e-08 1.0794172e-07 -1.4471577e-07 -127.1501 0 967744 -127.1501 -127.1501 4.2369712e-09 4.6384739e-09 3.0257656e-09 5.046674e-09 -127.1501 0 Loop time of 1.20971 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.150052751 -127.150100655 -127.150100655 Force two-norm initial, final = 0.100473 2.56418e-11 Force max component initial, final = 0.09782 1.04276e-11 Final line search alpha, max atom move = 1 1.04276e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0106 | 1.0106 | 1.0106 | 0.0 | 83.54 Neigh | 0.026759 | 0.026759 | 0.026759 | 0.0 | 2.21 Comm | 0.045907 | 0.045907 | 0.045907 | 0.0 | 3.79 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.09 Other | | 0.1251 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 967744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967744 -127.16358 -127.16358 -36.347766 11.665324 -2.0463748 -118.66225 -127.16358 0 967800 -127.16389 -127.16389 3.2509851 2.286797 2.6491715 4.8169868 -127.16389 0 967900 -127.1639 -127.1639 -0.2230328 -0.44975639 -0.7745728 0.5552308 -127.1639 0 968000 -127.1639 -127.1639 -0.03958299 -0.26207483 0.11600936 0.027316505 -127.1639 0 968100 -127.1639 -127.1639 -0.002786007 -0.18121416 -0.24063213 0.41348827 -127.1639 0 968200 -127.1639 -127.1639 0.1249598 0.1442871 0.014244624 0.21634768 -127.1639 0 968300 -127.1639 -127.1639 -0.001964829 -0.005721288 0.0007571067 -0.00093030557 -127.1639 0 968400 -127.1639 -127.1639 5.8925673e-05 9.8291287e-05 0.00010848305 -2.9997317e-05 -127.1639 0 968500 -127.1639 -127.1639 -5.5010706e-06 -3.3173069e-06 9.583127e-06 -2.2769032e-05 -127.1639 0 968535 -127.1639 -127.1639 -1.2537271e-08 -8.0624118e-08 -1.3647716e-07 1.7948947e-07 -127.1639 0 Loop time of 1.19494 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.163577449 -127.163902552 -127.163902552 Force two-norm initial, final = 0.252028 4.95952e-10 Force max component initial, final = 0.245173 3.70849e-10 Final line search alpha, max atom move = 1 3.70849e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97044 | 0.97044 | 0.97044 | 0.0 | 81.21 Neigh | 0.056295 | 0.056295 | 0.056295 | 0.0 | 4.71 Comm | 0.046899 | 0.046899 | 0.046899 | 0.0 | 3.92 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.08 Other | | 0.1201 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968535 -127.1859 -127.1859 -59.773114 14.657901 -1.9386598 -192.03858 -127.1859 0 968600 -127.18673 -127.18673 1.2953022 1.9928534 0.85872285 1.0343303 -127.18673 0 968700 -127.18676 -127.18676 -1.3997898 -8.482388 2.2782219 2.0047969 -127.18676 0 968800 -127.18676 -127.18676 -0.1184336 -0.032075204 -0.2455258 -0.077699806 -127.18676 0 968900 -127.18676 -127.18676 0.022673818 -0.65416951 0.29977183 0.42241913 -127.18676 0 969000 -127.18676 -127.18676 -0.0082152798 -0.015340181 0.005603851 -0.014909509 -127.18676 0 969100 -127.18676 -127.18676 0.0015995156 0.038371874 -0.021100437 -0.01247289 -127.18676 0 969200 -127.18676 -127.18676 -0.0038775573 0.010489579 0.0067754795 -0.028897731 -127.18676 0 969300 -127.18676 -127.18676 6.2109906e-07 2.536074e-05 1.8106456e-06 -2.5308088e-05 -127.18676 0 969400 -127.18676 -127.18676 1.9429705e-10 -1.7461642e-09 -4.2570638e-09 6.5861192e-09 -127.18676 0 969481 -127.18676 -127.18676 -8.6204756e-10 -1.6541929e-09 8.8940254e-10 -1.8213523e-09 -127.18676 0 Loop time of 1.42628 on 1 procs for 946 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.185895252 -127.186759735 -127.186759735 Force two-norm initial, final = 0.407051 6.21189e-12 Force max component initial, final = 0.396734 3.76272e-12 Final line search alpha, max atom move = 1 3.76272e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1415 | 1.1415 | 1.1415 | 0.0 | 80.03 Neigh | 0.08807 | 0.08807 | 0.08807 | 0.0 | 6.17 Comm | 0.055413 | 0.055413 | 0.055413 | 0.0 | 3.89 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.08 Other | | 0.1399 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51468 ave 51468 max 51468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51468 Ave neighs/atom = 443.69 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 : 969481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969481 -127.21724 -127.21724 -82.072353 20.817253 -0.50535442 -266.52896 -127.21724 0 969500 -127.21867 -127.21867 -4.1435753 -9.0297546 0.61930031 -4.0202716 -127.21867 0 969600 -127.21891 -127.21891 -3.9015514 -11.426052 2.4257129 -2.7043154 -127.21891 0 969700 -127.21892 -127.21892 0.057551096 0.54392189 -0.070765128 -0.30050348 -127.21892 0 969800 -127.21892 -127.21892 0.045417464 -0.17231227 0.17289529 0.13566938 -127.21892 0 969900 -127.21892 -127.21892 0.021090889 -0.17175159 -0.053637419 0.28866167 -127.21892 0 970000 -127.21892 -127.21892 -0.019923502 -0.033183383 -0.0086669435 -0.017920178 -127.21892 0 970100 -127.21892 -127.21892 -0.005585241 -0.0058686925 -0.0043662022 -0.0065208283 -127.21892 0 970200 -127.21892 -127.21892 0.00011198181 0.00017456575 6.1781059e-05 9.9598612e-05 -127.21892 0 970300 -127.21892 -127.21892 1.5748835e-07 -4.2902681e-09 4.96885e-07 -2.0129697e-08 -127.21892 0 970340 -127.21892 -127.21892 -5.9385776e-09 -6.2049157e-09 -1.0243316e-08 -1.3675012e-09 -127.21892 0 Loop time of 1.33929 on 1 procs for 859 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.21724381 -127.218919025 -127.218919025 Force two-norm initial, final = 0.564741 5.736e-11 Force max component initial, final = 0.550524 2.11531e-11 Final line search alpha, max atom move = 1 2.11531e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 78.76 Neigh | 0.0981 | 0.0981 | 0.0981 | 0.0 | 7.32 Comm | 0.053219 | 0.053219 | 0.053219 | 0.0 | 3.97 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 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: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51516 ave 51516 max 51516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51516 Ave neighs/atom = 444.103 Neighbor list builds = 95 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970340 -127.25808 -127.25808 -105.02047 23.943336 -0.64628732 -338.35845 -127.25808 0 970400 -127.26075 -127.26075 -4.5342222 -10.734899 -4.9054729 2.037705 -127.26075 0 970500 -127.26084 -127.26084 0.16689231 -0.99999727 1.3971898 0.1034844 -127.26084 0 970600 -127.26084 -127.26084 0.036388164 0.10876687 0.21181171 -0.21141409 -127.26084 0 970700 -127.26084 -127.26084 -0.033883622 0.11530553 -0.26431141 0.047355018 -127.26084 0 970800 -127.26084 -127.26084 -0.12592073 -0.21461383 0.031555475 -0.19470385 -127.26084 0 970900 -127.26084 -127.26084 -0.010911372 -0.018385202 -0.026138892 0.011789978 -127.26084 0 971000 -127.26084 -127.26084 -0.00027145305 -0.00030111289 -0.00045817595 -5.5070298e-05 -127.26084 0 971100 -127.26084 -127.26084 1.2098051e-06 1.0937121e-06 1.1998056e-06 1.3358977e-06 -127.26084 0 971200 -127.26084 -127.26084 -2.5597102e-07 -2.3824005e-07 -2.7436868e-07 -2.5530432e-07 -127.26084 0 971299 -127.26084 -127.26084 1.2245741e-09 -2.7099692e-10 1.6550869e-09 2.2896322e-09 -127.26084 0 Loop time of 1.45239 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.258081042 -127.260839343 -127.260839343 Force two-norm initial, final = 0.716583 9.88457e-12 Force max component initial, final = 0.698713 4.72809e-12 Final line search alpha, max atom move = 1 4.72809e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1578 | 1.1578 | 1.1578 | 0.0 | 79.72 Neigh | 0.094411 | 0.094411 | 0.094411 | 0.0 | 6.50 Comm | 0.056632 | 0.056632 | 0.056632 | 0.0 | 3.90 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.03 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.07 Other | | 0.1421 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51607 ave 51607 max 51607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51607 Ave neighs/atom = 444.888 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971299 -127.309 -127.309 -126.73572 27.474072 0.31807497 -407.99932 -127.309 0 971300 -127.30919 -127.30919 57.504857 91.579404 80.268803 0.66636492 -127.30919 0 971400 -127.31307 -127.31307 12.759268 2.0531385 30.524917 5.6997478 -127.31307 0 971500 -127.31311 -127.31311 -0.42697981 0.55904573 -1.3066547 -0.53333047 -127.31311 0 971600 -127.31312 -127.31312 -0.040138446 -0.083554459 -0.012254053 -0.024606825 -127.31312 0 971700 -127.31312 -127.31312 0.096440476 -0.0019602794 0.19197108 0.099310627 -127.31312 0 971800 -127.31312 -127.31312 -0.0032817698 -0.017178385 0.0072363361 9.673913e-05 -127.31312 0 971900 -127.31312 -127.31312 0.0020119317 0.0096780788 -0.0063416616 0.002699378 -127.31312 0 972000 -127.31312 -127.31312 -0.008370811 -0.025990129 0.019300075 -0.018422379 -127.31312 0 972100 -127.31312 -127.31312 -0.0011398594 -0.0021860877 -0.00058425509 -0.00064923535 -127.31312 0 972200 -127.31312 -127.31312 -1.4658595e-05 -2.235379e-05 -5.1511473e-06 -1.6470849e-05 -127.31312 0 972300 -127.31312 -127.31312 6.2445204e-08 -1.4479254e-08 5.0911082e-08 1.5090378e-07 -127.31312 0 972400 -127.31312 -127.31312 -1.2238958e-08 -2.0411634e-08 -1.9566355e-08 3.2611138e-09 -127.31312 0 972480 -127.31312 -127.31312 6.4905853e-10 -6.7201713e-10 1.0569382e-09 1.5622545e-09 -127.31312 0 Loop time of 1.81676 on 1 procs for 1181 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.308999705 -127.313115633 -127.313115633 Force two-norm initial, final = 0.863997 4.28823e-12 Force max component initial, final = 0.842249 3.22502e-12 Final line search alpha, max atom move = 1 3.22502e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4392 | 1.4392 | 1.4392 | 0.0 | 79.22 Neigh | 0.12667 | 0.12667 | 0.12667 | 0.0 | 6.97 Comm | 0.070084 | 0.070084 | 0.070084 | 0.0 | 3.86 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.02 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.07 Other | | 0.1791 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51699 ave 51699 max 51699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51699 Ave neighs/atom = 445.681 Neighbor list builds = 134 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972480 -127.3706 -127.3706 -151.64081 24.516485 -1.2567833 -478.18212 -127.3706 0 972500 -127.37548 -127.37548 -32.03054 -21.035965 -21.317812 -53.737843 -127.37548 0 972600 -127.37636 -127.37636 4.5120657 17.60121 -26.872416 22.807403 -127.37636 0 972700 -127.37637 -127.37637 0.020141253 0.016571415 -0.050076014 0.093928359 -127.37637 0 972800 -127.37637 -127.37637 -0.0017754381 -0.0023895886 -0.0028576165 -7.9109198e-05 -127.37637 0 972900 -127.37637 -127.37637 -0.0057630462 -0.0067289801 -0.0032551666 -0.0073049918 -127.37637 0 973000 -127.37637 -127.37637 1.1371372e-05 1.1301288e-05 1.6334245e-05 6.4785829e-06 -127.37637 0 973100 -127.37637 -127.37637 -1.9844238e-09 -4.0756427e-08 5.8900161e-08 -2.4097005e-08 -127.37637 0 973200 -127.37637 -127.37637 -8.2951174e-10 -4.7790655e-10 -8.4174896e-10 -1.1688797e-09 -127.37637 0 973223 -127.37637 -127.37637 8.8575152e-10 1.8539419e-09 5.6275748e-10 2.4055521e-10 -127.37637 0 Loop time of 1.17852 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.370601147 -127.376372906 -127.376372906 Force two-norm initial, final = 1.01169 4.9902e-12 Force max component initial, final = 0.986744 3.8237e-12 Final line search alpha, max atom move = 1 3.8237e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89751 | 0.89751 | 0.89751 | 0.0 | 76.16 Neigh | 0.12203 | 0.12203 | 0.12203 | 0.0 | 10.35 Comm | 0.047222 | 0.047222 | 0.047222 | 0.0 | 4.01 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.08 Other | | 0.1106 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51723 ave 51723 max 51723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51723 Ave neighs/atom = 445.888 Neighbor list builds = 126 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973223 -127.44337 -127.44337 -175.34286 18.283563 0.83108328 -545.14323 -127.44337 0 973300 -127.45092 -127.45092 -7.2057892 -6.7034157 -6.0081697 -8.9057821 -127.45092 0 973400 -127.45104 -127.45104 0.68905443 1.1481523 -1.0629934 1.9820044 -127.45104 0 973500 -127.45104 -127.45104 0.26128207 0.68112921 0.10046685 0.0022501441 -127.45104 0 973600 -127.45104 -127.45104 -0.18987736 -0.062380615 -0.17415117 -0.3331003 -127.45104 0 973700 -127.45104 -127.45104 -0.25478273 -0.18774728 -0.24274698 -0.33385393 -127.45104 0 973800 -127.45104 -127.45104 -0.0051519163 -0.045926302 -0.019997446 0.050468 -127.45104 0 973900 -127.45104 -127.45104 0.024549644 0.028636939 0.029180967 0.015831025 -127.45104 0 974000 -127.45104 -127.45104 7.0233272e-05 4.6957472e-05 5.1349644e-05 0.0001123927 -127.45104 0 974100 -127.45104 -127.45104 1.891928e-07 2.4094531e-07 1.811065e-07 1.455266e-07 -127.45104 0 974200 -127.45104 -127.45104 1.2726176e-09 -1.1938205e-09 -3.1161568e-10 5.3232889e-09 -127.45104 0 974300 -127.45104 -127.45104 2.479883e-09 5.6634338e-09 9.9027925e-10 7.8593578e-10 -127.45104 0 974332 -127.45104 -127.45104 7.8726993e-10 1.1888771e-09 1.4330589e-09 -2.6012621e-10 -127.45104 0 Loop time of 1.89399 on 1 procs for 1109 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 = -127.443368546 -127.451041753 -127.451041753 Force two-norm initial, final = 1.15256 4.76913e-12 Force max component initial, final = 1.1244 2.95443e-12 Final line search alpha, max atom move = 1 2.95443e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5023 | 1.5023 | 1.5023 | 0.0 | 79.32 Neigh | 0.13591 | 0.13591 | 0.13591 | 0.0 | 7.18 Comm | 0.067494 | 0.067494 | 0.067494 | 0.0 | 3.56 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.02 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.07 Other | | 0.1866 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 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 : 974332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974332 -127.52753 -127.52753 -199.64697 8.1867223 3.8974636 -611.02509 -127.52753 0 974400 -127.53684 -127.53684 -32.264305 -40.738598 -32.749964 -23.304354 -127.53684 0 974500 -127.53729 -127.53729 -4.0281556 -1.6573221 -3.6757099 -6.7514347 -127.53729 0 974600 -127.53729 -127.53729 0.038369254 0.28249501 -0.3403149 0.17292766 -127.53729 0 974700 -127.53729 -127.53729 -0.36149269 -0.34770723 -0.50881286 -0.22795797 -127.53729 0 974800 -127.53729 -127.53729 -0.00021027764 -0.00048125589 -0.00038424811 0.00023467109 -127.53729 0 974900 -127.53729 -127.53729 -8.493226e-05 -6.2042623e-05 -0.0004051499 0.00021239574 -127.53729 0 975000 -127.53729 -127.53729 -2.381943e-07 3.8863528e-07 -1.5683144e-06 4.6509622e-07 -127.53729 0 975093 -127.53729 -127.53729 -1.9835728e-10 5.8789315e-10 1.0182206e-09 -2.2011855e-09 -127.53729 0 Loop time of 1.33836 on 1 procs for 761 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 = -127.527531093 -127.537291406 -127.537291406 Force two-norm initial, final = 1.29094 1.14669e-11 Force max component initial, final = 1.25963 4.53785e-12 Final line search alpha, max atom move = 1 4.53785e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0499 | 1.0499 | 1.0499 | 0.0 | 78.45 Neigh | 0.11959 | 0.11959 | 0.11959 | 0.0 | 8.94 Comm | 0.049216 | 0.049216 | 0.049216 | 0.0 | 3.68 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.07 Other | | 0.1184 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51717 ave 51717 max 51717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51717 Ave neighs/atom = 445.836 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975093 -127.62266 -127.62266 -219.55304 -8.438471 7.4312306 -657.65188 -127.62266 0 975100 -127.63043 -127.63043 -26.189968 -35.516532 -36.711524 -6.3418494 -127.63043 0 975200 -127.63425 -127.63425 -3.6549894 -5.0707682 -8.5097363 2.6155362 -127.63425 0 975300 -127.63436 -127.63436 -0.84106106 -0.3848176 -4.1022144 1.9638488 -127.63436 0 975400 -127.63436 -127.63436 -0.077178756 0.090965505 -0.065003429 -0.25749834 -127.63436 0 975500 -127.63436 -127.63436 -0.011946389 -0.02361269 -0.02125288 0.0090264018 -127.63436 0 975600 -127.63436 -127.63436 -0.0017600934 -0.0038800275 0.00033075841 -0.0017310112 -127.63436 0 975700 -127.63436 -127.63436 -1.9439514e-05 7.7912818e-05 -4.2886508e-05 -9.3344854e-05 -127.63436 0 975800 -127.63436 -127.63436 -4.9274624e-06 -6.0447931e-06 -4.2787335e-06 -4.4588607e-06 -127.63436 0 975900 -127.63436 -127.63436 -2.3680322e-09 5.8754476e-09 -3.5229902e-08 2.2250357e-08 -127.63436 0 975930 -127.63436 -127.63436 -2.4374322e-09 -3.5312792e-09 -3.7077142e-09 -7.3303015e-11 -127.63436 0 Loop time of 1.3844 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.622655292 -127.63436169 -127.63436169 Force two-norm initial, final = 1.39014 2.11746e-11 Force max component initial, final = 1.35496 7.63472e-12 Final line search alpha, max atom move = 1 7.63472e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0441 | 1.0441 | 1.0441 | 0.0 | 75.42 Neigh | 0.15073 | 0.15073 | 0.15073 | 0.0 | 10.89 Comm | 0.056558 | 0.056558 | 0.056558 | 0.0 | 4.09 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.02 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.08 Other | | 0.1316 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51771 ave 51771 max 51771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51771 Ave neighs/atom = 446.302 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975930 -127.72676 -127.72676 -232.15628 -26.728498 18.167649 -687.908 -127.72676 0 976000 -127.73957 -127.73957 -2.388719 3.6012483 3.3035539 -14.070959 -127.73957 0 976100 -127.73991 -127.73991 -3.4517183 -1.2840401 -3.5336583 -5.5374563 -127.73991 0 976200 -127.73991 -127.73991 1.0044548 -0.35331711 0.61836877 2.7483127 -127.73991 0 976300 -127.73991 -127.73991 -0.6919256 -0.6624847 -0.76567205 -0.64762006 -127.73991 0 976400 -127.73991 -127.73991 0.048259584 0.027722927 0.064019755 0.053036069 -127.73991 0 976500 -127.73991 -127.73991 0.018019297 0.020903535 0.013119027 0.02003533 -127.73991 0 976600 -127.73991 -127.73991 0.001714438 0.0049796967 -5.8723077e-05 0.00022234031 -127.73991 0 976700 -127.73991 -127.73991 9.1151888e-06 -1.9965982e-05 -2.6181635e-05 7.3493184e-05 -127.73991 0 976744 -127.73991 -127.73991 -4.6107872e-08 5.0569192e-07 -7.0129011e-07 5.7274574e-08 -127.73991 0 Loop time of 1.32166 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -127.726764477 -127.739914949 -127.739914949 Force two-norm initial, final = 1.45585 6.22173e-09 Force max component initial, final = 1.41641 1.44312e-09 Final line search alpha, max atom move = 0.5 7.21559e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98172 | 0.98172 | 0.98172 | 0.0 | 74.28 Neigh | 0.16338 | 0.16338 | 0.16338 | 0.0 | 12.36 Comm | 0.054313 | 0.054313 | 0.054313 | 0.0 | 4.11 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.07 Other | | 0.1211 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51771 ave 51771 max 51771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51771 Ave neighs/atom = 446.302 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 : 976744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976744 -127.83553 -127.83553 -236.983 -54.922249 32.572499 -688.59924 -127.83553 0 976800 -127.84838 -127.84838 9.3658958 13.114408 16.505109 -1.521829 -127.84838 0 976900 -127.84904 -127.84904 0.024503983 -0.50238557 0.87957624 -0.30367872 -127.84904 0 977000 -127.84905 -127.84905 0.50334437 1.9809588 -0.65716293 0.18623721 -127.84905 0 977100 -127.84905 -127.84905 0.099234694 0.54052913 0.64573661 -0.88856166 -127.84905 0 977200 -127.84905 -127.84905 -0.019176162 -0.012711883 -0.056941186 0.012124584 -127.84905 0 977300 -127.84905 -127.84905 -0.0081969706 -0.010968821 -0.0046024273 -0.0090196629 -127.84905 0 977400 -127.84905 -127.84905 0.0029280907 0.0070887426 0.0021555825 -0.00046005288 -127.84905 0 977500 -127.84905 -127.84905 -0.00013305082 -0.00013758977 -0.00013265072 -0.00012891198 -127.84905 0 977600 -127.84905 -127.84905 -9.6125958e-09 -3.1770739e-08 7.1128542e-09 -4.179903e-09 -127.84905 0 977641 -127.84905 -127.84905 1.7334797e-09 5.2694551e-10 4.0993834e-09 5.7411013e-10 -127.84905 0 Loop time of 1.48388 on 1 procs for 897 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 = -127.835529997 -127.849050078 -127.849050078 Force two-norm initial, final = 1.46215 1.12446e-11 Force max component initial, final = 1.41693 8.43014e-12 Final line search alpha, max atom move = 1 8.43014e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1154 | 1.1154 | 1.1154 | 0.0 | 75.17 Neigh | 0.15718 | 0.15718 | 0.15718 | 0.0 | 10.59 Comm | 0.059541 | 0.059541 | 0.059541 | 0.0 | 4.01 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.08 Other | | 0.1503 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 Neighbor list builds = 156 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 : 977641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977641 -127.94149 -127.94149 -226.1817 -89.22394 54.380053 -643.70122 -127.94149 0 977700 -127.95283 -127.95283 6.2780078 4.9277821 6.8182209 7.0880205 -127.95283 0 977800 -127.95344 -127.95344 0.60887605 0.4351928 0.28904303 1.1023923 -127.95344 0 977900 -127.95345 -127.95345 0.047186345 -0.25353278 -0.16591729 0.5610091 -127.95345 0 978000 -127.95345 -127.95345 -0.62478764 -0.45396592 -0.64594255 -0.77445444 -127.95345 0 978100 -127.95345 -127.95345 0.12478571 -0.0089318851 0.20302126 0.18026775 -127.95345 0 978200 -127.95345 -127.95345 -0.0046214826 -0.003543569 -0.0064737509 -0.003847128 -127.95345 0 978300 -127.95345 -127.95345 0.00028943125 0.0025882376 -3.6468991e-05 -0.0016834748 -127.95345 0 978400 -127.95345 -127.95345 -0.00018946729 -0.00020159754 -0.00018707299 -0.00017973133 -127.95345 0 978500 -127.95345 -127.95345 -2.0865644e-09 -1.1381812e-09 -4.6606075e-09 -4.6090436e-10 -127.95345 0 978527 -127.95345 -127.95345 -5.5032487e-09 3.2662585e-12 -6.8271128e-09 -9.6858996e-09 -127.95345 0 Loop time of 1.42877 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.941490487 -127.953449633 -127.953449633 Force two-norm initial, final = 1.37864 2.56577e-11 Force max component initial, final = 1.32371 1.99205e-11 Final line search alpha, max atom move = 1 1.99205e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0897 | 1.0897 | 1.0897 | 0.0 | 76.27 Neigh | 0.14469 | 0.14469 | 0.14469 | 0.0 | 10.13 Comm | 0.057546 | 0.057546 | 0.057546 | 0.0 | 4.03 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.08 Other | | 0.1355 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 Neighbor list builds = 139 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 : 978527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978527 -128.03309 -128.03309 -196.24514 -127.50815 82.860348 -544.08762 -128.03309 0 978600 -128.04133 -128.04133 2.3996554 3.910143 3.1691071 0.11971613 -128.04133 0 978700 -128.04151 -128.04151 0.59216553 -1.0585482 3.4922142 -0.65716939 -128.04151 0 978800 -128.04151 -128.04151 0.099807041 0.31888665 0.14200961 -0.16147514 -128.04151 0 978900 -128.04151 -128.04151 -0.25674143 -0.13487365 -0.29023017 -0.34512046 -128.04151 0 979000 -128.04151 -128.04151 -0.06152701 -0.093358586 -0.068694728 -0.022527715 -128.04151 0 979100 -128.04151 -128.04151 -0.13498727 -0.046469408 -0.15438157 -0.20411083 -128.04151 0 979200 -128.04151 -128.04151 -0.083777957 -0.17715555 0.051034251 -0.12521257 -128.04151 0 979300 -128.04151 -128.04151 0.00058295476 0.00055175628 -0.00090421838 0.0021013264 -128.04151 0 979400 -128.04151 -128.04151 -9.9153643e-05 -0.00030114446 0.00029419808 -0.00029051456 -128.04151 0 979500 -128.04151 -128.04151 3.441881e-06 5.3659721e-06 1.3364047e-06 3.6232663e-06 -128.04151 0 979562 -128.04151 -128.04151 3.8540434e-09 -2.3303508e-09 1.5406155e-08 -1.5136738e-09 -128.04151 0 Loop time of 1.58118 on 1 procs for 1035 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.033086486 -128.041509931 -128.041509931 Force two-norm initial, final = 1.19244 5.54162e-11 Force max component initial, final = 1.11823 3.16446e-11 Final line search alpha, max atom move = 1 3.16446e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.252 | 1.252 | 1.252 | 0.0 | 79.18 Neigh | 0.1119 | 0.1119 | 0.1119 | 0.0 | 7.08 Comm | 0.061884 | 0.061884 | 0.061884 | 0.0 | 3.91 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.02 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.09 Other | | 0.1537 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979562 -128.09744 -128.09744 -140.14654 -168.67942 120.09143 -371.85164 -128.09744 0 979600 -128.10106 -128.10106 1.1372868 6.9408559 2.1778927 -5.7068881 -128.10106 0 979700 -128.10134 -128.10134 -6.7799896 0.99251763 -11.468367 -9.8641196 -128.10134 0 979800 -128.10135 -128.10135 0.18640013 -0.4617779 0.80048732 0.22049098 -128.10135 0 979900 -128.10135 -128.10135 -0.19279131 -0.034598032 -0.80623609 0.2624602 -128.10135 0 980000 -128.10135 -128.10135 -0.00012086371 -0.0012519529 6.8474602e-05 0.00082088721 -128.10135 0 980100 -128.10135 -128.10135 -2.7491958e-05 -2.1774508e-05 -2.8655453e-05 -3.2045913e-05 -128.10135 0 980157 -128.10135 -128.10135 -3.0733898e-06 3.1675953e-05 -2.1177011e-05 -1.9719111e-05 -128.10135 0 Loop time of 1.00932 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 = -128.097436828 -128.101350686 -128.101350686 Force two-norm initial, final = 0.894358 9.40252e-08 Force max component initial, final = 0.763893 6.50612e-08 Final line search alpha, max atom move = 1 6.50612e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73757 | 0.73757 | 0.73757 | 0.0 | 73.08 Neigh | 0.13802 | 0.13802 | 0.13802 | 0.0 | 13.68 Comm | 0.040704 | 0.040704 | 0.040704 | 0.0 | 4.03 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.07 Other | | 0.09216 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980157 -128.12546 -128.12546 -57.499473 -174.852 156.89782 -154.54423 -128.12546 0 980200 -128.12615 -128.12615 -18.584018 -13.493083 -16.196286 -26.062687 -128.12615 0 980300 -128.1262 -128.1262 -0.23159878 -0.23461598 -0.2855558 -0.17462457 -128.1262 0 980400 -128.1262 -128.1262 -0.22639876 -1.0182225 -0.2144386 0.5534648 -128.1262 0 980500 -128.1262 -128.1262 0.029555698 0.057399617 0.011305001 0.019962477 -128.1262 0 980599 -128.1262 -128.1262 0.0015637986 -0.0022498423 0.005536113 0.0014051251 -128.1262 0 Loop time of 0.730133 on 1 procs for 442 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.125455602 -128.126201274 -128.126201274 Force two-norm initial, final = 0.583001 1.36733e-05 Force max component initial, final = 0.35909 1.13649e-05 Final line search alpha, max atom move = 1 1.13649e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54307 | 0.54307 | 0.54307 | 0.0 | 74.38 Neigh | 0.08877 | 0.08877 | 0.08877 | 0.0 | 12.16 Comm | 0.030344 | 0.030344 | 0.030344 | 0.0 | 4.16 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.08 Other | | 0.06721 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980599 -128.11838 -128.11838 18.704459 -174.32969 180.8122 49.630867 -128.11838 0 980600 -128.11848 -128.11848 -27.27301 -16.411533 -27.991003 -37.416493 -128.11848 0 980700 -128.11854 -128.11854 0.25063569 0.17757794 0.33715619 0.23717294 -128.11854 0 980800 -128.11854 -128.11854 -0.052446155 -0.067399096 -0.12600196 0.036062594 -128.11854 0 980900 -128.11854 -128.11854 -0.0036129108 0.0059184015 -0.0018559078 -0.014901226 -128.11854 0 981000 -128.11854 -128.11854 -7.0931462e-05 0.00090463628 0.0049940844 -0.0061115151 -128.11854 0 981100 -128.11854 -128.11854 -3.3055795e-06 -2.1375021e-06 -1.626288e-05 8.4836438e-06 -128.11854 0 981103 -128.11854 -128.11854 1.8954504e-05 1.840957e-05 2.2631444e-05 1.5822497e-05 -128.11854 0 Loop time of 0.782858 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.118378365 -128.118542001 -128.118542001 Force two-norm initial, final = 0.526355 6.81933e-08 Force max component initial, final = 0.371286 4.64615e-08 Final line search alpha, max atom move = 1 4.64615e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64018 | 0.64018 | 0.64018 | 0.0 | 81.78 Neigh | 0.03075 | 0.03075 | 0.03075 | 0.0 | 3.93 Comm | 0.030693 | 0.030693 | 0.030693 | 0.0 | 3.92 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.09 Other | | 0.0803 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 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 : 981103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981103 -128.08697 -128.08697 75.742243 -159.01349 186.37434 199.86587 -128.08697 0 981200 -128.08806 -128.08806 -1.1889556 -0.88037745 -0.53302232 -2.1534669 -128.08806 0 981300 -128.08807 -128.08807 0.055553903 -0.09886076 0.31393986 -0.048417387 -128.08807 0 981400 -128.08807 -128.08807 -0.070374208 0.28123924 -0.36449489 -0.12786698 -128.08807 0 981500 -128.08807 -128.08807 -0.0090074569 -0.04031692 0.035430833 -0.022136284 -128.08807 0 981600 -128.08807 -128.08807 0.010247081 -0.024490604 0.016200153 0.039031695 -128.08807 0 981700 -128.08807 -128.08807 0.0066073184 0.021574018 0.015581527 -0.01733359 -128.08807 0 981800 -128.08807 -128.08807 -0.0035851188 -0.031704461 0.033170897 -0.012221792 -128.08807 0 981900 -128.08807 -128.08807 0.0036623208 0.0029761785 -0.00158188 0.0095926638 -128.08807 0 982000 -128.08807 -128.08807 -0.0015493245 -0.0010826602 -0.00084801624 -0.0027172972 -128.08807 0 982100 -128.08807 -128.08807 0.00041740038 0.0002863374 0.00042095417 0.00054490959 -128.08807 0 982200 -128.08807 -128.08807 -0.00020542338 -0.00031501351 -9.5094733e-05 -0.00020616189 -128.08807 0 982300 -128.08807 -128.08807 2.8635238e-08 1.188248e-07 8.872082e-08 -1.2163991e-07 -128.08807 0 982320 -128.08807 -128.08807 -6.5272964e-09 4.2297525e-09 1.6974668e-09 -2.5509108e-08 -128.08807 0 Loop time of 1.81322 on 1 procs for 1217 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.086966573 -128.088069036 -128.088069036 Force two-norm initial, final = 0.657493 6.27159e-11 Force max component initial, final = 0.410427 5.23808e-11 Final line search alpha, max atom move = 1 5.23808e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4984 | 1.4984 | 1.4984 | 0.0 | 82.64 Neigh | 0.063164 | 0.063164 | 0.063164 | 0.0 | 3.48 Comm | 0.066969 | 0.066969 | 0.066969 | 0.0 | 3.69 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.02 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.08 Other | | 0.183 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 982320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982320 -128.04435 -128.04435 110.30313 -128.76246 176.36327 283.30857 -128.04435 0 982400 -128.04634 -128.04634 0.1828807 -2.8235923 1.3639669 2.0082675 -128.04634 0 982500 -128.04637 -128.04637 0.33758474 0.43447916 0.10570917 0.47256589 -128.04637 0 982600 -128.04637 -128.04637 -0.14082417 -0.0062687592 0.40564111 -0.82184486 -128.04637 0 982700 -128.04637 -128.04637 -0.3805371 -0.24347119 -0.31873402 -0.57940609 -128.04637 0 982800 -128.04637 -128.04637 -0.01325592 -0.0082097707 -0.021408417 -0.010149571 -128.04637 0 982900 -128.04637 -128.04637 -0.020961311 -0.011727473 -0.029643891 -0.02151257 -128.04637 0 983000 -128.04637 -128.04637 -0.00040840198 -0.00065972821 -0.00039055732 -0.00017492041 -128.04637 0 983051 -128.04637 -128.04637 -1.1915981e-05 4.3367717e-05 -5.9993729e-05 -1.9121929e-05 -128.04637 0 Loop time of 1.09157 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.044348941 -128.046365933 -128.046365933 Force two-norm initial, final = 0.748658 6.78091e-07 Force max component initial, final = 0.581862 1.35763e-07 Final line search alpha, max atom move = 1 1.35763e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87821 | 0.87821 | 0.87821 | 0.0 | 80.45 Neigh | 0.064864 | 0.064864 | 0.064864 | 0.0 | 5.94 Comm | 0.041481 | 0.041481 | 0.041481 | 0.0 | 3.80 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.08 Other | | 0.1059 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 983051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983051 -128.00068 -128.00068 119.26841 -105.10682 155.70205 307.21 -128.00068 0 983100 -128.0028 -128.0028 0.11329713 -2.3363386 2.4631644 0.21306558 -128.0028 0 983200 -128.00289 -128.00289 0.026972811 -0.081511891 0.77479829 -0.61236797 -128.00289 0 983300 -128.00289 -128.00289 0.011593524 0.2521835 -0.091819451 -0.12558348 -128.00289 0 983400 -128.00289 -128.00289 0.038738708 -0.075576783 0.30071861 -0.10892571 -128.00289 0 983500 -128.0029 -128.0029 -0.0040611821 -0.0075097579 -0.0056679016 0.00099411323 -128.0029 0 983600 -128.0029 -128.0029 -0.0042395956 -0.0033343784 -0.0018997403 -0.007484668 -128.0029 0 983676 -128.0029 -128.0029 -5.68602e-06 -2.0501392e-05 0.00017369511 -0.00017025178 -128.0029 0 Loop time of 0.955804 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.000675262 -128.002895031 -128.002895031 Force two-norm initial, final = 0.755119 5.23274e-07 Force max component initial, final = 0.631089 3.56863e-07 Final line search alpha, max atom move = 1 3.56863e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75492 | 0.75492 | 0.75492 | 0.0 | 78.98 Neigh | 0.070657 | 0.070657 | 0.070657 | 0.0 | 7.39 Comm | 0.037127 | 0.037127 | 0.037127 | 0.0 | 3.88 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.07 Other | | 0.09222 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 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 : 983676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983676 -127.962 -127.962 102.47636 -83.922194 123.08635 268.26492 -127.962 0 983700 -127.9636 -127.9636 -11.321509 -16.115698 -6.058538 -11.790291 -127.9636 0 983800 -127.96376 -127.96376 -0.9803708 1.4833566 -2.0154256 -2.4090433 -127.96376 0 983900 -127.96376 -127.96376 -0.10282401 -0.30899464 -0.15477444 0.15529706 -127.96376 0 984000 -127.96376 -127.96376 0.010338729 -0.035542185 0.041714253 0.024844118 -127.96376 0 984100 -127.96376 -127.96376 0.0005017312 -5.6442199e-05 0.0026512681 -0.0010896323 -127.96376 0 984194 -127.96376 -127.96376 0.00082266322 0.0019081788 0.0024409858 -0.0018811749 -127.96376 0 Loop time of 0.85787 on 1 procs for 518 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.961996631 -127.96376395 -127.96376395 Force two-norm initial, final = 0.645 1.5567e-05 Force max component initial, final = 0.551215 5.01632e-06 Final line search alpha, max atom move = 1 5.01632e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67079 | 0.67079 | 0.67079 | 0.0 | 78.19 Neigh | 0.065959 | 0.065959 | 0.065959 | 0.0 | 7.69 Comm | 0.035206 | 0.035206 | 0.035206 | 0.0 | 4.10 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.10 Other | | 0.08486 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 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 : 984194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984194 -127.93149 -127.93149 81.84133 -59.997119 91.421633 214.09948 -127.93149 0 984200 -127.93223 -127.93223 -33.091693 -122.53452 42.607527 -19.348089 -127.93223 0 984300 -127.93261 -127.93261 1.9224398 -0.80463177 0.56361236 6.0083388 -127.93261 0 984400 -127.93261 -127.93261 0.21101874 0.48499319 -0.11759506 0.26565809 -127.93261 0 984500 -127.93261 -127.93261 -0.0021934902 -0.010666671 -0.036355454 0.040441654 -127.93261 0 984600 -127.93261 -127.93261 0.00018247124 0.043534022 0.052859854 -0.095846462 -127.93261 0 984700 -127.93261 -127.93261 -0.00080238796 -0.0012807122 -3.7503233e-05 -0.0010889485 -127.93261 0 984800 -127.93261 -127.93261 -1.2362359e-05 -8.0876718e-05 -6.056149e-05 0.00010435113 -127.93261 0 984900 -127.93261 -127.93261 -3.0714046e-06 -3.0818491e-06 -3.025574e-06 -3.1067908e-06 -127.93261 0 985000 -127.93261 -127.93261 2.0031522e-10 7.6688953e-10 5.0457288e-10 -6.7051674e-10 -127.93261 0 985050 -127.93261 -127.93261 5.6660912e-10 -1.8345676e-09 -7.4468684e-10 4.2790818e-09 -127.93261 0 Loop time of 1.34335 on 1 procs for 856 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 = -127.931493042 -127.932613703 -127.932613703 Force two-norm initial, final = 0.505686 1.08092e-11 Force max component initial, final = 0.440011 8.79401e-12 Final line search alpha, max atom move = 1 8.79401e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0755 | 1.0755 | 1.0755 | 0.0 | 80.06 Neigh | 0.080177 | 0.080177 | 0.080177 | 0.0 | 5.97 Comm | 0.054687 | 0.054687 | 0.054687 | 0.0 | 4.07 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.08 Other | | 0.1316 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51875 ave 51875 max 51875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51875 Ave neighs/atom = 447.198 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 : 985050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985050 -127.91099 -127.91099 55.31254 -36.783154 58.120677 144.6001 -127.91099 0 985100 -127.91148 -127.91148 0.89222067 0.62411915 0.44908003 1.6034628 -127.91148 0 985200 -127.9115 -127.9115 -0.064496956 -1.9475374 0.30022466 1.4538219 -127.9115 0 985300 -127.9115 -127.9115 0.004382885 0.019901983 -0.0059403537 -0.00081297451 -127.9115 0 985400 -127.9115 -127.9115 0.014838193 0.0092921798 0.021806434 0.013415967 -127.9115 0 985500 -127.9115 -127.9115 0.00029695276 0.0016774874 -0.00062871992 -0.00015790923 -127.9115 0 985600 -127.9115 -127.9115 4.0754614e-06 -4.9880204e-05 4.6465881e-05 1.5640708e-05 -127.9115 0 985700 -127.9115 -127.9115 -1.681075e-08 -1.5694161e-07 -4.0889284e-07 5.154022e-07 -127.9115 0 985800 -127.9115 -127.9115 2.2900007e-09 7.8607105e-09 4.3827117e-09 -5.37342e-09 -127.9115 0 985838 -127.9115 -127.9115 8.5148467e-11 -1.4024627e-08 7.3567654e-09 6.9233072e-09 -127.9115 0 Loop time of 1.19774 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.910987517 -127.911504548 -127.911504548 Force two-norm initial, final = 0.337061 3.59206e-11 Force max component initial, final = 0.297229 2.88323e-11 Final line search alpha, max atom move = 1 2.88323e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99218 | 0.99218 | 0.99218 | 0.0 | 82.84 Neigh | 0.037484 | 0.037484 | 0.037484 | 0.0 | 3.13 Comm | 0.044437 | 0.044437 | 0.044437 | 0.0 | 3.71 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.08 Other | | 0.1224 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 985838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985838 -127.90133 -127.90133 24.881627 -19.626978 26.416512 67.855347 -127.90133 0 985900 -127.90145 -127.90145 -0.2472296 -0.56487157 0.55341661 -0.73023385 -127.90145 0 986000 -127.90145 -127.90145 0.19796592 0.15549148 0.23393774 0.20446853 -127.90145 0 986100 -127.90145 -127.90145 0.023635278 -0.026658457 0.099530114 -0.0019658244 -127.90145 0 986200 -127.90145 -127.90145 -0.012623793 0.068486164 -0.06677155 -0.039585994 -127.90145 0 986300 -127.90145 -127.90145 -0.0054129119 -0.0092982351 -0.00139872 -0.0055417805 -127.90145 0 986400 -127.90145 -127.90145 2.9231971e-05 8.1685857e-05 -7.2118656e-05 7.8128713e-05 -127.90145 0 986500 -127.90145 -127.90145 -3.1202466e-07 -6.3474488e-08 -8.1319369e-08 -7.9128013e-07 -127.90145 0 986600 -127.90145 -127.90145 -4.7208606e-09 1.0409667e-09 -3.9467002e-09 -1.1256848e-08 -127.90145 0 986604 -127.90145 -127.90145 -6.4276283e-09 -6.7863816e-09 -3.7945665e-09 -8.7019367e-09 -127.90145 0 Loop time of 1.23728 on 1 procs for 766 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 = -127.901332476 -127.901450218 -127.901450218 Force two-norm initial, final = 0.158841 2.91884e-11 Force max component initial, final = 0.139494 1.78889e-11 Final line search alpha, max atom move = 1 1.78889e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0285 | 1.0285 | 1.0285 | 0.0 | 83.12 Neigh | 0.019747 | 0.019747 | 0.019747 | 0.0 | 1.60 Comm | 0.054114 | 0.054114 | 0.054114 | 0.0 | 4.37 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.07 Other | | 0.1338 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 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 : 986604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986604 -127.90283 -127.90283 -4.043249 0.10265804 -3.5127055 -8.7196994 -127.90283 0 986700 -127.90283 -127.90283 0.13563287 0.353255 -0.010317395 0.063960991 -127.90283 0 986800 -127.90283 -127.90283 0.091143926 0.1035947 0.039386128 0.13045095 -127.90283 0 986900 -127.90283 -127.90283 0.049732261 0.011720513 0.077444907 0.060031364 -127.90283 0 987000 -127.90283 -127.90283 -0.013332572 -0.011775026 -0.036766137 0.0085434474 -127.90283 0 987100 -127.90283 -127.90283 2.0050638e-05 1.5811039e-05 3.1143334e-05 1.319754e-05 -127.90283 0 987200 -127.90283 -127.90283 -5.0818381e-07 -1.1208677e-06 -5.9932269e-07 1.9563896e-07 -127.90283 0 987300 -127.90283 -127.90283 2.8048738e-09 -3.6607077e-10 3.852322e-09 4.9283702e-09 -127.90283 0 987357 -127.90283 -127.90283 -4.4823009e-09 -2.9696615e-08 3.5849596e-09 1.2664752e-08 -127.90283 0 Loop time of 1.17799 on 1 procs for 753 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 = -127.902830461 -127.902832119 -127.902832119 Force two-norm initial, final = 0.0197126 6.71957e-11 Force max component initial, final = 0.0179266 6.10519e-11 Final line search alpha, max atom move = 1 6.10519e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0224 | 1.0224 | 1.0224 | 0.0 | 86.79 Neigh | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 0.22 Comm | 0.039934 | 0.039934 | 0.039934 | 0.0 | 3.39 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.08 Other | | 0.112 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987357 -127.91537 -127.91537 -31.114888 21.333505 -32.103308 -82.574861 -127.91537 0 987400 -127.91553 -127.91553 -0.99212442 -5.62395 3.5370991 -0.88952227 -127.91553 0 987500 -127.91554 -127.91554 0.11002054 0.075448181 0.070474401 0.18413903 -127.91554 0 987600 -127.91554 -127.91554 -0.018188968 -0.024293838 -0.0013089502 -0.028964116 -127.91554 0 987700 -127.91554 -127.91554 0.0039590773 -0.00011951262 0.0022901138 0.0097066308 -127.91554 0 987800 -127.91554 -127.91554 -7.9371972e-05 -7.3321654e-05 -7.4989386e-05 -8.9804876e-05 -127.91554 0 987900 -127.91554 -127.91554 1.218025e-08 1.7378785e-08 1.1639579e-08 7.5223875e-09 -127.91554 0 988000 -127.91554 -127.91554 -1.0610792e-09 5.8408178e-10 -9.7150406e-10 -2.7958152e-09 -127.91554 0 988079 -127.91554 -127.91554 1.7306124e-09 1.9877179e-09 3.1154021e-09 8.8717012e-11 -127.91554 0 Loop time of 1.16492 on 1 procs for 722 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 = -127.915366212 -127.915541041 -127.915541041 Force two-norm initial, final = 0.191814 7.7935e-12 Force max component initial, final = 0.169762 6.40444e-12 Final line search alpha, max atom move = 1 6.40444e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94366 | 0.94366 | 0.94366 | 0.0 | 81.01 Neigh | 0.053374 | 0.053374 | 0.053374 | 0.0 | 4.58 Comm | 0.04478 | 0.04478 | 0.04478 | 0.0 | 3.84 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.09 Other | | 0.1218 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988079 -127.9386 -127.9386 -59.297565 40.002047 -62.147347 -155.7474 -127.9386 0 988100 -127.93911 -127.93911 2.1080453 -5.3260703 7.8861878 3.7640185 -127.93911 0 988200 -127.93921 -127.93921 0.24604563 0.26156529 0.30266997 0.17390164 -127.93921 0 988300 -127.93921 -127.93921 0.1545772 0.29918203 0.015514327 0.14903525 -127.93921 0 988400 -127.93921 -127.93921 6.8427891e-05 -0.00052736203 0.00052867136 0.00020397434 -127.93921 0 988500 -127.93921 -127.93921 -0.00010582021 -0.00011092318 -0.00010193032 -0.00010460713 -127.93921 0 988600 -127.93921 -127.93921 5.8002833e-08 1.4450727e-07 6.0754458e-07 -5.7804335e-07 -127.93921 0 988633 -127.93921 -127.93921 6.5497117e-09 2.2360029e-09 1.2705693e-08 4.7074388e-09 -127.93921 0 Loop time of 0.856631 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.938595557 -127.939209061 -127.939209061 Force two-norm initial, final = 0.362474 3.7106e-11 Force max component initial, final = 0.320172 2.61165e-11 Final line search alpha, max atom move = 1 2.61165e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66897 | 0.66897 | 0.66897 | 0.0 | 78.09 Neigh | 0.070853 | 0.070853 | 0.070853 | 0.0 | 8.27 Comm | 0.033595 | 0.033595 | 0.033595 | 0.0 | 3.92 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.07 Other | | 0.08241 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51966 ave 51966 max 51966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51966 Ave neighs/atom = 447.983 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988633 -127.97145 -127.97145 -78.825551 62.841252 -88.734718 -210.58319 -127.97145 0 988700 -127.97259 -127.97259 -1.501687 -1.3462621 -0.83366445 -2.3251346 -127.97259 0 988800 -127.97264 -127.97264 -0.53288652 2.5273205 -2.1695166 -1.9564634 -127.97264 0 988900 -127.97264 -127.97264 -0.018483757 -0.021905036 0.095892672 -0.12943891 -127.97264 0 989000 -127.97264 -127.97264 0.00080734861 -0.0039449531 0.046138426 -0.039771428 -127.97264 0 989100 -127.97264 -127.97264 -0.0014805258 -0.0050851436 0.00046736405 0.00017620222 -127.97264 0 989200 -127.97264 -127.97264 -6.989154e-05 -5.860555e-05 -5.1129056e-06 -0.00014595616 -127.97264 0 989300 -127.97264 -127.97264 -2.897577e-07 -1.1792503e-05 7.0757487e-06 3.8474815e-06 -127.97264 0 989400 -127.97264 -127.97264 -2.4593969e-07 -3.2695526e-07 1.0170375e-07 -5.1256757e-07 -127.97264 0 989441 -127.97264 -127.97264 -4.6725552e-10 -5.6569414e-10 2.1560707e-10 -1.0516795e-09 -127.97264 0 Loop time of 1.3063 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.971449602 -127.972639324 -127.972639324 Force two-norm initial, final = 0.498565 3.55711e-12 Force max component initial, final = 0.432842 2.16174e-12 Final line search alpha, max atom move = 1 2.16174e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9985 | 0.9985 | 0.9985 | 0.0 | 76.44 Neigh | 0.12516 | 0.12516 | 0.12516 | 0.0 | 9.58 Comm | 0.054821 | 0.054821 | 0.054821 | 0.0 | 4.20 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.08 Other | | 0.1265 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52038 ave 52038 max 52038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52038 Ave neighs/atom = 448.603 Neighbor list builds = 124 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 : 989441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989441 -128.01167 -128.01167 -96.18872 81.588213 -115.86478 -254.28959 -128.01167 0 989500 -128.01336 -128.01336 -5.3746968 -8.4200846 1.8070464 -9.5110524 -128.01336 0 989600 -128.01344 -128.01344 -0.20121709 -0.24259396 -0.40523719 0.044179863 -128.01344 0 989700 -128.01344 -128.01344 0.24626146 0.1544859 -0.018954213 0.60325269 -128.01344 0 989800 -128.01344 -128.01344 0.061804554 0.079543532 0.036499292 0.069370839 -128.01344 0 989900 -128.01344 -128.01344 0.014835454 0.044205335 0.018546312 -0.018245285 -128.01344 0 990000 -128.01344 -128.01344 -0.0046626171 0.039069618 -0.026618295 -0.026439175 -128.01344 0 990100 -128.01344 -128.01344 -0.040584901 -0.036310306 -0.050260513 -0.035183884 -128.01344 0 990196 -128.01344 -128.01344 0.0061176572 0.0069723198 0.0064463449 0.0049343069 -128.01344 0 Loop time of 1.20528 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.011669745 -128.013437403 -128.013437403 Force two-norm initial, final = 0.611933 2.60511e-05 Force max component initial, final = 0.522587 1.43241e-05 Final line search alpha, max atom move = 1 1.43241e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92927 | 0.92927 | 0.92927 | 0.0 | 77.10 Neigh | 0.10838 | 0.10838 | 0.10838 | 0.0 | 8.99 Comm | 0.049501 | 0.049501 | 0.049501 | 0.0 | 4.11 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.08 Other | | 0.117 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 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 : 990196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990196 -128.05543 -128.05543 -106.73822 102.24896 -141.31942 -281.14419 -128.05543 0 990200 -128.05605 -128.05605 -97.296484 95.742492 36.121343 -423.75329 -128.05605 0 990300 -128.0575 -128.0575 4.7410516 12.540173 -6.5734038 8.2563857 -128.0575 0 990400 -128.05753 -128.05753 0.63727427 0.71083722 0.47620048 0.7247851 -128.05753 0 990500 -128.05753 -128.05753 0.22253365 0.178528 0.047282318 0.44179063 -128.05753 0 990600 -128.05753 -128.05753 0.080110274 0.13250185 0.05935532 0.048473651 -128.05753 0 990700 -128.05753 -128.05753 -0.00094028465 -0.015005393 -0.00027371421 0.012458253 -128.05753 0 990800 -128.05753 -128.05753 -0.00051567124 0.022928354 -0.0064982466 -0.017977121 -128.05753 0 990900 -128.05753 -128.05753 -0.0040849663 -0.01644395 0.0021220308 0.0020670202 -128.05753 0 991000 -128.05753 -128.05753 1.0676339e-07 5.8543195e-07 4.5519412e-07 -7.2033592e-07 -128.05753 0 991056 -128.05753 -128.05753 4.2923249e-08 3.4960923e-08 6.0682809e-08 3.3126014e-08 -128.05753 0 Loop time of 1.35687 on 1 procs for 860 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 = -128.055434264 -128.05752889 -128.05752889 Force two-norm initial, final = 0.693777 2.15181e-10 Force max component initial, final = 0.577654 1.24667e-10 Final line search alpha, max atom move = 1 1.24667e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 79.99 Neigh | 0.082697 | 0.082697 | 0.082697 | 0.0 | 6.09 Comm | 0.052966 | 0.052966 | 0.052966 | 0.0 | 3.90 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.08 Other | | 0.1345 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 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 : 991056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991056 -128.09628 -128.09628 -94.904252 126.59325 -162.88775 -248.41826 -128.09628 0 991100 -128.09795 -128.09795 -37.984222 -51.140445 -48.445051 -14.367169 -128.09795 0 991200 -128.09804 -128.09804 0.089656939 -0.31485166 -0.15729508 0.74111756 -128.09804 0 991300 -128.09804 -128.09804 -0.15379008 -0.087185651 0.034430052 -0.40861463 -128.09804 0 991400 -128.09804 -128.09804 0.17904423 0.011347015 0.30929001 0.21649567 -128.09804 0 991500 -128.09804 -128.09804 0.0015531174 0.002785654 0.0039842911 -0.002110593 -128.09804 0 991600 -128.09804 -128.09804 0.00020127315 0.0004828461 -0.00033467503 0.00045564837 -128.09804 0 991628 -128.09804 -128.09804 4.8421359e-05 2.7329728e-05 0.00017806712 -6.0132773e-05 -128.09804 0 Loop time of 0.934757 on 1 procs for 572 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 = -128.096275882 -128.098038747 -128.098038747 Force two-norm initial, final = 0.675433 5.1378e-07 Force max component initial, final = 0.510297 3.6577e-07 Final line search alpha, max atom move = 1 3.6577e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70619 | 0.70619 | 0.70619 | 0.0 | 75.55 Neigh | 0.10411 | 0.10411 | 0.10411 | 0.0 | 11.14 Comm | 0.038097 | 0.038097 | 0.038097 | 0.0 | 4.08 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.03 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.08 Other | | 0.0854 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52095 ave 52095 max 52095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52095 Ave neighs/atom = 449.095 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 : 991628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991628 -128.12417 -128.12417 -62.759298 153.73639 -175.72105 -166.29323 -128.12417 0 991700 -128.125 -128.125 2.3179886 2.3210309 2.8666443 1.7662905 -128.125 0 991800 -128.12502 -128.12502 0.15795431 0.40109947 -0.18860689 0.26137034 -128.12502 0 991900 -128.12502 -128.12502 -0.16782835 -0.18157946 -0.69301328 0.3711077 -128.12502 0 992000 -128.12502 -128.12502 -0.28243246 -0.29401162 -0.30434858 -0.24893718 -128.12502 0 992100 -128.12502 -128.12502 0.0016946018 0.0093923464 0.021798533 -0.026107074 -128.12502 0 992104 -128.12502 -128.12502 0.00028210206 -0.00079890086 -0.0025479984 0.0041932055 -128.12502 0 Loop time of 0.809387 on 1 procs for 476 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 = -128.12417293 -128.125018496 -128.125018496 Force two-norm initial, final = 0.594932 1.80748e-05 Force max component initial, final = 0.360891 8.61226e-06 Final line search alpha, max atom move = 1 8.61226e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61046 | 0.61046 | 0.61046 | 0.0 | 75.42 Neigh | 0.078298 | 0.078298 | 0.078298 | 0.0 | 9.67 Comm | 0.031636 | 0.031636 | 0.031636 | 0.0 | 3.91 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.016709 | 0.016709 | 0.016709 | 0.0 | 2.06 Other | | 0.07207 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52047 ave 52047 max 52047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52047 Ave neighs/atom = 448.681 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 : 992104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992104 -128.12683 -128.12683 -4.3035217 175.05302 -176.45517 -11.508412 -128.12683 0 992200 -128.12693 -128.12693 -0.19410336 -0.37629383 -0.70173748 0.49572122 -128.12693 0 992300 -128.12693 -128.12693 -0.0073608382 -0.34052694 0.057083523 0.2613609 -128.12693 0 992400 -128.12694 -128.12694 0.0019863892 0.03929961 0.051954821 -0.085295263 -128.12694 0 992500 -128.12694 -128.12694 -0.00042884026 0.017908823 -0.014542535 -0.0046528091 -128.12694 0 992600 -128.12694 -128.12694 -1.5894963e-06 2.6630552e-05 -2.6036107e-05 -5.3629335e-06 -128.12694 0 992700 -128.12694 -128.12694 -5.5973435e-09 2.1886374e-09 2.7250424e-09 -2.170571e-08 -128.12694 0 992704 -128.12694 -128.12694 -1.2895035e-08 -7.8896436e-08 -1.6718235e-07 2.0739368e-07 -128.12694 0 Loop time of 0.902504 on 1 procs for 600 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 = -128.126832511 -128.126935018 -128.126935018 Force two-norm initial, final = 0.510993 6.42341e-10 Force max component initial, final = 0.362352 4.25886e-10 Final line search alpha, max atom move = 1 4.25886e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77617 | 0.77617 | 0.77617 | 0.0 | 86.00 Neigh | 0.0043559 | 0.0043559 | 0.0043559 | 0.0 | 0.48 Comm | 0.032016 | 0.032016 | 0.032016 | 0.0 | 3.55 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.09 Other | | 0.08898 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52041 ave 52041 max 52041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52041 Ave neighs/atom = 448.629 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 : 992704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992704 -128.09386 -128.09386 78.558772 185.61464 -161.25749 211.31917 -128.09386 0 992800 -128.09506 -128.09506 -5.2902539 -19.017025 -1.4361553 4.5824191 -128.09506 0 992900 -128.09508 -128.09508 -0.095117467 -0.23631529 0.089293115 -0.13833023 -128.09508 0 993000 -128.09508 -128.09508 -0.30674471 -0.35682897 -0.047132126 -0.51627305 -128.09508 0 993100 -128.09508 -128.09508 0.0015196298 -0.011107462 0.002885543 0.012780809 -128.09508 0 993200 -128.09508 -128.09508 0.00037765002 -0.00051759573 -0.00081904097 0.0024695868 -128.09508 0 993300 -128.09508 -128.09508 0.00067484062 0.00059462773 0.00030343373 0.0011264604 -128.09508 0 993400 -128.09508 -128.09508 9.3593083e-06 -4.4149376e-06 2.0274736e-06 3.0465389e-05 -128.09508 0 993500 -128.09508 -128.09508 4.310636e-09 1.1804339e-08 1.2689602e-08 -1.1562032e-08 -128.09508 0 993600 -128.09508 -128.09508 -7.208329e-10 -9.3307769e-10 -5.3199546e-10 -6.9742555e-10 -128.09508 0 993625 -128.09508 -128.09508 -1.8965717e-09 3.3805588e-09 -6.7807609e-09 -2.2895129e-09 -128.09508 0 Loop time of 1.46429 on 1 procs for 921 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 = -128.093855848 -128.095080626 -128.095080626 Force two-norm initial, final = 0.674729 1.63267e-11 Force max component initial, final = 0.433942 1.39301e-11 Final line search alpha, max atom move = 1 1.39301e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1858 | 1.1858 | 1.1858 | 0.0 | 80.98 Neigh | 0.090845 | 0.090845 | 0.090845 | 0.0 | 6.20 Comm | 0.053107 | 0.053107 | 0.053107 | 0.0 | 3.63 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.02 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.08 Other | | 0.1332 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993625 -128.02352 -128.02352 170.83423 179.60596 -131.12839 464.02511 -128.02352 0 993700 -128.02864 -128.02864 0.085007322 1.0371467 -11.152729 10.370604 -128.02864 0 993800 -128.02873 -128.02873 0.58080688 0.23509209 0.38617178 1.1211568 -128.02873 0 993900 -128.02873 -128.02873 0.64243209 0.39418213 1.020131 0.51298321 -128.02873 0 994000 -128.02873 -128.02873 0.016714269 0.0062003311 0.021296488 0.022645988 -128.02873 0 994100 -128.02873 -128.02873 0.00060251023 0.0008477414 0.0015019136 -0.00054212431 -128.02873 0 994180 -128.02873 -128.02873 3.5946398e-05 7.1884716e-05 5.9429646e-05 -2.3475167e-05 -128.02873 0 Loop time of 0.999861 on 1 procs for 555 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 = -128.023516464 -128.028733095 -128.028733095 Force two-norm initial, final = 1.0836 4.2453e-07 Force max component initial, final = 0.953015 1.47669e-07 Final line search alpha, max atom move = 1 1.47669e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74915 | 0.74915 | 0.74915 | 0.0 | 74.92 Neigh | 0.11387 | 0.11387 | 0.11387 | 0.0 | 11.39 Comm | 0.049652 | 0.049652 | 0.049652 | 0.0 | 4.97 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.07 Other | | 0.0863 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52073 ave 52073 max 52073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52073 Ave neighs/atom = 448.905 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 : 994180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994180 -127.92541 -127.92541 246.06352 149.4682 -96.632439 685.35481 -127.92541 0 994200 -127.9345 -127.9345 -145.17145 -186.99906 -180.43051 -68.084784 -127.9345 0 994300 -127.936 -127.936 -30.031977 18.429756 -80.017177 -28.50851 -127.936 0 994400 -127.93604 -127.93604 1.8089166 1.7177139 3.4211477 0.28788823 -127.93604 0 994500 -127.93604 -127.93604 -0.094907361 -0.56927735 0.047122807 0.23743246 -127.93604 0 994600 -127.93604 -127.93604 0.21711245 0.34588447 0.2157392 0.089713684 -127.93604 0 994700 -127.93604 -127.93604 0.34311431 0.12053411 0.56603588 0.34277294 -127.93604 0 994800 -127.93604 -127.93604 0.0062816945 -0.0005509305 -0.0041002111 0.023496225 -127.93604 0 994900 -127.93604 -127.93604 -0.0024267665 -0.0099313055 -0.018250144 0.02090115 -127.93604 0 995000 -127.93604 -127.93604 -3.7746392e-05 -0.00010021077 2.1759675e-05 -3.4788083e-05 -127.93604 0 995100 -127.93604 -127.93604 -7.9457828e-08 -1.0475811e-07 1.0092661e-07 -2.3454198e-07 -127.93604 0 995150 -127.93604 -127.93604 -4.3936797e-08 -1.5234548e-08 -7.6859192e-08 -3.971665e-08 -127.93604 0 Loop time of 1.57356 on 1 procs for 970 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.92540893 -127.936040336 -127.936040336 Force two-norm initial, final = 1.49625 1.88461e-10 Force max component initial, final = 1.40804 1.57999e-10 Final line search alpha, max atom move = 1 1.57999e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2354 | 1.2354 | 1.2354 | 0.0 | 78.51 Neigh | 0.12749 | 0.12749 | 0.12749 | 0.0 | 8.10 Comm | 0.06129 | 0.06129 | 0.06129 | 0.0 | 3.89 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.08 Other | | 0.1479 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995150 -127.81472 -127.81472 291.17328 108.57255 -63.942435 828.88971 -127.81472 0 995200 -127.82877 -127.82877 9.8123231 60.26322 -57.502856 26.676605 -127.82877 0 995300 -127.82929 -127.82929 -5.554338 -9.483018 -1.8740634 -5.3059327 -127.82929 0 995400 -127.82936 -127.82936 0.51824549 -0.27900842 -0.37594423 2.2096891 -127.82936 0 995500 -127.82937 -127.82937 -0.16312075 -0.49765087 -0.89240402 0.90069264 -127.82937 0 995600 -127.82937 -127.82937 0.10157947 -0.014713983 0.12568181 0.1937706 -127.82937 0 995700 -127.82937 -127.82937 0.0042316489 0.0073272413 -0.0070099776 0.012377683 -127.82937 0 995800 -127.82937 -127.82937 -0.0023439884 0.0082933603 -0.01048608 -0.0048392452 -127.82937 0 995900 -127.82937 -127.82937 -0.0024699778 -0.00068551868 -0.0025423464 -0.0041820682 -127.82937 0 996000 -127.82937 -127.82937 -0.0019400065 4.9067546e-05 0.0004656375 -0.0063347244 -127.82937 0 996100 -127.82937 -127.82937 -0.0028049863 9.3406345e-06 0.00053230666 -0.0089566062 -127.82937 0 996195 -127.82937 -127.82937 -0.0037858764 -0.0053794993 -0.0056847938 -0.00029333602 -127.82937 0 Loop time of 1.61143 on 1 procs for 1045 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.814716588 -127.829369511 -127.829369511 Force two-norm initial, final = 1.77307 1.61381e-05 Force max component initial, final = 1.70375 1.1692e-05 Final line search alpha, max atom move = 1 1.1692e-05 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.252 | 1.252 | 1.252 | 0.0 | 77.70 Neigh | 0.1355 | 0.1355 | 0.1355 | 0.0 | 8.41 Comm | 0.065583 | 0.065583 | 0.065583 | 0.0 | 4.07 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.02 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.08 Other | | 0.1567 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 142 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 : 996195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996195 -127.70375 -127.70375 308.18854 70.270874 -37.979269 892.27401 -127.70375 0 996200 -127.71355 -127.71355 -782.20032 -800.5085 -867.42279 -678.66966 -127.71355 0 996300 -127.71971 -127.71971 2.7046851 29.530044 -11.007371 -10.408618 -127.71971 0 996400 -127.71998 -127.71998 4.908888 1.4993975 5.5856569 7.6416096 -127.71998 0 996500 -127.71998 -127.71998 -0.03481899 -1.3526904 1.3486909 -0.10045745 -127.71998 0 996600 -127.71998 -127.71998 -0.020428752 -0.14533799 0.044751094 0.039300636 -127.71998 0 996700 -127.71998 -127.71998 -0.00011718001 0.00011413058 -0.00016319254 -0.00030247807 -127.71998 0 996800 -127.71998 -127.71998 -1.1442784e-07 -4.5666996e-08 -2.6029913e-07 -3.731741e-08 -127.71998 0 996900 -127.71998 -127.71998 4.0664222e-09 -3.0997087e-09 1.3233216e-08 2.0657587e-09 -127.71998 0 996959 -127.71998 -127.71998 -7.5519822e-10 -1.3110385e-09 -2.4681749e-09 1.5136187e-09 -127.71998 0 Loop time of 1.31708 on 1 procs for 764 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 = -127.703747436 -127.719984422 -127.719984422 Force two-norm initial, final = 1.89399 6.76084e-12 Force max component initial, final = 1.83509 5.0793e-12 Final line search alpha, max atom move = 1 5.0793e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97707 | 0.97707 | 0.97707 | 0.0 | 74.18 Neigh | 0.15888 | 0.15888 | 0.15888 | 0.0 | 12.06 Comm | 0.054677 | 0.054677 | 0.054677 | 0.0 | 4.15 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.08 Other | | 0.1252 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51876 ave 51876 max 51876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51876 Ave neighs/atom = 447.207 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996959 -127.60016 -127.60016 291.86446 24.885536 -21.863675 872.57151 -127.60016 0 997000 -127.61464 -127.61464 -34.207784 33.040066 -43.068019 -92.595399 -127.61464 0 997100 -127.61548 -127.61548 -8.8405912 3.5532399 -20.686554 -9.3884591 -127.61548 0 997200 -127.61549 -127.61549 0.21053061 -0.90158261 2.3400991 -0.80692472 -127.61549 0 997300 -127.61549 -127.61549 0.34300189 0.51897965 1.970914 -1.460888 -127.61549 0 997400 -127.61549 -127.61549 0.47195181 0.035993449 0.7382379 0.6416241 -127.61549 0 997500 -127.61549 -127.61549 -0.11874436 -0.59176406 0.31518388 -0.079652914 -127.61549 0 997600 -127.61549 -127.61549 -0.091714954 -0.33833285 0.31365099 -0.250463 -127.61549 0 997700 -127.61549 -127.61549 0.14728762 0.11804528 0.24088868 0.082928894 -127.61549 0 997800 -127.61549 -127.61549 0.001929802 0.0047875596 0.0066379012 -0.0056360548 -127.61549 0 997900 -127.61549 -127.61549 0.011773314 -0.03434172 -0.02387768 0.093539342 -127.61549 0 998000 -127.61549 -127.61549 0.025020145 0.03137593 0.047405741 -0.0037212346 -127.61549 0 998100 -127.61549 -127.61549 -0.00011987599 -0.0013473403 0.00072921116 0.00025850118 -127.61549 0 998200 -127.61549 -127.61549 -1.6460751e-06 8.2700978e-06 -1.2832192e-05 -3.7613065e-07 -127.61549 0 998300 -127.61549 -127.61549 -3.5630546e-10 4.4359915e-10 6.1615411e-09 -7.6740567e-09 -127.61549 0 998367 -127.61549 -127.61549 -6.4375914e-10 -1.0048196e-09 9.8889261e-11 -1.025347e-09 -127.61549 0 Loop time of 2.53905 on 1 procs for 1408 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 = -127.600164576 -127.615494524 -127.615494524 Force two-norm initial, final = 1.84662 1.18828e-11 Force max component initial, final = 1.79572 2.85272e-12 Final line search alpha, max atom move = 1 2.85272e-12 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8825 | 1.8825 | 1.8825 | 0.0 | 74.14 Neigh | 0.30897 | 0.30897 | 0.30897 | 0.0 | 12.17 Comm | 0.11945 | 0.11945 | 0.11945 | 0.0 | 4.70 Output | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.02 Modify | 0.0017793 | 0.0017793 | 0.0017793 | 0.0 | 0.07 Other | | 0.2258 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51820 ave 51820 max 51820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51820 Ave neighs/atom = 446.724 Neighbor list builds = 159 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998367 -127.50684 -127.50684 269.09294 0.2733332 -11.139063 818.14454 -127.50684 0 998400 -127.51917 -127.51917 16.659455 -112.69862 -20.281932 182.95892 -127.51917 0 998500 -127.52001 -127.52001 -5.1801523 -4.3164247 -7.9514253 -3.2726068 -127.52001 0 998600 -127.52015 -127.52015 -0.54172113 -0.21034924 -1.2491988 -0.16561538 -127.52015 0 998700 -127.52015 -127.52015 -0.048286363 0.084590058 -0.044910604 -0.18453854 -127.52015 0 998800 -127.52015 -127.52015 -0.059543213 -0.039107393 -0.057376696 -0.082145551 -127.52015 0 998900 -127.52015 -127.52015 -0.0049495201 -0.011836259 0.002279693 -0.0052919948 -127.52015 0 999000 -127.52015 -127.52015 -0.001694367 -0.0039644324 0.00025080787 -0.0013694766 -127.52015 0 999100 -127.52015 -127.52015 5.0508505e-06 5.4271284e-05 -0.00013599431 9.687558e-05 -127.52015 0 999200 -127.52015 -127.52015 1.384323e-08 1.3944932e-08 2.3443966e-08 4.1407938e-09 -127.52015 0 999239 -127.52015 -127.52015 -2.3515574e-09 3.9387551e-08 -6.429002e-08 1.7847797e-08 -127.52015 0 Loop time of 1.37222 on 1 procs for 872 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 = -127.506843793 -127.520150768 -127.520150768 Force two-norm initial, final = 1.72988 1.61591e-10 Force max component initial, final = 1.68478 1.32463e-10 Final line search alpha, max atom move = 1 1.32463e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 76.05 Neigh | 0.13915 | 0.13915 | 0.13915 | 0.0 | 10.14 Comm | 0.058532 | 0.058532 | 0.058532 | 0.0 | 4.27 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.02 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.09 Other | | 0.1294 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51790 ave 51790 max 51790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51790 Ave neighs/atom = 446.466 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999239 -127.42511 -127.42511 241.09145 -13.394081 -4.3254498 740.99387 -127.42511 0 999300 -127.43547 -127.43547 29.890202 9.4253176 20.644287 59.601 -127.43547 0 999400 -127.43596 -127.43596 0.52604575 0.53250171 0.97432549 0.071310038 -127.43596 0 999500 -127.43597 -127.43597 0.071863041 -0.98108209 -0.34375263 1.5404238 -127.43597 0 999600 -127.43597 -127.43597 0.27337861 -0.037541816 0.21686102 0.64081663 -127.43597 0 999700 -127.43597 -127.43597 0.017485084 -0.013675985 0.015075611 0.051055627 -127.43597 0 999800 -127.43597 -127.43597 0.0014917719 0.0025758007 0.00058963024 0.0013098846 -127.43597 0 999900 -127.43597 -127.43597 6.0723055e-05 6.9218392e-05 6.5622633e-05 4.7328141e-05 -127.43597 0 1000000 -127.43597 -127.43597 -6.3509417e-05 -6.6404762e-05 -6.6684845e-05 -5.7438646e-05 -127.43597 0 1000100 -127.43597 -127.43597 2.3152816e-09 2.084092e-08 -2.3123036e-08 9.2279616e-09 -127.43597 0 1000119 -127.43597 -127.43597 -1.7817624e-09 3.3919146e-10 -3.6955009e-09 -1.9889777e-09 -127.43597 0 Loop time of 1.5006 on 1 procs for 880 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 = -127.425106107 -127.435968629 -127.435968629 Force two-norm initial, final = 1.56632 9.31448e-12 Force max component initial, final = 1.52685 7.61863e-12 Final line search alpha, max atom move = 1 7.61863e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1111 | 1.1111 | 1.1111 | 0.0 | 74.05 Neigh | 0.18432 | 0.18432 | 0.18432 | 0.0 | 12.28 Comm | 0.063692 | 0.063692 | 0.063692 | 0.0 | 4.24 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.08 Other | | 0.1399 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 183 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000119 -127.43599 -127.43599 -0.059377131 -0.014068242 0.021626736 -0.18568989 -127.43599 0 1000200 -127.43599 -127.43599 0.00016410896 0.00018512574 0.0001614111 0.00014579003 -127.43599 0 1000300 -127.43599 -127.43599 2.7798858e-06 2.0802912e-06 3.5614452e-06 2.6979209e-06 -127.43599 0 1000400 -127.43599 -127.43599 3.0307541e-08 3.4675732e-08 2.8835027e-08 2.7411866e-08 -127.43599 0 1000491 -127.43599 -127.43599 -6.926031e-10 1.8523155e-09 8.5231934e-10 -4.7824441e-09 -127.43599 0 Loop time of 0.561633 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.435991917 -127.435991918 -127.435991918 Force two-norm initial, final = 0.000396017 1.7923e-11 Force max component initial, final = 0.000382841 9.86008e-12 Final line search alpha, max atom move = 1 9.86008e-12 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47899 | 0.47899 | 0.47899 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020998 | 0.020998 | 0.020998 | 0.0 | 3.74 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.08 Other | | 0.0611 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000491 -127.35512 -127.35512 208.66012 -23.093168 -1.2207813 650.2943 -127.35512 0 1000500 -127.36166 -127.36166 181.81188 382.05788 101.2461 62.131666 -127.36166 0 1000600 -127.36343 -127.36343 0.46920146 9.3807637 -13.581647 5.6084879 -127.36343 0 1000700 -127.36348 -127.36348 0.32389503 0.6683227 -0.1882931 0.49165548 -127.36348 0 1000800 -127.36348 -127.36348 0.24010119 -0.33004091 -0.23478874 1.2851332 -127.36348 0 1000900 -127.36348 -127.36348 0.051751008 -0.048709015 0.1043883 0.099573737 -127.36348 0 1001000 -127.36348 -127.36348 0.0039399067 -0.0011897729 0.012446464 0.00056302936 -127.36348 0 1001100 -127.36348 -127.36348 -5.2826834e-06 -0.00019526768 0.00029675264 -0.00011733301 -127.36348 0 1001200 -127.36348 -127.36348 -1.8741925e-07 4.6411976e-05 -3.5783501e-05 -1.1190733e-05 -127.36348 0 1001300 -127.36348 -127.36348 -1.4189061e-08 2.4409809e-08 -2.1122113e-08 -4.585488e-08 -127.36348 0 1001382 -127.36348 -127.36348 4.0825073e-10 1.2021737e-09 1.3232597e-09 -1.3006811e-09 -127.36348 0 Loop time of 1.45688 on 1 procs for 891 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 = -127.355124779 -127.363481326 -127.363481326 Force two-norm initial, final = 1.37485 5.73039e-12 Force max component initial, final = 1.34073 2.72945e-12 Final line search alpha, max atom move = 1 2.72945e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1226 | 1.1226 | 1.1226 | 0.0 | 77.06 Neigh | 0.13221 | 0.13221 | 0.13221 | 0.0 | 9.07 Comm | 0.059665 | 0.059665 | 0.059665 | 0.0 | 4.10 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.02 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.09 Other | | 0.1408 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001382 -127.29624 -127.29624 174.98723 -29.722758 2.0189592 552.6655 -127.29624 0 1001400 -127.30156 -127.30156 -12.952437 -13.573647 -16.063993 -9.2196715 -127.30156 0 1001500 -127.30232 -127.30232 4.7673259 5.9747751 -4.513943 12.841146 -127.30232 0 1001600 -127.30235 -127.30235 0.90198582 2.2856807 0.16628305 0.2539937 -127.30235 0 1001700 -127.30235 -127.30235 0.84013283 0.85058506 0.63977058 1.0300428 -127.30235 0 1001800 -127.30235 -127.30235 -0.013642691 -0.015315753 -0.025337911 -0.00027440801 -127.30235 0 1001900 -127.30235 -127.30235 -0.00086893212 -0.002057061 -0.00133544 0.00078570456 -127.30235 0 1002000 -127.30235 -127.30235 -5.1063712e-06 7.8761183e-06 -3.5422756e-05 1.2227524e-05 -127.30235 0 1002100 -127.30235 -127.30235 1.2741039e-08 1.1481498e-06 1.2836484e-06 -2.3935751e-06 -127.30235 0 1002200 -127.30235 -127.30235 -8.5994277e-09 4.5941785e-08 -7.1675927e-09 -6.4572475e-08 -127.30235 0 1002266 -127.30235 -127.30235 -5.8344325e-10 -1.537166e-10 7.689524e-11 -1.6735084e-09 -127.30235 0 Loop time of 1.38841 on 1 procs for 884 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 = -127.296240668 -127.302352074 -127.302352074 Force two-norm initial, final = 1.16941 8.76405e-12 Force max component initial, final = 1.14003 3.45209e-12 Final line search alpha, max atom move = 1 3.45209e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0912 | 1.0912 | 1.0912 | 0.0 | 78.59 Neigh | 0.10233 | 0.10233 | 0.10233 | 0.0 | 7.37 Comm | 0.056849 | 0.056849 | 0.056849 | 0.0 | 4.09 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.02 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.08 Other | | 0.1366 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51610 ave 51610 max 51610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51610 Ave neighs/atom = 444.914 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 : 1002266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002266 -127.24781 -127.24781 143.15261 -29.859266 1.5105379 457.80655 -127.24781 0 1002300 -127.25181 -127.25181 -21.26713 -26.022383 -14.887028 -22.891978 -127.25181 0 1002400 -127.25204 -127.25204 -0.53271468 3.3879637 -4.7944956 -0.19161207 -127.25204 0 1002500 -127.25204 -127.25204 -0.1111738 0.30699739 0.17497362 -0.81549242 -127.25204 0 1002600 -127.25204 -127.25204 -0.12770888 -0.71652771 0.16047874 0.17292235 -127.25204 0 1002700 -127.25204 -127.25204 -0.012205005 -0.0084045457 -0.013632381 -0.014578086 -127.25204 0 1002800 -127.25204 -127.25204 -0.0039660721 -0.0036602252 -0.0060995 -0.0021384912 -127.25204 0 1002900 -127.25204 -127.25204 -0.00026173865 0.0001263193 -0.00056581463 -0.00034572061 -127.25204 0 1002977 -127.25204 -127.25204 0.00070828402 0.00069990645 0.00058143768 0.00084350793 -127.25204 0 Loop time of 1.08518 on 1 procs for 711 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.247805922 -127.252044854 -127.252044854 Force two-norm initial, final = 0.969255 2.56768e-06 Force max component initial, final = 0.944782 1.74077e-06 Final line search alpha, max atom move = 1 1.74077e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86229 | 0.86229 | 0.86229 | 0.0 | 79.46 Neigh | 0.074188 | 0.074188 | 0.074188 | 0.0 | 6.84 Comm | 0.042148 | 0.042148 | 0.042148 | 0.0 | 3.88 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.08 Other | | 0.1055 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51554 ave 51554 max 51554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51554 Ave neighs/atom = 444.431 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 : 1002977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002977 -127.2093 -127.2093 110.89638 -31.697852 0.26779506 364.11918 -127.2093 0 1003000 -127.21175 -127.21175 7.204293 -3.1516547 13.485153 11.279381 -127.21175 0 1003100 -127.212 -127.212 2.5295461 3.3336788 1.1184926 3.1364668 -127.212 0 1003200 -127.21202 -127.21202 -0.15782365 0.86896094 -0.54800644 -0.79442545 -127.21202 0 1003300 -127.21202 -127.21202 0.23732782 0.72803294 -0.121216 0.10516653 -127.21202 0 1003400 -127.21202 -127.21202 -0.0083621975 -0.019781572 -0.0085580615 0.0032530409 -127.21202 0 1003500 -127.21202 -127.21202 -0.006797246 -0.0009994523 -0.011262256 -0.0081300293 -127.21202 0 1003600 -127.21202 -127.21202 -0.0027025333 -0.00098691871 -0.013806501 0.0066858198 -127.21202 0 1003700 -127.21202 -127.21202 -1.1697004e-05 -1.1702439e-05 -4.7488815e-05 2.4100244e-05 -127.21202 0 1003800 -127.21202 -127.21202 2.5680562e-08 9.6260283e-08 -6.6404862e-08 4.7186264e-08 -127.21202 0 1003887 -127.21202 -127.21202 3.1150564e-10 -6.7386414e-09 4.2062182e-09 3.4669401e-09 -127.21202 0 Loop time of 1.40409 on 1 procs for 910 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 = -127.20929758 -127.21202355 -127.21202355 Force two-norm initial, final = 0.772185 5.38135e-11 Force max component initial, final = 0.751724 1.39166e-11 Final line search alpha, max atom move = 1 1.39166e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1192 | 1.1192 | 1.1192 | 0.0 | 79.71 Neigh | 0.087629 | 0.087629 | 0.087629 | 0.0 | 6.24 Comm | 0.056554 | 0.056554 | 0.056554 | 0.0 | 4.03 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.03 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.08 Other | | 0.1391 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51513 ave 51513 max 51513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51513 Ave neighs/atom = 444.078 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 : 1003887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003887 -127.18009 -127.18009 85.417282 -22.02945 1.2702948 277.011 -127.18009 0 1003900 -127.18137 -127.18137 2.2645492 -0.027055018 9.9925471 -3.1718444 -127.18137 0 1004000 -127.18169 -127.18169 1.0061635 1.2563771 0.95788705 0.80422631 -127.18169 0 1004100 -127.18169 -127.18169 0.060834837 0.054559381 0.044998595 0.082946535 -127.18169 0 1004200 -127.18169 -127.18169 0.061395933 0.026023139 0.071625045 0.086539616 -127.18169 0 1004300 -127.18169 -127.18169 -0.014111768 -0.090416374 -0.052642713 0.10072378 -127.18169 0 1004400 -127.18169 -127.18169 -0.015787857 -0.020467152 -0.018216729 -0.0086796895 -127.18169 0 1004500 -127.18169 -127.18169 -5.2275369e-06 -1.3377882e-05 6.0340241e-05 -6.264497e-05 -127.18169 0 1004600 -127.18169 -127.18169 -2.0648125e-07 -2.9480353e-05 5.9258569e-05 -3.0397659e-05 -127.18169 0 1004700 -127.18169 -127.18169 6.5853679e-10 1.9287853e-09 3.0504607e-09 -3.0036356e-09 -127.18169 0 1004800 -127.18169 -127.18169 -1.2557396e-09 -3.0674634e-10 -1.0788954e-09 -2.381577e-09 -127.18169 0 1004836 -127.18169 -127.18169 -5.9510757e-10 -7.6720031e-10 -6.387063e-10 -3.794161e-10 -127.18169 0 Loop time of 1.55718 on 1 procs for 949 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 = -127.180094965 -127.181689393 -127.181689393 Force two-norm initial, final = 0.587019 2.78369e-12 Force max component initial, final = 0.572064 1.58478e-12 Final line search alpha, max atom move = 1 1.58478e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2359 | 1.2359 | 1.2359 | 0.0 | 79.37 Neigh | 0.086873 | 0.086873 | 0.086873 | 0.0 | 5.58 Comm | 0.062097 | 0.062097 | 0.062097 | 0.0 | 3.99 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.09 Other | | 0.1706 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51449 ave 51449 max 51449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51449 Ave neighs/atom = 443.526 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 : 1004836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004836 -127.15981 -127.15981 56.904344 -18.245853 1.4718921 187.48699 -127.15981 0 1004900 -127.16056 -127.16056 7.0779791 9.3898083 16.103795 -4.259666 -127.16056 0 1005000 -127.16058 -127.16058 0.10744184 0.16785819 0.22168207 -0.067214727 -127.16058 0 1005100 -127.16058 -127.16058 0.03381444 0.013440581 0.042623145 0.045379595 -127.16058 0 1005200 -127.16058 -127.16058 0.0071204322 0.0055232099 0.010097529 0.0057405575 -127.16058 0 1005300 -127.16058 -127.16058 -0.0025926153 -0.0043534822 -0.00096551618 -0.0024588476 -127.16058 0 1005400 -127.16058 -127.16058 -5.8294235e-06 -1.2278463e-06 -4.7995615e-06 -1.1460863e-05 -127.16058 0 1005500 -127.16058 -127.16058 7.6453813e-10 3.2401223e-09 3.4901623e-09 -4.4366702e-09 -127.16058 0 1005507 -127.16058 -127.16058 -4.1014851e-09 -1.0701729e-08 -4.4376716e-09 2.8349449e-09 -127.16058 0 Loop time of 1.03281 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.159813066 -127.16058116 -127.16058116 Force two-norm initial, final = 0.398273 4.99321e-11 Force max component initial, final = 0.387278 2.21098e-11 Final line search alpha, max atom move = 1 2.21098e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82327 | 0.82327 | 0.82327 | 0.0 | 79.71 Neigh | 0.065072 | 0.065072 | 0.065072 | 0.0 | 6.30 Comm | 0.040779 | 0.040779 | 0.040779 | 0.0 | 3.95 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.03 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.09 Other | | 0.1025 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 1005507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005507 -127.14821 -127.14821 32.094086 -11.679359 0.44563864 107.51598 -127.14821 0 1005600 -127.14847 -127.14847 -1.2298285 2.396472 -3.4170864 -2.6688709 -127.14847 0 1005700 -127.14847 -127.14847 0.015130917 -0.92669052 0.5357877 0.43629557 -127.14847 0 1005800 -127.14847 -127.14847 -0.078919411 0.096765849 -0.082019363 -0.25150472 -127.14847 0 1005900 -127.14847 -127.14847 -0.00024907607 0.0050034857 0.0071388024 -0.012889516 -127.14847 0 1006000 -127.14847 -127.14847 -2.4557351e-05 0.00010155922 -0.0010068871 0.00083165581 -127.14847 0 1006100 -127.14847 -127.14847 -6.1189682e-07 0.00015736961 -7.2453529e-05 -8.6751774e-05 -127.14847 0 1006200 -127.14847 -127.14847 -0.00050786493 -0.00055476663 -0.00022370849 -0.00074511967 -127.14847 0 1006300 -127.14847 -127.14847 1.1647149e-07 2.2523379e-07 3.0105229e-08 9.4075452e-08 -127.14847 0 1006400 -127.14847 -127.14847 2.7789865e-08 4.8267081e-08 -2.4830952e-08 5.9933467e-08 -127.14847 0 1006500 -127.14847 -127.14847 -6.2335887e-09 -3.2499812e-10 -1.8611717e-08 2.3594882e-10 -127.14847 0 1006600 -127.14847 -127.14847 1.1605701e-10 -8.3905579e-10 7.0471631e-10 4.8251052e-10 -127.14847 0 1006604 -127.14847 -127.14847 4.2410704e-10 1.530934e-09 -7.1740014e-10 4.5878723e-10 -127.14847 0 Loop time of 1.65167 on 1 procs for 1097 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 = -127.148212503 -127.14846728 -127.14846728 Force two-norm initial, final = 0.228616 3.82608e-12 Force max component initial, final = 0.222125 3.1632e-12 Final line search alpha, max atom move = 1 3.1632e-12 Iterations, force evaluations = 1097 2193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3692 | 1.3692 | 1.3692 | 0.0 | 82.90 Neigh | 0.045602 | 0.045602 | 0.045602 | 0.0 | 2.76 Comm | 0.063966 | 0.063966 | 0.063966 | 0.0 | 3.87 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.02 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.08 Other | | 0.1712 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51481 ave 51481 max 51481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51481 Ave neighs/atom = 443.802 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 : 1006604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006604 -127.14501 -127.14501 11.40999 1.6108253 0.47031975 32.148825 -127.14501 0 1006700 -127.14503 -127.14503 -0.30351444 0.027962619 -0.10013886 -0.83836707 -127.14503 0 1006800 -127.14503 -127.14503 -0.14357055 -0.38025021 0.17513739 -0.22559885 -127.14503 0 1006900 -127.14503 -127.14503 0.035314578 0.24154997 0.019472975 -0.15507921 -127.14503 0 1007000 -127.14503 -127.14503 0.018686802 0.0030925227 0.020842299 0.032125584 -127.14503 0 1007037 -127.14503 -127.14503 -0.016640962 -0.040542049 -0.0039997962 -0.0053810401 -127.14503 0 Loop time of 0.63207 on 1 procs for 433 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 = -127.14500653 -127.145028213 -127.145028213 Force two-norm initial, final = 0.0679143 8.54677e-05 Force max component initial, final = 0.0664249 8.37692e-05 Final line search alpha, max atom move = 1 8.37692e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53311 | 0.53311 | 0.53311 | 0.0 | 84.34 Neigh | 0.0098813 | 0.0098813 | 0.0098813 | 0.0 | 1.56 Comm | 0.022717 | 0.022717 | 0.022717 | 0.0 | 3.59 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.09 Other | | 0.06571 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 1007037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007037 -127.15018 -127.15018 -17.118931 1.8451299 -4.9686126 -48.233309 -127.15018 0 1007100 -127.15023 -127.15023 -0.14275476 0.071123363 -0.38702868 -0.11235897 -127.15023 0 1007200 -127.15023 -127.15023 0.054843992 0.040362229 0.060667363 0.063502384 -127.15023 0 1007296 -127.15023 -127.15023 0.0010006641 -0.00066446414 -0.00097300773 0.0046394642 -127.15023 0 Loop time of 0.41009 on 1 procs for 259 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.150182875 -127.15023265 -127.15023265 Force two-norm initial, final = 0.10235 2.76111e-05 Force max component initial, final = 0.0996614 9.58617e-06 Final line search alpha, max atom move = 1 9.58617e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32748 | 0.32748 | 0.32748 | 0.0 | 79.85 Neigh | 0.025551 | 0.025551 | 0.025551 | 0.0 | 6.23 Comm | 0.016227 | 0.016227 | 0.016227 | 0.0 | 3.96 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.08 Other | | 0.04043 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 1007296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007296 -127.16381 -127.16381 -36.615045 11.734735 -2.0529436 -119.52693 -127.16381 0 1007300 -127.16396 -127.16396 34.239701 70.071803 112.63496 -79.987658 -127.16396 0 1007400 -127.16414 -127.16414 1.4854791 4.2297085 -0.87173559 1.0984645 -127.16414 0 1007500 -127.16414 -127.16414 0.0033297984 -0.0057609123 0.02621664 -0.010466332 -127.16414 0 1007600 -127.16414 -127.16414 0.0064573741 0.014884373 0.0070042951 -0.0025165461 -127.16414 0 1007682 -127.16414 -127.16414 0.0028299022 0.0030323128 0.0027591443 0.0026982496 -127.16414 0 Loop time of 0.60571 on 1 procs for 386 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 = -127.163808308 -127.164138175 -127.164138175 Force two-norm initial, final = 0.25386 1.19959e-05 Force max component initial, final = 0.246959 6.26441e-06 Final line search alpha, max atom move = 1 6.26441e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46958 | 0.46958 | 0.46958 | 0.0 | 77.53 Neigh | 0.053585 | 0.053585 | 0.053585 | 0.0 | 8.85 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 4.10 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.09 Other | | 0.05705 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51484 ave 51484 max 51484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51484 Ave neighs/atom = 443.828 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 : 1007682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007682 -127.18623 -127.18623 -60.037207 14.721708 -1.9422923 -192.89104 -127.18623 0 1007700 -127.18697 -127.18697 0.7820509 4.6619252 -6.6336384 4.3178659 -127.18697 0 1007800 -127.1871 -127.1871 -0.44525693 -0.93174094 -0.2033296 -0.20070025 -127.1871 0 1007900 -127.1871 -127.1871 0.32764423 -0.1960511 0.27573522 0.90324858 -127.1871 0 1008000 -127.1871 -127.1871 -0.51175298 -0.11995174 -0.78211401 -0.63319319 -127.1871 0 1008100 -127.1871 -127.1871 0.069339472 0.12911151 0.03226881 0.046638099 -127.1871 0 1008200 -127.1871 -127.1871 -0.012056513 -0.012978938 -0.00068109785 -0.022509504 -127.1871 0 1008300 -127.1871 -127.1871 -6.8408633e-05 0.00037787609 -0.0009481484 0.00036504641 -127.1871 0 1008400 -127.1871 -127.1871 3.8026142e-08 8.3782265e-08 7.9454142e-08 -4.9157979e-08 -127.1871 0 1008500 -127.1871 -127.1871 -4.2675516e-10 -1.5399124e-09 -2.4864789e-10 5.0829478e-10 -127.1871 0 1008577 -127.1871 -127.1871 -7.8795479e-09 -1.517252e-08 9.2149729e-10 -9.3876214e-09 -127.1871 0 Loop time of 1.33486 on 1 procs for 895 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 = -127.186229922 -127.18710223 -127.18710223 Force two-norm initial, final = 0.408857 3.72492e-11 Force max component initial, final = 0.398494 3.13388e-11 Final line search alpha, max atom move = 1 3.13388e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0748 | 1.0748 | 1.0748 | 0.0 | 80.52 Neigh | 0.076883 | 0.076883 | 0.076883 | 0.0 | 5.76 Comm | 0.05154 | 0.05154 | 0.05154 | 0.0 | 3.86 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.07 Other | | 0.1304 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51468 ave 51468 max 51468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51468 Ave neighs/atom = 443.69 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 : 1008577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008577 -127.21769 -127.21769 -82.339909 20.863583 -0.50988453 -267.37343 -127.21769 0 1008600 -127.21919 -127.21919 -3.2459697 -5.1183219 -1.6511106 -2.9684765 -127.21919 0 1008700 -127.21936 -127.21936 -1.0928801 -1.2416731 -0.50204311 -1.5349242 -127.21936 0 1008800 -127.21937 -127.21937 -0.14246611 -0.48150107 0.28512855 -0.23102582 -127.21937 0 1008900 -127.21937 -127.21937 -0.017951645 -0.40296866 0.0026830507 0.34643067 -127.21937 0 1009000 -127.21937 -127.21937 0.029929205 0.048121111 0.018123813 0.023542691 -127.21937 0 1009100 -127.21937 -127.21937 -0.011856081 -0.031541213 0.030829214 -0.034856245 -127.21937 0 1009200 -127.21937 -127.21937 0.0022296961 0.0074908693 -0.00025564909 -0.0005461318 -127.21937 0 1009300 -127.21937 -127.21937 -0.0081011252 -0.00022970389 0.014123722 -0.038197394 -127.21937 0 1009400 -127.21937 -127.21937 -0.00011500518 -0.0011631813 0.0014446972 -0.00062653142 -127.21937 0 1009500 -127.21937 -127.21937 4.1609117e-08 1.9056188e-06 -3.4090422e-06 1.6282507e-06 -127.21937 0 1009600 -127.21937 -127.21937 -1.2031369e-08 -2.4748744e-08 -4.1524174e-09 -7.1929444e-09 -127.21937 0 1009700 -127.21937 -127.21937 7.308785e-09 7.8289137e-09 -8.2330545e-09 2.2330496e-08 -127.21937 0 1009800 -127.21937 -127.21937 1.8993353e-09 2.2161606e-09 4.6011778e-09 -1.1193324e-09 -127.21937 0 1009810 -127.21937 -127.21937 -1.8253036e-11 -2.2813321e-09 9.9003596e-11 2.1275694e-09 -127.21937 0 Loop time of 1.85282 on 1 procs for 1233 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 = -127.217686768 -127.219373033 -127.219373033 Force two-norm initial, final = 0.566528 6.90376e-12 Force max component initial, final = 0.552266 4.71086e-12 Final line search alpha, max atom move = 1 4.71086e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.51 | 1.51 | 1.51 | 0.0 | 81.50 Neigh | 0.0772 | 0.0772 | 0.0772 | 0.0 | 4.17 Comm | 0.075109 | 0.075109 | 0.075109 | 0.0 | 4.05 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.02 Modify | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.09 Other | | 0.1884 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51516 ave 51516 max 51516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51516 Ave neighs/atom = 444.103 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 : 1009810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009810 -127.25864 -127.25864 -105.2904 23.970118 -0.64779905 -339.19352 -127.25864 0 1009900 -127.2614 -127.2614 1.3813327 3.2215976 0.3812254 0.54117519 -127.2614 0 1010000 -127.26141 -127.26141 -0.11135846 0.28519017 -0.89080943 0.27154387 -127.26141 0 1010100 -127.26141 -127.26141 -0.19023166 0.057692461 -0.66310227 0.03471482 -127.26141 0 1010200 -127.26141 -127.26141 0.13765471 0.19004116 0.1572605 0.065662451 -127.26141 0 1010300 -127.26141 -127.26141 0.00263116 0.011834576 -0.0051687753 0.0012276798 -127.26141 0 1010400 -127.26141 -127.26141 0.01924468 -0.025677312 0.0019906589 0.081420693 -127.26141 0 1010471 -127.26141 -127.26141 -0.0095312966 0.0060130401 -0.020087642 -0.014519288 -127.26141 0 Loop time of 1.07829 on 1 procs for 661 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 = -127.258638305 -127.261410946 -127.261410946 Force two-norm initial, final = 0.718347 5.65297e-05 Force max component initial, final = 0.700435 4.14689e-05 Final line search alpha, max atom move = 1 4.14689e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84827 | 0.84827 | 0.84827 | 0.0 | 78.67 Neigh | 0.075772 | 0.075772 | 0.075772 | 0.0 | 7.03 Comm | 0.045286 | 0.045286 | 0.045286 | 0.0 | 4.20 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.08 Other | | 0.1079 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51606 ave 51606 max 51606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51606 Ave neighs/atom = 444.879 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 : 1010471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010471 -127.30968 -127.30968 -127.02019 27.480239 0.29994861 -408.84076 -127.30968 0 1010500 -127.31345 -127.31345 0.89380888 0.32612858 13.285312 -10.930014 -127.31345 0 1010600 -127.3138 -127.3138 20.825506 14.949697 8.4433596 39.08346 -127.3138 0 1010700 -127.31381 -127.31381 0.35796922 0.093949241 0.4576602 0.52229822 -127.31381 0 1010800 -127.31381 -127.31381 -0.0067806731 -0.011986917 -0.011189117 0.002834015 -127.31381 0 1010900 -127.31381 -127.31381 -0.00079460427 -0.00144498 -0.0012774116 0.00033857887 -127.31381 0 1011000 -127.31381 -127.31381 9.8642141e-08 6.3154145e-05 5.0746384e-05 -0.0001136046 -127.31381 0 1011100 -127.31381 -127.31381 8.8846376e-08 4.4964125e-08 1.601366e-08 2.0556134e-07 -127.31381 0 1011200 -127.31381 -127.31381 2.3958606e-08 3.0826561e-08 3.4444389e-08 6.6048668e-09 -127.31381 0 1011300 -127.31381 -127.31381 2.8649421e-09 7.1535084e-09 -9.9748211e-10 2.4388001e-09 -127.31381 0 1011397 -127.31381 -127.31381 -1.8557487e-10 2.6864285e-09 4.6672328e-10 -3.7098764e-09 -127.31381 0 Loop time of 1.47229 on 1 procs for 926 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 = -127.309679775 -127.31381266 -127.31381266 Force two-norm initial, final = 0.865771 9.53473e-12 Force max component initial, final = 0.843983 7.6584e-12 Final line search alpha, max atom move = 1 7.6584e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1625 | 1.1625 | 1.1625 | 0.0 | 78.96 Neigh | 0.10662 | 0.10662 | 0.10662 | 0.0 | 7.24 Comm | 0.057534 | 0.057534 | 0.057534 | 0.0 | 3.91 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.02 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.08 Other | | 0.1443 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51699 ave 51699 max 51699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51699 Ave neighs/atom = 445.681 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 : 1011397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011397 -127.37141 -127.37141 -151.91442 24.482717 -1.2477521 -478.97823 -127.37141 0 1011400 -127.3719 -127.3719 42.699956 -146.4435 -84.879388 359.42275 -127.3719 0 1011500 -127.37714 -127.37714 -16.117538 -4.9876219 -34.8196 -8.5453936 -127.37714 0 1011600 -127.3772 -127.3772 -0.63642518 -0.30281201 -0.95154773 -0.6549158 -127.3772 0 1011700 -127.3772 -127.3772 0.38824535 0.50932258 0.5524992 0.10291426 -127.3772 0 1011800 -127.3772 -127.3772 0.023582203 0.0062295021 0.028327957 0.036189149 -127.3772 0 1011900 -127.3772 -127.3772 -0.10753339 -0.10735922 -0.19988847 -0.015352481 -127.3772 0 1012000 -127.3772 -127.3772 0.0029080476 0.0020834141 0.0021146712 0.0045260575 -127.3772 0 1012100 -127.3772 -127.3772 -9.6719201e-05 3.6491489e-05 -1.4764752e-05 -0.00031188434 -127.3772 0 1012200 -127.3772 -127.3772 -1.477244e-08 -7.6917949e-08 -7.2670861e-08 1.0527149e-07 -127.3772 0 1012300 -127.3772 -127.3772 4.6005886e-08 7.4141729e-08 2.9788402e-08 3.4087527e-08 -127.3772 0 1012321 -127.3772 -127.3772 2.8602061e-09 2.7618064e-09 -6.7963038e-09 1.2615116e-08 -127.3772 0 Loop time of 1.52314 on 1 procs for 924 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 = -127.371409073 -127.377201652 -127.377201652 Force two-norm initial, final = 1.01336 3.08322e-11 Force max component initial, final = 0.988382 2.60316e-11 Final line search alpha, max atom move = 1 2.60316e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1614 | 1.1614 | 1.1614 | 0.0 | 76.25 Neigh | 0.152 | 0.152 | 0.152 | 0.0 | 9.98 Comm | 0.062437 | 0.062437 | 0.062437 | 0.0 | 4.10 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.02 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.08 Other | | 0.1458 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51723 ave 51723 max 51723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51723 Ave neighs/atom = 445.888 Neighbor list builds = 155 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012321 -127.44431 -127.44431 -175.60993 18.205053 0.85401487 -545.88885 -127.44431 0 1012400 -127.45181 -127.45181 3.1589744 8.2820743 -20.870663 22.065512 -127.45181 0 1012500 -127.45199 -127.45199 0.58323714 2.1127903 3.2988792 -3.6619581 -127.45199 0 1012600 -127.452 -127.452 -0.23895374 0.10635646 -0.14635778 -0.67685991 -127.452 0 1012700 -127.45201 -127.45201 -0.010852439 -0.0029823555 -0.032889922 0.003314961 -127.45201 0 1012800 -127.45201 -127.45201 0.0016302555 0.0018682516 0.0024175605 0.00060495437 -127.45201 0 1012900 -127.45201 -127.45201 -3.2605149e-07 -1.7740212e-06 -3.455034e-06 4.2509007e-06 -127.45201 0 1013000 -127.45201 -127.45201 -5.109814e-07 -2.1056693e-07 -8.1938995e-07 -5.0298733e-07 -127.45201 0 1013100 -127.45201 -127.45201 4.4861458e-10 -2.5780455e-09 3.5138991e-09 4.099901e-10 -127.45201 0 1013138 -127.45201 -127.45201 3.1387122e-09 3.5784442e-09 2.9804594e-09 2.857233e-09 -127.45201 0 Loop time of 1.32454 on 1 procs for 817 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 = -127.444309007 -127.452005427 -127.452005427 Force two-norm initial, final = 1.15413 1.20215e-11 Force max component initial, final = 1.12593 7.37641e-12 Final line search alpha, max atom move = 1 7.37641e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9922 | 0.9922 | 0.9922 | 0.0 | 74.91 Neigh | 0.15627 | 0.15627 | 0.15627 | 0.0 | 11.80 Comm | 0.054005 | 0.054005 | 0.054005 | 0.0 | 4.08 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.08 Other | | 0.1208 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51725 ave 51725 max 51725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51725 Ave neighs/atom = 445.905 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013138 -127.5286 -127.5286 -199.89528 8.0514728 3.9411862 -611.67851 -127.5286 0 1013200 -127.53801 -127.53801 -27.254464 -41.883137 -4.1620186 -35.718236 -127.53801 0 1013300 -127.53838 -127.53838 -2.5453844 -0.55699686 -3.2575297 -3.8216267 -127.53838 0 1013400 -127.53839 -127.53839 0.53965164 0.085649948 0.60187651 0.93142848 -127.53839 0 1013500 -127.53839 -127.53839 -0.2374242 0.1989387 -0.6415151 -0.26969619 -127.53839 0 1013600 -127.53839 -127.53839 -0.36334769 0.23218248 -0.59116066 -0.73106489 -127.53839 0 1013700 -127.53839 -127.53839 0.028040617 -0.0082263833 0.067962538 0.024385696 -127.53839 0 1013800 -127.53839 -127.53839 0.080513029 0.038476009 0.075209745 0.12785333 -127.53839 0 1013900 -127.53839 -127.53839 -0.0080735076 0.061031243 -0.064901684 -0.020350082 -127.53839 0 1014000 -127.53839 -127.53839 -0.0025971798 -0.0041776941 -0.0049726202 0.001358775 -127.53839 0 1014100 -127.53839 -127.53839 -0.00058795076 -0.00013570221 -0.00082174133 -0.00080640873 -127.53839 0 1014200 -127.53839 -127.53839 -0.00014279445 -0.00014207478 -0.00014410015 -0.00014220843 -127.53839 0 1014300 -127.53839 -127.53839 3.1432823e-09 2.6971486e-09 2.403019e-09 4.3296792e-09 -127.53839 0 1014313 -127.53839 -127.53839 -3.4549579e-09 -5.7274111e-09 -1.8132811e-10 -4.4561346e-09 -127.53839 0 Loop time of 1.83437 on 1 procs for 1175 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 = -127.528603584 -127.538387566 -127.538387566 Force two-norm initial, final = 1.29232 2.15345e-11 Force max component initial, final = 1.26097 1.17991e-11 Final line search alpha, max atom move = 1 1.17991e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.465 | 1.465 | 1.465 | 0.0 | 79.86 Neigh | 0.11757 | 0.11757 | 0.11757 | 0.0 | 6.41 Comm | 0.070787 | 0.070787 | 0.070787 | 0.0 | 3.86 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.02 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.08 Other | | 0.1792 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51717 ave 51717 max 51717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51717 Ave neighs/atom = 445.836 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 : 1014313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014313 -127.62385 -127.62385 -219.75663 -8.6449605 7.5069626 -658.13188 -127.62385 0 1014400 -127.6354 -127.6354 2.7501523 3.330345 4.3556173 0.56449455 -127.6354 0 1014500 -127.63557 -127.63557 0.45054187 -0.80651301 -0.94667251 3.1048111 -127.63557 0 1014600 -127.63557 -127.63557 -0.030515176 -0.8420643 0.44620709 0.30431168 -127.63557 0 1014700 -127.63557 -127.63557 -0.024341258 0.19156078 1.0191702 -1.2837547 -127.63557 0 1014800 -127.63557 -127.63557 0.20481644 0.39455993 0.20650991 0.013379496 -127.63557 0 1014900 -127.63557 -127.63557 -0.0057498611 0.32297111 -0.16775742 -0.17246328 -127.63557 0 1015000 -127.63557 -127.63557 -0.12415978 0.030774376 -0.44759804 0.044344324 -127.63557 0 1015100 -127.63557 -127.63557 -0.23329509 -0.16983637 -0.33608126 -0.19396764 -127.63557 0 1015200 -127.63557 -127.63557 -0.064249414 0.019472136 -0.0455382 -0.16668218 -127.63557 0 1015300 -127.63557 -127.63557 -0.01438303 0.034612405 -0.036620263 -0.041141231 -127.63557 0 1015400 -127.63557 -127.63557 -0.0012564439 -0.0025791289 -0.00020876477 -0.00098143803 -127.63557 0 1015500 -127.63557 -127.63557 -3.4503108e-05 -9.2114116e-05 2.9078253e-05 -4.0473461e-05 -127.63557 0 1015600 -127.63557 -127.63557 -5.2795293e-08 -4.6914722e-08 -3.6854189e-08 -7.4616969e-08 -127.63557 0 1015604 -127.63557 -127.63557 -2.2553626e-07 -6.0193204e-08 -4.0625286e-07 -2.101627e-07 -127.63557 0 Loop time of 2.07199 on 1 procs for 1291 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 = -127.623846234 -127.635573182 -127.635573182 Force two-norm initial, final = 1.39116 1.02695e-09 Force max component initial, final = 1.35594 8.36528e-10 Final line search alpha, max atom move = 1 8.36528e-10 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6212 | 1.6212 | 1.6212 | 0.0 | 78.24 Neigh | 0.16762 | 0.16762 | 0.16762 | 0.0 | 8.09 Comm | 0.080475 | 0.080475 | 0.080475 | 0.0 | 3.88 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.02 Modify | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.08 Other | | 0.2007 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51774 ave 51774 max 51774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51774 Ave neighs/atom = 446.328 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015604 -127.72804 -127.72804 -232.2707 -27.01378 18.296572 -688.09489 -127.72804 0 1015700 -127.74112 -127.74112 8.4964512 12.513578 0.63674725 12.339028 -127.74112 0 1015800 -127.74118 -127.74118 -2.8417862 0.44684259 -4.0730367 -4.8991646 -127.74118 0 1015900 -127.7412 -127.7412 0.19694459 -1.1393753 0.42939099 1.3008181 -127.7412 0 1016000 -127.7412 -127.7412 -0.12297314 -1.0360339 0.18625574 0.48085875 -127.7412 0 1016100 -127.7412 -127.7412 -0.032800845 -0.070619889 -0.01283777 -0.014944874 -127.7412 0 1016200 -127.7412 -127.7412 -9.9065631e-05 -9.5531555e-05 -7.5383991e-05 -0.00012628135 -127.7412 0 1016300 -127.7412 -127.7412 -0.00015698423 0.00011064641 -0.00023865028 -0.00034294882 -127.7412 0 1016400 -127.7412 -127.7412 -6.2857694e-09 -1.0184576e-08 3.0515123e-09 -1.1724244e-08 -127.7412 0 1016485 -127.7412 -127.7412 -3.7106412e-10 -4.9951579e-10 4.073908e-10 -1.0210674e-09 -127.7412 0 Loop time of 1.5235 on 1 procs for 881 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 = -127.72803686 -127.741198108 -127.741198108 Force two-norm initial, final = 1.45628 3.49935e-12 Force max component initial, final = 1.41679 2.10252e-12 Final line search alpha, max atom move = 1 2.10252e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1259 | 1.1259 | 1.1259 | 0.0 | 73.91 Neigh | 0.19101 | 0.19101 | 0.19101 | 0.0 | 12.54 Comm | 0.063254 | 0.063254 | 0.063254 | 0.0 | 4.15 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.08 Other | | 0.1418 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51774 ave 51774 max 51774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51774 Ave neighs/atom = 446.328 Neighbor list builds = 186 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016485 -127.83681 -127.83681 -236.94378 -55.28652 32.776509 -688.32132 -127.83681 0 1016500 -127.84767 -127.84767 -215.26841 -175.60701 -167.8701 -302.32811 -127.84767 0 1016600 -127.85023 -127.85023 15.220455 -7.1005248 34.346084 18.415806 -127.85023 0 1016700 -127.85032 -127.85032 -1.8181786 0.70765964 -2.5914394 -3.5707561 -127.85032 0 1016800 -127.85033 -127.85033 -0.26077614 0.97127096 -0.48634714 -1.2672522 -127.85033 0 1016900 -127.85033 -127.85033 0.008382714 0.073242934 -0.058956155 0.010861362 -127.85033 0 1016941 -127.85033 -127.85033 0.018943084 0.021123639 0.014065253 0.02164036 -127.85033 0 Loop time of 0.835917 on 1 procs for 456 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 = -127.836812375 -127.850327218 -127.850327218 Force two-norm initial, final = 1.46165 6.89165e-05 Force max component initial, final = 1.41635 4.45334e-05 Final line search alpha, max atom move = 1 4.45334e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58147 | 0.58147 | 0.58147 | 0.0 | 69.56 Neigh | 0.14486 | 0.14486 | 0.14486 | 0.0 | 17.33 Comm | 0.035897 | 0.035897 | 0.035897 | 0.0 | 4.29 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.07 Other | | 0.07292 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 143 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016941 -127.94267 -127.94267 -225.88638 -89.6191 54.694641 -642.73469 -127.94267 0 1017000 -127.95398 -127.95398 -1.2325325 -2.6831254 -10.97808 9.9636075 -127.95398 0 1017100 -127.95456 -127.95456 6.0251276 -5.0761335 14.986991 8.1645254 -127.95456 0 1017200 -127.95459 -127.95459 -0.26804336 1.761254 0.21410926 -2.7794934 -127.95459 0 1017300 -127.95459 -127.95459 0.21586336 0.064327757 0.51357089 0.069691436 -127.95459 0 1017400 -127.95459 -127.95459 0.012784254 0.056325012 -0.064353736 0.046381487 -127.95459 0 1017500 -127.95459 -127.95459 0.0095037403 0.010453655 0.0063830741 0.011674492 -127.95459 0 1017600 -127.95459 -127.95459 0.0031705463 -0.0014009255 0.0057707151 0.0051418494 -127.95459 0 1017700 -127.95459 -127.95459 -8.8279169e-07 9.4607128e-05 -9.1244993e-05 -6.0105105e-06 -127.95459 0 1017754 -127.95459 -127.95459 -9.7184147e-07 -7.1945502e-07 -1.1894313e-06 -1.0066381e-06 -127.95459 0 Loop time of 1.36395 on 1 procs for 813 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 = -127.942667237 -127.954593887 -127.954593887 Force two-norm initial, final = 1.37679 3.76956e-09 Force max component initial, final = 1.32171 2.44444e-09 Final line search alpha, max atom move = 1 2.44444e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 73.95 Neigh | 0.17203 | 0.17203 | 0.17203 | 0.0 | 12.61 Comm | 0.056285 | 0.056285 | 0.056285 | 0.0 | 4.13 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.06 Other | | 0.1259 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 164 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017754 -128.034 -128.034 -195.664 -127.90692 83.253635 -542.33872 -128.034 0 1017800 -128.0418 -128.0418 -13.666557 -20.338641 -50.763912 30.102882 -128.0418 0 1017900 -128.04236 -128.04236 0.36380231 0.085767781 1.0503572 -0.044718073 -128.04236 0 1018000 -128.04237 -128.04237 -0.14560283 0.076693284 0.30367342 -0.81717521 -128.04237 0 1018100 -128.04237 -128.04237 -0.63853324 -0.34099055 -1.1775524 -0.39705675 -128.04237 0 1018200 -128.04237 -128.04237 -0.0655945 -0.087604702 -0.072387459 -0.036791338 -128.04237 0 1018300 -128.04237 -128.04237 0.010103567 0.018033691 0.0054235442 0.0068534661 -128.04237 0 1018400 -128.04237 -128.04237 0.0037746933 0.0022276926 0.0052922196 0.0038041676 -128.04237 0 1018500 -128.04237 -128.04237 1.7037026e-07 4.0631043e-07 1.6763679e-07 -6.2836433e-08 -128.04237 0 1018553 -128.04237 -128.04237 2.7574772e-09 -1.2523675e-09 3.1893177e-09 6.3354814e-09 -128.04237 0 Loop time of 1.70093 on 1 procs for 799 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 = -128.033999636 -128.042368578 -128.042368578 Force two-norm initial, final = 1.18917 1.78657e-11 Force max component initial, final = 1.11463 1.30224e-11 Final line search alpha, max atom move = 1 1.30224e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2729 | 1.2729 | 1.2729 | 0.0 | 74.84 Neigh | 0.15141 | 0.15141 | 0.15141 | 0.0 | 8.90 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 6.63 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.02 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.07 Other | | 0.1623 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 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 : 1018553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018553 -128.09794 -128.09794 -139.28001 -168.9622 120.52217 -369.39999 -128.09794 0 1018600 -128.10151 -128.10151 9.3577624 14.730935 15.39004 -2.0476877 -128.10151 0 1018700 -128.1018 -128.1018 0.76858556 0.71099964 0.91081499 0.68394204 -128.1018 0 1018800 -128.1018 -128.1018 0.094500944 0.087508263 0.80511598 -0.60912141 -128.1018 0 1018900 -128.1018 -128.1018 -0.0018444719 0.00065857361 -0.0099518555 0.0037598662 -128.1018 0 1019000 -128.1018 -128.1018 0.00016991539 -0.0015789557 0.0014398843 0.00064881761 -128.1018 0 1019100 -128.1018 -128.1018 1.9233397e-06 2.6518747e-06 1.8370966e-06 1.2810477e-06 -128.1018 0 1019200 -128.1018 -128.1018 1.0569923e-07 6.0619968e-08 -6.4252556e-07 8.9900328e-07 -128.1018 0 1019284 -128.1018 -128.1018 7.3632995e-10 1.9852357e-09 1.9335291e-09 -1.709775e-09 -128.1018 0 Loop time of 2.12169 on 1 procs for 731 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 = -128.097939407 -128.10180136 -128.10180136 Force two-norm initial, final = 0.890269 1.29929e-11 Force max component initial, final = 0.758854 4.0776e-12 Final line search alpha, max atom move = 1 4.0776e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7317 | 1.7317 | 1.7317 | 0.0 | 81.62 Neigh | 0.16939 | 0.16939 | 0.16939 | 0.0 | 7.98 Comm | 0.090395 | 0.090395 | 0.090395 | 0.0 | 4.26 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.05 Other | | 0.1289 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019284 -128.12549 -128.12549 -56.510794 -174.92132 157.247 -151.85806 -128.12549 0 1019300 -128.12609 -128.12609 -30.808911 -23.997369 -25.434318 -42.995046 -128.12609 0 1019400 -128.1262 -128.1262 -1.289816 -1.5527785 -1.3990656 -0.9176038 -128.1262 0 1019500 -128.12621 -128.12621 -0.22180189 0.075283707 -0.012975289 -0.72771408 -128.12621 0 1019600 -128.12621 -128.12621 0.90750659 0.59002543 1.0762702 1.0562242 -128.12621 0 1019700 -128.12621 -128.12621 0.0031148517 0.02116628 -0.0051260654 -0.0066956594 -128.12621 0 1019800 -128.12621 -128.12621 0.0059450932 0.040880877 -0.0040675198 -0.018978078 -128.12621 0 1019841 -128.12621 -128.12621 -0.0026334695 0.012663059 -0.01214408 -0.0084193877 -128.12621 0 Loop time of 0.891437 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 = -128.125491816 -128.126214807 -128.126214807 Force two-norm initial, final = 0.580313 4.09318e-05 Force max component initial, final = 0.359231 2.60088e-05 Final line search alpha, max atom move = 1 2.60088e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69209 | 0.69209 | 0.69209 | 0.0 | 77.64 Neigh | 0.076438 | 0.076438 | 0.076438 | 0.0 | 8.57 Comm | 0.036158 | 0.036158 | 0.036158 | 0.0 | 4.06 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.09 Other | | 0.08581 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 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 : 1019841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019841 -128.11803 -128.11803 19.552512 -174.17582 180.94354 51.889809 -128.11803 0 1019900 -128.1182 -128.1182 -0.13866233 -1.7706835 1.6200716 -0.26537504 -128.1182 0 1020000 -128.1182 -128.1182 0.015408075 -0.14786445 0.20011615 -0.0060274769 -128.1182 0 1020100 -128.1182 -128.1182 -0.015101066 -0.15252928 0.10141955 0.0058065333 -128.1182 0 1020200 -128.1182 -128.1182 0.023243647 0.021502628 0.0034855889 0.044742725 -128.1182 0 1020300 -128.1182 -128.1182 0.07526658 0.064227117 0.070286062 0.091286562 -128.1182 0 1020400 -128.1182 -128.1182 0.078761783 0.089308391 0.089371751 0.057605209 -128.1182 0 1020500 -128.1182 -128.1182 0.024245285 -0.008846496 0.048118399 0.033463951 -128.1182 0 1020600 -128.1182 -128.1182 -0.0004003555 -0.0023970181 0.00036429055 0.00083166103 -128.1182 0 1020700 -128.1182 -128.1182 -7.2472638e-07 5.8882595e-07 6.3192398e-06 -9.0822449e-06 -128.1182 0 1020800 -128.1182 -128.1182 -2.0547855e-08 -4.880691e-09 -5.6261387e-08 -5.0148591e-10 -128.1182 0 Loop time of 1.86403 on 1 procs for 959 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 = -128.118034627 -128.118204172 -128.118204172 Force two-norm initial, final = 0.527308 4.93685e-10 Force max component initial, final = 0.371556 1.15503e-10 Final line search alpha, max atom move = 1 1.15503e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.603 | 1.603 | 1.603 | 0.0 | 86.00 Neigh | 0.029661 | 0.029661 | 0.029661 | 0.0 | 1.59 Comm | 0.06512 | 0.06512 | 0.06512 | 0.0 | 3.49 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.02 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.06 Other | | 0.1648 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 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 : 1020800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020800 -128.0864 -128.0864 76.790884 -157.56089 186.55095 201.38259 -128.0864 0 1020900 -128.08751 -128.08751 1.0566964 -1.5754985 1.4461372 3.2994506 -128.08751 0 1021000 -128.08752 -128.08752 0.40119965 1.398731 -0.1279191 -0.067212912 -128.08752 0 1021100 -128.08752 -128.08752 0.49046315 0.56969654 0.37973985 0.52195306 -128.08752 0 1021200 -128.08752 -128.08752 0.059170478 -0.020961461 0.18986357 0.0086093212 -128.08752 0 1021300 -128.08752 -128.08752 0.0398777 0.058276767 0.065365689 -0.0040093577 -128.08752 0 1021400 -128.08752 -128.08752 0.048020957 0.0028204357 0.032895454 0.10834698 -128.08752 0 1021500 -128.08752 -128.08752 0.0053571603 -0.0026205418 0.0066383545 0.012053668 -128.08752 0 1021600 -128.08752 -128.08752 0.00089855301 0.0032327575 0.00060904124 -0.0011461397 -128.08752 0 1021700 -128.08752 -128.08752 1.1361078e-05 -1.1538971e-05 1.2060796e-05 3.3561409e-05 -128.08752 0 1021800 -128.08752 -128.08752 7.9158713e-08 3.9612549e-07 8.0803991e-08 -2.3945334e-07 -128.08752 0 1021900 -128.08752 -128.08752 3.5922443e-08 -7.2473138e-12 4.0197369e-08 6.7577209e-08 -128.08752 0 1021970 -128.08752 -128.08752 6.2660436e-09 3.3829186e-09 1.3606066e-08 1.8091465e-09 -128.08752 0 Loop time of 2.33697 on 1 procs for 1170 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 = -128.086403662 -128.087520295 -128.087520295 Force two-norm initial, final = 0.658305 3.03631e-11 Force max component initial, final = 0.413542 2.79384e-11 Final line search alpha, max atom move = 1 2.79384e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9157 | 1.9157 | 1.9157 | 0.0 | 81.97 Neigh | 0.080847 | 0.080847 | 0.080847 | 0.0 | 3.46 Comm | 0.08604 | 0.08604 | 0.08604 | 0.0 | 3.68 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.01 Modify | 0.0015106 | 0.0015106 | 0.0015106 | 0.0 | 0.06 Other | | 0.2525 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 1021970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021970 -128.04372 -128.04372 110.51997 -128.44127 176.10521 283.89598 -128.04372 0 1022000 -128.0456 -128.0456 -5.7401476 7.482023 -13.519675 -11.182791 -128.0456 0 1022100 -128.04574 -128.04574 0.60877662 1.486489 0.90525311 -0.5654123 -128.04574 0 1022200 -128.04574 -128.04574 -0.12283389 -1.0250345 -0.07273328 0.72926615 -128.04574 0 1022300 -128.04574 -128.04574 -0.85561279 -0.34793291 -0.89445881 -1.3244467 -128.04574 0 1022400 -128.04574 -128.04574 -0.11440451 -0.1067117 -0.053662234 -0.18283959 -128.04574 0 1022500 -128.04574 -128.04574 -0.0074957224 -0.084109457 -0.073951171 0.13557346 -128.04574 0 1022600 -128.04574 -128.04574 -0.036455596 -0.01754505 -0.016722353 -0.075099386 -128.04574 0 1022700 -128.04574 -128.04574 -0.00050266934 0.0028091066 -0.0058708205 0.0015537059 -128.04574 0 1022800 -128.04574 -128.04574 6.2802128e-06 -7.2777281e-06 -6.848683e-07 2.6803235e-05 -128.04574 0 1022900 -128.04574 -128.04574 -1.7312949e-09 -2.9860936e-08 2.4797415e-08 -1.303637e-10 -128.04574 0 1022931 -128.04574 -128.04574 -8.4075009e-10 3.7249036e-10 -1.7734465e-09 -1.1212941e-09 -128.04574 0 Loop time of 1.68777 on 1 procs for 961 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 = -128.043715548 -128.045740973 -128.045740973 Force two-norm initial, final = 0.749166 1.10139e-11 Force max component initial, final = 0.58307 3.64258e-12 Final line search alpha, max atom move = 1 3.64258e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3215 | 1.3215 | 1.3215 | 0.0 | 78.30 Neigh | 0.074614 | 0.074614 | 0.074614 | 0.0 | 4.42 Comm | 0.091415 | 0.091415 | 0.091415 | 0.0 | 5.42 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.03 Modify | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.09 Other | | 0.1983 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 1022931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022931 -128.00007 -128.00007 119.23594 -104.78139 155.34503 307.14418 -128.00007 0 1023000 -128.00221 -128.00221 -8.8750616 -11.185922 0.66591498 -16.105178 -128.00221 0 1023100 -128.00229 -128.00229 -0.38123453 -0.24735447 -0.48805313 -0.40829598 -128.00229 0 1023200 -128.00229 -128.00229 0.43853283 0.42142221 0.40162373 0.49255255 -128.00229 0 1023300 -128.00229 -128.00229 -0.00094817889 -0.0050266654 -0.0069846225 0.0091667512 -128.00229 0 1023400 -128.00229 -128.00229 0.0013110413 -0.0043367022 0.0047996234 0.0034702027 -128.00229 0 1023500 -128.00229 -128.00229 8.5451172e-06 3.8316154e-05 0.00021206858 -0.00022474939 -128.00229 0 1023600 -128.00229 -128.00229 -2.0253176e-06 -3.3251084e-06 -9.2978788e-07 -1.8210565e-06 -128.00229 0 1023700 -128.00229 -128.00229 -6.6158006e-09 -6.8114649e-09 -5.4919837e-09 -7.5439531e-09 -128.00229 0 1023800 -128.00229 -128.00229 7.3809394e-09 2.5544092e-09 1.4130352e-08 5.4580573e-09 -128.00229 0 1023819 -128.00229 -128.00229 4.5498584e-10 6.9619873e-10 1.0720968e-09 -4.0333803e-10 -128.00229 0 Loop time of 1.488 on 1 procs for 888 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 = -128.000069294 -128.002287538 -128.002287538 Force two-norm initial, final = 0.754497 3.20179e-12 Force max component initial, final = 0.630955 2.20267e-12 Final line search alpha, max atom move = 1 2.20267e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 79.55 Neigh | 0.087615 | 0.087615 | 0.087615 | 0.0 | 5.89 Comm | 0.055605 | 0.055605 | 0.055605 | 0.0 | 3.74 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.07 Other | | 0.1598 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023819 -127.96147 -127.96147 102.28686 -83.617761 122.69409 267.78427 -127.96147 0 1023900 -127.9632 -127.9632 -22.68441 -24.570663 -4.207745 -39.274821 -127.9632 0 1024000 -127.96323 -127.96323 0.55997873 0.1106565 0.54341891 1.0258608 -127.96323 0 1024100 -127.96323 -127.96323 -1.1359236 -0.81796505 -0.82602403 -1.7637819 -127.96323 0 1024200 -127.96323 -127.96323 -0.0026856217 0.0057434245 0.002551689 -0.016351979 -127.96323 0 1024300 -127.96323 -127.96323 -2.1456443e-05 -8.2190881e-06 1.8950513e-05 -7.5100755e-05 -127.96323 0 1024400 -127.96323 -127.96323 -6.8836346e-08 6.7918981e-08 -1.0282481e-07 -1.7160321e-07 -127.96323 0 1024500 -127.96323 -127.96323 6.4595691e-10 6.9552851e-09 1.4050413e-08 -1.9067828e-08 -127.96323 0 1024600 -127.96323 -127.96323 -6.8865086e-09 -1.9276983e-09 -2.9319684e-09 -1.5799859e-08 -127.96323 0 1024608 -127.96323 -127.96323 1.1580118e-09 5.2015554e-09 1.3069918e-09 -3.0345117e-09 -127.96323 0 Loop time of 1.59023 on 1 procs for 789 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 = -127.961470106 -127.963230787 -127.963230787 Force two-norm initial, final = 0.643621 1.33682e-11 Force max component initial, final = 0.550229 1.06912e-11 Final line search alpha, max atom move = 1 1.06912e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2263 | 1.2263 | 1.2263 | 0.0 | 77.11 Neigh | 0.12782 | 0.12782 | 0.12782 | 0.0 | 8.04 Comm | 0.053967 | 0.053967 | 0.053967 | 0.0 | 3.39 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.08 Other | | 0.1807 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 1024608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024608 -127.93107 -127.93107 81.562898 -59.719448 91.025943 213.3822 -127.93107 0 1024700 -127.93217 -127.93217 -0.6999872 -4.8834003 2.5610691 0.22236969 -127.93217 0 1024800 -127.93219 -127.93219 0.064314213 0.24085407 0.38791498 -0.43582641 -127.93219 0 1024900 -127.93219 -127.93219 0.013622758 -0.0075341332 -0.00067105532 0.049073462 -127.93219 0 1025000 -127.93219 -127.93219 0.020074814 0.016147348 0.021638765 0.022438329 -127.93219 0 1025100 -127.93219 -127.93219 -4.154323e-05 -5.457081e-05 -5.9055834e-05 -1.1003046e-05 -127.93219 0 1025200 -127.93219 -127.93219 2.5525616e-06 2.6933335e-06 2.3214676e-06 2.6428839e-06 -127.93219 0 1025300 -127.93219 -127.93219 -4.2344922e-09 -1.7247404e-09 -5.9583522e-09 -5.020384e-09 -127.93219 0 1025327 -127.93219 -127.93219 4.166234e-10 -3.468585e-10 -6.1079627e-11 1.6578083e-09 -127.93219 0 Loop time of 1.71581 on 1 procs for 719 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 = -127.93107394 -127.932187071 -127.932187071 Force two-norm initial, final = 0.503884 5.4199e-12 Force max component initial, final = 0.438539 3.407e-12 Final line search alpha, max atom move = 1 3.407e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.263 | 1.263 | 1.263 | 0.0 | 73.61 Neigh | 0.18567 | 0.18567 | 0.18567 | 0.0 | 10.82 Comm | 0.057653 | 0.057653 | 0.057653 | 0.0 | 3.36 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.06 Other | | 0.2082 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51875 ave 51875 max 51875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51875 Ave neighs/atom = 447.198 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 : 1025327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025327 -127.91069 -127.91069 54.989258 -36.530475 57.740912 143.75734 -127.91069 0 1025400 -127.91119 -127.91119 -2.3479669 3.665098 -7.8836125 -2.8253861 -127.91119 0 1025500 -127.9112 -127.9112 1.1895948 1.6659194 1.6760194 0.22684547 -127.9112 0 1025600 -127.9112 -127.9112 0.71639785 1.1906979 0.7104092 0.24808649 -127.9112 0 1025700 -127.9112 -127.9112 -0.0022662173 0.00049383172 -0.0085936568 0.0013011731 -127.9112 0 1025763 -127.9112 -127.9112 -0.0012654153 -0.0012688894 -0.0010756028 -0.0014517538 -127.9112 0 Loop time of 0.837433 on 1 procs for 436 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 = -127.910692506 -127.911203543 -127.911203543 Force two-norm initial, final = 0.335048 5.6231e-06 Force max component initial, final = 0.295497 2.98407e-06 Final line search alpha, max atom move = 1 2.98407e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65081 | 0.65081 | 0.65081 | 0.0 | 77.71 Neigh | 0.081951 | 0.081951 | 0.081951 | 0.0 | 9.79 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 3.69 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.07 Other | | 0.07308 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 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 : 1025763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025763 -127.90117 -127.90117 24.542734 -19.390201 26.05434 66.964063 -127.90117 0 1025800 -127.90127 -127.90127 -0.044677308 1.3437139 -1.2846903 -0.19305556 -127.90127 0 1025900 -127.90128 -127.90128 -0.69925423 -0.71142352 -1.0874126 -0.29892656 -127.90128 0 1026000 -127.90128 -127.90128 0.018145916 0.016751131 0.025564447 0.01212217 -127.90128 0 1026100 -127.90128 -127.90128 0.00045635522 0.00025379426 0.00050958437 0.00060568704 -127.90128 0 1026200 -127.90128 -127.90128 2.5953616e-09 -2.1742675e-09 -4.1039551e-08 5.0999903e-08 -127.90128 0 1026300 -127.90128 -127.90128 3.9344721e-10 2.3037797e-09 2.3433888e-09 -3.4668269e-09 -127.90128 0 1026345 -127.90128 -127.90128 7.5160302e-10 1.6497509e-10 2.6652064e-09 -5.7537248e-10 -127.90128 0 Loop time of 0.965065 on 1 procs for 582 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 = -127.901166573 -127.901281284 -127.901281284 Force two-norm initial, final = 0.156757 6.44874e-12 Force max component initial, final = 0.137662 5.47928e-12 Final line search alpha, max atom move = 1 5.47928e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79608 | 0.79608 | 0.79608 | 0.0 | 82.49 Neigh | 0.021444 | 0.021444 | 0.021444 | 0.0 | 2.22 Comm | 0.033781 | 0.033781 | 0.033781 | 0.0 | 3.50 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.07 Other | | 0.1128 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 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 : 1026345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026345 -127.90279 -127.90279 -4.3781599 0.32981155 -3.8561687 -9.6081226 -127.90279 0 1026400 -127.9028 -127.9028 0.062982659 -0.021394065 0.10447297 0.10586907 -127.9028 0 1026500 -127.9028 -127.9028 0.17147262 0.093778636 0.28290405 0.13773519 -127.9028 0 1026600 -127.9028 -127.9028 0.016913544 0.00059947969 0.024229458 0.025911693 -127.9028 0 1026700 -127.9028 -127.9028 0.081152629 0.070789607 0.10605985 0.066608436 -127.9028 0 1026800 -127.9028 -127.9028 -9.51499e-05 -5.1646527e-05 -0.00015091219 -8.2890988e-05 -127.9028 0 1026900 -127.9028 -127.9028 -2.8958439e-10 1.8029366e-09 5.3746828e-11 -2.7254366e-09 -127.9028 0 1027000 -127.9028 -127.9028 -6.3354711e-09 -8.3362136e-09 -4.5286838e-09 -6.1415159e-09 -127.9028 0 1027002 -127.9028 -127.9028 1.1127238e-09 1.7932884e-09 1.1251044e-09 4.1977866e-10 -127.9028 0 Loop time of 1.03707 on 1 procs for 657 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 = -127.902794658 -127.902796701 -127.902796701 Force two-norm initial, final = 0.0217294 4.87163e-12 Force max component initial, final = 0.0197531 3.68674e-12 Final line search alpha, max atom move = 1 3.68674e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88717 | 0.88717 | 0.88717 | 0.0 | 85.55 Neigh | 0.0034201 | 0.0034201 | 0.0034201 | 0.0 | 0.33 Comm | 0.038583 | 0.038583 | 0.038583 | 0.0 | 3.72 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.09 Other | | 0.1067 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027002 -127.91546 -127.91546 -31.433083 21.554912 -32.431043 -83.423117 -127.91546 0 1027100 -127.91563 -127.91563 -0.5352751 -0.62820054 -0.19258091 -0.78504387 -127.91563 0 1027200 -127.91564 -127.91564 -0.081119469 -0.2485562 0.071277822 -0.066080025 -127.91564 0 1027300 -127.91564 -127.91564 0.0034425345 -0.0097080432 -0.0023356907 0.022371338 -127.91564 0 1027400 -127.91564 -127.91564 -0.015826217 -0.020362934 0.012785639 -0.039901355 -127.91564 0 1027454 -127.91564 -127.91564 0.0072112632 0.0045089761 0.012648857 0.0044759562 -127.91564 0 Loop time of 1.06575 on 1 procs for 452 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 = -127.915457334 -127.915635818 -127.915635818 Force two-norm initial, final = 0.193785 2.91386e-05 Force max component initial, final = 0.171506 2.60027e-05 Final line search alpha, max atom move = 1 2.60027e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81281 | 0.81281 | 0.81281 | 0.0 | 76.27 Neigh | 0.12058 | 0.12058 | 0.12058 | 0.0 | 11.31 Comm | 0.054667 | 0.054667 | 0.054667 | 0.0 | 5.13 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.05 Other | | 0.07699 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51998 ave 51998 max 51998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51998 Ave neighs/atom = 448.259 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027454 -127.93881 -127.93881 -59.578756 40.225524 -62.449955 -156.51184 -127.93881 0 1027500 -127.93939 -127.93939 3.5057059 -1.9903962 2.0617828 10.445731 -127.93939 0 1027600 -127.93943 -127.93943 -0.0027761668 -0.10203119 -0.088481498 0.18218419 -127.93943 0 1027700 -127.93943 -127.93943 -0.10529064 -0.26792366 -0.12509968 0.07715143 -127.93943 0 1027800 -127.93943 -127.93943 -0.073382281 0.043861187 -0.10546813 -0.15853991 -127.93943 0 1027900 -127.93943 -127.93943 -0.01828445 -0.12568488 0.045055017 0.025776511 -127.93943 0 1028000 -127.93943 -127.93943 -0.0042767444 -0.0043881682 -0.00059197858 -0.0078500863 -127.93943 0 1028100 -127.93943 -127.93943 -0.0017611142 0.0066128887 -0.0025803448 -0.0093158867 -127.93943 0 1028200 -127.93943 -127.93943 -5.4672725e-06 9.7012403e-05 0.00019144252 -0.00030485674 -127.93943 0 1028225 -127.93943 -127.93943 -1.6103989e-06 -1.8050487e-06 -2.1104836e-06 -9.1566453e-07 -127.93943 0 Loop time of 1.38842 on 1 procs for 771 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 = -127.938807333 -127.939427144 -127.939427144 Force two-norm initial, final = 0.364267 2.57494e-08 Force max component initial, final = 0.321743 7.72632e-09 Final line search alpha, max atom move = 1 7.72632e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0578 | 1.0578 | 1.0578 | 0.0 | 76.19 Neigh | 0.12531 | 0.12531 | 0.12531 | 0.0 | 9.03 Comm | 0.067304 | 0.067304 | 0.067304 | 0.0 | 4.85 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.06 Other | | 0.1369 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51966 ave 51966 max 51966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51966 Ave neighs/atom = 447.983 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 : 1028225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028225 -127.97176 -127.97176 -79.059308 63.067721 -89.035019 -211.21062 -127.97176 0 1028300 -127.97292 -127.97292 -1.1102178 -3.4074806 1.5110041 -1.4341769 -127.97292 0 1028400 -127.97296 -127.97296 -0.12666333 -0.28347962 -0.10988291 0.013372534 -127.97296 0 1028500 -127.97296 -127.97296 -0.1108097 -0.38814276 -0.4218377 0.47755135 -127.97296 0 1028600 -127.97296 -127.97296 -0.0010755628 0.0063142488 0.0017023803 -0.011243318 -127.97296 0 1028700 -127.97296 -127.97296 0.0023831227 0.0036598372 0.0055908855 -0.0021013545 -127.97296 0 1028800 -127.97296 -127.97296 1.3020874e-05 -8.4316386e-06 -1.5276902e-05 6.2771163e-05 -127.97296 0 1028900 -127.97296 -127.97296 1.618629e-05 2.2291393e-05 2.0052933e-05 6.2145449e-06 -127.97296 0 1029000 -127.97296 -127.97296 -2.2766662e-08 -1.0061974e-08 1.1906181e-07 -1.7729982e-07 -127.97296 0 1029099 -127.97296 -127.97296 -2.0348934e-08 -2.4017888e-08 -4.218117e-08 5.1522555e-09 -127.97296 0 Loop time of 2.13835 on 1 procs for 874 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 = -127.971763639 -127.972960703 -127.972960703 Force two-norm initial, final = 0.500099 1.00514e-10 Force max component initial, final = 0.434131 8.66895e-11 Final line search alpha, max atom move = 1 8.66895e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6704 | 1.6704 | 1.6704 | 0.0 | 78.12 Neigh | 0.15191 | 0.15191 | 0.15191 | 0.0 | 7.10 Comm | 0.11492 | 0.11492 | 0.11492 | 0.0 | 5.37 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.06 Other | | 0.1996 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52038 ave 52038 max 52038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52038 Ave neighs/atom = 448.603 Neighbor list builds = 93 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 : 1029099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029099 -128.01205 -128.01205 -96.334676 81.827617 -116.14406 -254.68758 -128.01205 0 1029100 -128.01215 -128.01215 45.854075 98.120014 25.696403 13.74581 -128.01215 0 1029200 -128.01382 -128.01382 6.5939002 4.1620284 9.4693963 6.1502759 -128.01382 0 1029300 -128.01383 -128.01383 0.065741203 -0.17564679 0.22210841 0.15076198 -128.01383 0 1029400 -128.01383 -128.01383 -0.051083055 -0.29963202 0.1244786 0.021904248 -128.01383 0 1029500 -128.01383 -128.01383 0.075139581 -0.36424622 0.075187036 0.51447793 -128.01383 0 1029600 -128.01383 -128.01383 -0.010994597 0.004109235 -0.010216843 -0.026876185 -128.01383 0 1029637 -128.01383 -128.01383 -0.0018373251 -0.0056059327 -0.0024018388 0.0024957961 -128.01383 0 Loop time of 0.915626 on 1 procs for 538 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 = -128.012053135 -128.013826708 -128.013826708 Force two-norm initial, final = 0.613033 1.81329e-05 Force max component initial, final = 0.523404 1.15169e-05 Final line search alpha, max atom move = 1 1.15169e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70381 | 0.70381 | 0.70381 | 0.0 | 76.87 Neigh | 0.086355 | 0.086355 | 0.086355 | 0.0 | 9.43 Comm | 0.037476 | 0.037476 | 0.037476 | 0.0 | 4.09 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.08 Other | | 0.08704 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52127 ave 52127 max 52127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52127 Ave neighs/atom = 449.371 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 : 1029637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029637 -128.05583 -128.05583 -106.75509 102.49075 -141.57019 -281.18584 -128.05583 0 1029700 -128.05786 -128.05786 -2.4184187 -1.7668807 -3.1087848 -2.3795906 -128.05786 0 1029800 -128.05793 -128.05793 -0.33186185 -0.090984225 -0.83211661 -0.072484705 -128.05793 0 1029900 -128.05793 -128.05793 0.083479749 0.30710443 -0.27595238 0.2192872 -128.05793 0 1030000 -128.05793 -128.05793 0.11123553 0.024764011 0.31749908 -0.0085565063 -128.05793 0 1030100 -128.05793 -128.05793 0.034461795 0.028355378 -0.044590713 0.11962072 -128.05793 0 1030200 -128.05793 -128.05793 0.0015524442 -0.0003995361 0.0012294543 0.0038274145 -128.05793 0 1030300 -128.05793 -128.05793 0.0034232852 0.0057102676 0.017762676 -0.013203088 -128.05793 0 1030400 -128.05793 -128.05793 -1.1811109e-05 6.9888607e-05 -9.6088335e-05 -9.2335989e-06 -128.05793 0 1030500 -128.05793 -128.05793 1.7467774e-07 1.5413807e-05 -1.6555708e-05 1.6659338e-06 -128.05793 0 1030551 -128.05793 -128.05793 -3.7339903e-07 -2.3631186e-07 3.0399199e-07 -1.1878772e-06 -128.05793 0 Loop time of 1.48284 on 1 procs for 914 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 = -128.055832004 -128.05792746 -128.05792746 Force two-norm initial, final = 0.694218 2.58501e-09 Force max component initial, final = 0.577739 2.44081e-09 Final line search alpha, max atom move = 1 2.44081e-09 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1845 | 1.1845 | 1.1845 | 0.0 | 79.88 Neigh | 0.097692 | 0.097692 | 0.097692 | 0.0 | 6.59 Comm | 0.054708 | 0.054708 | 0.054708 | 0.0 | 3.69 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.07 Other | | 0.1447 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52111 ave 52111 max 52111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52111 Ave neighs/atom = 449.233 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 : 1030551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030551 -128.0966 -128.0966 -94.70227 126.85444 -163.05943 -247.90181 -128.0966 0 1030600 -128.09826 -128.09826 -8.730424 -3.5588839 -13.072931 -9.5594575 -128.09826 0 1030700 -128.09835 -128.09835 -0.28091284 0.38138063 0.10472254 -1.3288417 -128.09835 0 1030800 -128.09835 -128.09835 -0.28202731 -0.22288606 -0.30162538 -0.32157049 -128.09835 0 1030900 -128.09835 -128.09835 0.00022945718 -0.0041931868 -0.11362815 0.11850971 -128.09835 0 1031000 -128.09835 -128.09835 -0.02265848 -0.037954208 -0.017281299 -0.012739932 -128.09835 0 1031100 -128.09835 -128.09835 -0.013702788 -0.0087256682 -0.023968894 -0.0084138008 -128.09835 0 1031200 -128.09835 -128.09835 -0.019932988 -0.027823051 -0.003600591 -0.028375323 -128.09835 0 1031300 -128.09835 -128.09835 0.00085785869 -7.5929458e-05 0.0010865605 0.001562945 -128.09835 0 1031400 -128.09835 -128.09835 3.7916364e-07 -7.414441e-06 -1.2769586e-06 9.8288905e-06 -128.09835 0 1031466 -128.09835 -128.09835 1.7477664e-08 -7.1577989e-09 3.5181746e-08 2.4409046e-08 -128.09835 0 Loop time of 1.48268 on 1 procs for 915 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 = -128.096595495 -128.098351574 -128.098351574 Force two-norm initial, final = 0.674964 1.59106e-10 Force max component initial, final = 0.509235 7.22671e-11 Final line search alpha, max atom move = 1 7.22671e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1856 | 1.1856 | 1.1856 | 0.0 | 79.96 Neigh | 0.089306 | 0.089306 | 0.089306 | 0.0 | 6.02 Comm | 0.056888 | 0.056888 | 0.056888 | 0.0 | 3.84 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.02 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.09 Other | | 0.1493 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52095 ave 52095 max 52095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52095 Ave neighs/atom = 449.095 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 : 1031466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031466 -128.12429 -128.12429 -62.273038 153.97982 -175.77385 -165.02508 -128.12429 0 1031500 -128.12506 -128.12506 -1.4226629 -1.1757091 -2.3734844 -0.71879502 -128.12506 0 1031600 -128.12512 -128.12512 1.1526289 0.7108654 0.52335167 2.2236695 -128.12512 0 1031700 -128.12512 -128.12512 0.054569163 0.081365361 0.0014593933 0.080882734 -128.12512 0 1031800 -128.12512 -128.12512 -0.035201261 -0.048664554 -0.037061094 -0.019878135 -128.12512 0 1031900 -128.12512 -128.12512 0.011573723 0.010605873 0.028466275 -0.0043509786 -128.12512 0 1032000 -128.12512 -128.12512 -0.00018548489 1.3778742e-05 -0.00018075331 -0.00038948011 -128.12512 0 1032100 -128.12512 -128.12512 3.1912796e-08 -1.4288751e-06 7.8389885e-07 7.4071464e-07 -128.12512 0 1032200 -128.12512 -128.12512 -2.8971483e-07 -1.794798e-07 -2.132215e-07 -4.764432e-07 -128.12512 0 1032298 -128.12512 -128.12512 -3.4132489e-09 -4.8785472e-09 -2.8552158e-09 -2.5059837e-09 -128.12512 0 Loop time of 1.32998 on 1 procs for 832 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 = -128.124286137 -128.125120263 -128.125120263 Force two-norm initial, final = 0.593679 1.3399e-11 Force max component initial, final = 0.360999 1.00154e-11 Final line search alpha, max atom move = 1 1.00154e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0564 | 1.0564 | 1.0564 | 0.0 | 79.43 Neigh | 0.092161 | 0.092161 | 0.092161 | 0.0 | 6.93 Comm | 0.050858 | 0.050858 | 0.050858 | 0.0 | 3.82 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.02 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.08 Other | | 0.1292 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52047 ave 52047 max 52047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52047 Ave neighs/atom = 448.681 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 : 1032298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032298 -128.1266 -128.1266 -3.5089591 175.2144 -176.33635 -9.4049322 -128.1266 0 1032300 -128.1267 -128.1267 -3.9832391 -2.2722833 -5.6250008 -4.0524332 -128.1267 0 1032400 -128.1267 -128.1267 -0.14868796 0.14914458 -0.39077936 -0.20442911 -128.1267 0 1032500 -128.1267 -128.1267 -0.20493986 -0.33017375 -0.20032702 -0.084318791 -128.1267 0 1032600 -128.1267 -128.1267 -0.22485777 -0.15768375 -0.21152674 -0.30536281 -128.1267 0 1032700 -128.1267 -128.1267 2.4835016e-05 -0.0007583564 0.0017789924 -0.00094613099 -128.1267 0 1032800 -128.1267 -128.1267 -1.1607438e-06 -3.1531802e-05 5.5785988e-05 -2.7736417e-05 -128.1267 0 1032900 -128.1267 -128.1267 -9.7532439e-08 -7.6629503e-07 2.3300286e-07 2.4069485e-07 -128.1267 0 1033000 -128.1267 -128.1267 4.9034317e-09 -1.5127458e-08 1.8938883e-08 1.0898869e-08 -128.1267 0 1033015 -128.1267 -128.1267 -4.8196663e-09 -7.8578491e-09 -6.4222145e-09 -1.7893523e-10 -128.1267 0 Loop time of 1.09198 on 1 procs for 717 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 = -128.126601697 -128.126702985 -128.126702985 Force two-norm initial, final = 0.51086 2.20402e-11 Force max component initial, final = 0.362108 1.61316e-11 Final line search alpha, max atom move = 1 1.61316e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92712 | 0.92712 | 0.92712 | 0.0 | 84.90 Neigh | 0.0050697 | 0.0050697 | 0.0050697 | 0.0 | 0.46 Comm | 0.037569 | 0.037569 | 0.037569 | 0.0 | 3.44 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.08 Other | | 0.1211 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52041 ave 52041 max 52041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52041 Ave neighs/atom = 448.629 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 : 1033015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033015 -128.0932 -128.0932 79.558368 185.60094 -160.96181 214.03597 -128.0932 0 1033100 -128.09444 -128.09444 1.2751731 -6.6162487 9.2018604 1.2399077 -128.09444 0 1033200 -128.09445 -128.09445 -1.5869493 -3.6130592 -2.5545976 1.406809 -128.09445 0 1033300 -128.09446 -128.09446 0.2962019 0.49004239 0.14034702 0.25821627 -128.09446 0 1033388 -128.09446 -128.09446 -0.00019433814 0.00022545719 -0.00049259548 -0.00031587613 -128.09446 0 Loop time of 0.63917 on 1 procs for 373 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 = -128.09320236 -128.094455543 -128.094455543 Force two-norm initial, final = 0.678247 7.2919e-06 Force max component initial, final = 0.439521 1.36826e-06 Final line search alpha, max atom move = 1 1.36826e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48962 | 0.48962 | 0.48962 | 0.0 | 76.60 Neigh | 0.064674 | 0.064674 | 0.064674 | 0.0 | 10.12 Comm | 0.025171 | 0.025171 | 0.025171 | 0.0 | 3.94 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.09 Other | | 0.05903 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52057 ave 52057 max 52057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52057 Ave neighs/atom = 448.767 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 : 1033388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033388 -128.02249 -128.02249 171.79332 179.35574 -130.71673 466.74097 -128.02249 0 1033400 -128.02672 -128.02672 -101.38857 -84.256256 -108.77305 -111.1364 -128.02672 0 1033500 -128.02771 -128.02771 -2.4841814 -14.645375 11.313911 -4.121081 -128.02771 0 1033600 -128.02776 -128.02776 -0.70650218 -1.9311725 -1.2491324 1.0607984 -128.02776 0 1033700 -128.02776 -128.02776 -0.081615739 -0.61538652 0.49823224 -0.12769294 -128.02776 0 1033800 -128.02776 -128.02776 0.0035297909 5.7287962e-05 0.0053605441 0.0051715407 -128.02776 0 1033900 -128.02776 -128.02776 0.00041211258 0.0011939499 0.00010269752 -6.0309633e-05 -128.02776 0 1034000 -128.02776 -128.02776 3.9003e-05 4.2490485e-05 5.2583054e-05 2.1935461e-05 -128.02776 0 1034100 -128.02776 -128.02776 5.7750798e-08 1.2699324e-07 3.1391272e-08 1.4867876e-08 -128.02776 0 1034175 -128.02776 -128.02776 -5.9142929e-09 -6.0321489e-09 -4.0557215e-09 -7.6550084e-09 -128.02776 0 Loop time of 1.2928 on 1 procs for 787 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 = -128.02248907 -128.02776224 -128.02776224 Force two-norm initial, final = 1.08844 3.58718e-11 Force max component initial, final = 0.958596 1.57203e-11 Final line search alpha, max atom move = 1 1.57203e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 77.61 Neigh | 0.10977 | 0.10977 | 0.10977 | 0.0 | 8.49 Comm | 0.0524 | 0.0524 | 0.0524 | 0.0 | 4.05 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.08 Other | | 0.126 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52073 ave 52073 max 52073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52073 Ave neighs/atom = 448.905 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034175 -127.92416 -127.92416 246.73654 149.02206 -96.210309 687.39786 -127.92416 0 1034200 -127.93381 -127.93381 16.453369 -109.85035 134.62781 24.582645 -127.93381 0 1034300 -127.93485 -127.93485 0.074463785 1.1358524 -0.93167416 0.019213166 -127.93485 0 1034400 -127.93485 -127.93485 -0.57772252 -1.3036273 -0.61619729 0.18665704 -127.93485 0 1034500 -127.93485 -127.93485 -0.064430529 0.607665 -0.59488253 -0.20607406 -127.93485 0 1034600 -127.93485 -127.93485 -0.069950445 -0.11884383 -0.050525323 -0.040482183 -127.93485 0 1034700 -127.93485 -127.93485 -5.5478467e-05 -0.00013581201 0.00025399518 -0.00028461856 -127.93485 0 1034800 -127.93485 -127.93485 3.6684298e-07 6.5897217e-07 8.8561291e-07 -4.4405615e-07 -127.93485 0 1034900 -127.93485 -127.93485 -1.0077932e-08 1.5093069e-08 -4.159721e-08 -3.7296564e-09 -127.93485 0 1034913 -127.93485 -127.93485 5.1536897e-08 1.4706942e-07 -2.4127793e-09 9.9540501e-09 -127.93485 0 Loop time of 1.18917 on 1 procs for 738 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 = -127.924162363 -127.934851243 -127.934851243 Force two-norm initial, final = 1.50014 3.0584e-10 Force max component initial, final = 1.41224 3.02301e-10 Final line search alpha, max atom move = 1 3.02301e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94293 | 0.94293 | 0.94293 | 0.0 | 79.29 Neigh | 0.081726 | 0.081726 | 0.081726 | 0.0 | 6.87 Comm | 0.047252 | 0.047252 | 0.047252 | 0.0 | 3.97 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.08 Other | | 0.1161 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52035 ave 52035 max 52035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52035 Ave neighs/atom = 448.578 Neighbor list builds = 83 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034913 -127.81342 -127.81342 291.46928 108.05353 -63.594305 829.9486 -127.81342 0 1035000 -127.82795 -127.82795 8.243766 3.0771585 11.249842 10.404298 -127.82795 0 1035100 -127.82809 -127.82809 -1.6086573 -3.7793426 -1.4734451 0.42681578 -127.82809 0 1035200 -127.8281 -127.8281 2.3713428 1.0739655 3.8806289 2.1594338 -127.8281 0 1035300 -127.8281 -127.8281 0.12471427 0.11632316 0.051267698 0.20655194 -127.8281 0 1035400 -127.8281 -127.8281 0.018577244 0.014260024 0.018717485 0.022754224 -127.8281 0 1035500 -127.8281 -127.8281 0.022854426 0.018561009 0.015631866 0.034370405 -127.8281 0 1035600 -127.8281 -127.8281 0.0017304664 0.0013217102 0.0021619996 0.0017076896 -127.8281 0 1035700 -127.8281 -127.8281 -5.4811005e-07 1.5271549e-05 1.2231558e-05 -2.9147437e-05 -127.8281 0 1035800 -127.8281 -127.8281 -3.0672455e-08 -7.2415433e-08 2.5487643e-08 -4.5089575e-08 -127.8281 0 1035900 -127.8281 -127.8281 -7.3602121e-09 -8.9067158e-09 -8.0850379e-09 -5.0888826e-09 -127.8281 0 1036000 -127.8281 -127.8281 -1.7524275e-10 9.4992935e-11 6.1049945e-10 -1.2312206e-09 -127.8281 0 1036059 -127.8281 -127.8281 -6.2017252e-10 -7.5221748e-10 -7.5927152e-10 -3.4902856e-10 -127.8281 0 Loop time of 1.84315 on 1 procs for 1146 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 = -127.813416799 -127.828100461 -127.828100461 Force two-norm initial, final = 1.77509 2.77907e-12 Force max component initial, final = 1.70593 1.56161e-12 Final line search alpha, max atom move = 1 1.56161e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4495 | 1.4495 | 1.4495 | 0.0 | 78.64 Neigh | 0.14229 | 0.14229 | 0.14229 | 0.0 | 7.72 Comm | 0.071336 | 0.071336 | 0.071336 | 0.0 | 3.87 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.02 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.08 Other | | 0.1782 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51979 ave 51979 max 51979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51979 Ave neighs/atom = 448.095 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036059 -127.70252 -127.70252 307.63341 69.766361 -37.976264 891.11012 -127.70252 0 1036100 -127.71792 -127.71792 -22.923642 34.094683 -63.704254 -39.161354 -127.71792 0 1036200 -127.71872 -127.71872 -6.363165 3.0351966 -2.4537295 -19.670962 -127.71872 0 1036300 -127.71874 -127.71874 0.568722 -0.35408547 1.3355159 0.72473556 -127.71874 0 1036400 -127.71874 -127.71874 0.094263654 -0.039793609 0.35959475 -0.037010177 -127.71874 0 1036500 -127.71874 -127.71874 0.026672869 0.03532393 0.022427651 0.022267027 -127.71874 0 1036600 -127.71874 -127.71874 0.0066380705 0.0023086872 0.010072602 0.0075329222 -127.71874 0 1036700 -127.71874 -127.71874 0.011222036 0.0094652226 0.013664413 0.010536474 -127.71874 0 1036800 -127.71874 -127.71874 -0.015906639 0.0071952245 0.035198776 -0.090113918 -127.71874 0 1036900 -127.71874 -127.71874 0.0031102584 -0.0078158266 -0.0019521494 0.019098751 -127.71874 0 1036953 -127.71874 -127.71874 -0.0016156806 -0.0036446171 -0.0023496338 0.001147209 -127.71874 0 Loop time of 1.41716 on 1 procs for 894 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 = -127.702519813 -127.71874316 -127.71874316 Force two-norm initial, final = 1.89158 9.55265e-06 Force max component initial, final = 1.83272 7.50141e-06 Final line search alpha, max atom move = 1 7.50141e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 76.66 Neigh | 0.13935 | 0.13935 | 0.13935 | 0.0 | 9.83 Comm | 0.056224 | 0.056224 | 0.056224 | 0.0 | 3.97 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.07 Other | | 0.1339 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51884 ave 51884 max 51884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51884 Ave neighs/atom = 447.276 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036953 -127.59903 -127.59903 291.63586 24.506762 -21.702394 872.10322 -127.59903 0 1037000 -127.61367 -127.61367 -59.779984 -41.44401 -45.432462 -92.46348 -127.61367 0 1037100 -127.61432 -127.61432 0.85374018 -1.1438172 -1.2754575 4.9804952 -127.61432 0 1037200 -127.61434 -127.61434 0.030043128 -0.99910726 1.2416144 -0.15237775 -127.61434 0 1037300 -127.61434 -127.61434 -0.058879468 -0.052973581 -0.070526911 -0.053137912 -127.61434 0 1037400 -127.61434 -127.61434 9.6074267e-05 0.00037399302 -0.00023892094 0.00015315072 -127.61434 0 1037500 -127.61434 -127.61434 -0.0003872957 -0.0014447327 -0.00057419867 0.00085704424 -127.61434 0 1037600 -127.61434 -127.61434 -2.2104785e-07 8.0617449e-06 -1.212892e-05 3.4040319e-06 -127.61434 0 1037700 -127.61434 -127.61434 6.4327425e-09 1.940332e-08 2.2692096e-08 -2.2797188e-08 -127.61434 0 1037786 -127.61434 -127.61434 -1.1111024e-08 -8.5178524e-09 -1.7477257e-08 -7.3379613e-09 -127.61434 0 Loop time of 1.42049 on 1 procs for 833 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 = -127.599033866 -127.614343961 -127.614343961 Force two-norm initial, final = 1.8456 4.33993e-11 Force max component initial, final = 1.79477 3.59887e-11 Final line search alpha, max atom move = 1 3.59887e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0625 | 1.0625 | 1.0625 | 0.0 | 74.80 Neigh | 0.14884 | 0.14884 | 0.14884 | 0.0 | 10.48 Comm | 0.057333 | 0.057333 | 0.057333 | 0.0 | 4.04 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.08 Other | | 0.1504 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 152 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037786 -127.50584 -127.50584 268.75854 0.012119548 -11.037591 817.30109 -127.50584 0 1037800 -127.51673 -127.51673 87.653628 126.36013 242.17031 -105.56956 -127.51673 0 1037900 -127.5191 -127.5191 2.3626095 5.9677568 2.344546 -1.2244742 -127.5191 0 1038000 -127.51912 -127.51912 1.1346282 1.1999953 1.2182788 0.98561039 -127.51912 0 1038100 -127.51912 -127.51912 0.39533319 -0.41574827 -0.10871348 1.7104613 -127.51912 0 1038200 -127.51912 -127.51912 -0.2412338 0.13673792 -0.09992549 -0.76051384 -127.51912 0 1038300 -127.51912 -127.51912 -0.064029438 -0.14203974 -0.043331362 -0.0067172139 -127.51912 0 1038400 -127.51912 -127.51912 -0.15785069 -0.028074879 -0.22036113 -0.22511607 -127.51912 0 1038500 -127.51912 -127.51912 -0.080427827 -0.08907445 -0.091492534 -0.060716497 -127.51912 0 1038600 -127.51912 -127.51912 -0.013324013 -0.039948858 -0.12069906 0.12067588 -127.51912 0 1038700 -127.51912 -127.51912 1.0480991e-05 -0.0085346792 -0.0037121587 0.012278281 -127.51912 0 1038800 -127.51912 -127.51912 -0.011587387 -0.0014689976 -0.0087516895 -0.024541474 -127.51912 0 1038900 -127.51912 -127.51912 -0.00029720458 0.0029967465 0.040741075 -0.044629435 -127.51912 0 1039000 -127.51912 -127.51912 6.1366107e-05 4.3644569e-05 -0.00022538931 0.00036584307 -127.51912 0 1039100 -127.51912 -127.51912 9.8618264e-05 0.00013542147 -8.2549355e-05 0.00024298268 -127.51912 0 1039200 -127.51912 -127.51912 2.9874089e-06 3.012865e-06 2.9726638e-06 2.9766978e-06 -127.51912 0 1039277 -127.51912 -127.51912 2.3279954e-10 -1.8971243e-09 2.1723695e-09 4.2315346e-10 -127.51912 0 Loop time of 2.23648 on 1 procs for 1491 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 = -127.505844491 -127.519124388 -127.519124388 Force two-norm initial, final = 1.72809 1.64602e-11 Force max component initial, final = 1.68306 5.47448e-12 Final line search alpha, max atom move = 1 5.47448e-12 Iterations, force evaluations = 1491 2982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7966 | 1.7966 | 1.7966 | 0.0 | 80.33 Neigh | 0.10397 | 0.10397 | 0.10397 | 0.0 | 4.65 Comm | 0.093416 | 0.093416 | 0.093416 | 0.0 | 4.18 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.02 Modify | 0.0019114 | 0.0019114 | 0.0019114 | 0.0 | 0.09 Other | | 0.24 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51796 ave 51796 max 51796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51796 Ave neighs/atom = 446.517 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 : 1039277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039277 -127.42424 -127.42424 240.71314 -13.556029 -4.265582 739.96102 -127.42424 0 1039300 -127.43388 -127.43388 9.2580836 -9.8075075 34.127826 3.4539323 -127.43388 0 1039400 -127.43501 -127.43501 0.91295435 -6.5494211 8.9729344 0.3153498 -127.43501 0 1039500 -127.43508 -127.43508 -1.0375925 0.081976662 -0.12200108 -3.0727532 -127.43508 0 1039600 -127.43508 -127.43508 -0.3042903 -0.58399474 0.21707004 -0.54594621 -127.43508 0 1039700 -127.43508 -127.43508 -0.12831878 -0.080456056 -0.17638892 -0.12811135 -127.43508 0 1039800 -127.43508 -127.43508 -0.032839341 -0.037654512 -0.080817798 0.019954286 -127.43508 0 1039900 -127.43508 -127.43508 -0.06886988 -0.0047044604 -0.049059514 -0.15284567 -127.43508 0 1040000 -127.43508 -127.43508 0.010182932 0.02564749 0.00077351911 0.0041277863 -127.43508 0 1040100 -127.43508 -127.43508 0.013917495 0.012297835 0.016887801 0.01256685 -127.43508 0 1040200 -127.43508 -127.43508 -0.011405092 -0.0044180539 -0.030209823 0.00041260124 -127.43508 0 1040300 -127.43508 -127.43508 0.011064924 0.015895678 0.0097556176 0.0075434777 -127.43508 0 1040400 -127.43508 -127.43508 -5.7365607e-05 -0.00011359838 -0.00068028683 0.00062178839 -127.43508 0 1040441 -127.43508 -127.43508 2.777259e-05 0.00040987124 -0.00035892605 3.237259e-05 -127.43508 0 Loop time of 2.18315 on 1 procs for 1164 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 = -127.42424435 -127.435077828 -127.435077828 Force two-norm initial, final = 1.56414 1.1845e-06 Force max component initial, final = 1.52473 8.45115e-07 Final line search alpha, max atom move = 1 8.45115e-07 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7526 | 1.7526 | 1.7526 | 0.0 | 80.28 Neigh | 0.149 | 0.149 | 0.149 | 0.0 | 6.83 Comm | 0.074773 | 0.074773 | 0.074773 | 0.0 | 3.42 Output | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.02 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.07 Other | | 0.2047 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51722 ave 51722 max 51722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51722 Ave neighs/atom = 445.879 Neighbor list builds = 135 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040441 -127.43828 -127.43828 -8.1999004 -1.9371437 3.018619 -25.681176 -127.43828 0 1040500 -127.4383 -127.4383 -0.0066238637 -0.062006536 0.14296473 -0.10082979 -127.4383 0 1040600 -127.4383 -127.4383 -0.022930637 -0.1481802 -0.050438814 0.1298271 -127.4383 0 1040700 -127.4383 -127.4383 -0.033923624 -0.00045561517 -0.07330674 -0.028008517 -127.4383 0 1040800 -127.4383 -127.4383 0.22351388 0.2405693 0.25970449 0.17026785 -127.4383 0 1040900 -127.4383 -127.4383 -8.0531301e-05 0.003904105 -0.011311002 0.0071653031 -127.4383 0 1041000 -127.4383 -127.4383 -1.9237701e-05 -1.4261626e-06 -1.8073605e-05 -3.8213336e-05 -127.4383 0 1041100 -127.4383 -127.4383 4.1327147e-08 1.4137156e-07 -1.8211916e-07 1.6472904e-07 -127.4383 0 1041200 -127.4383 -127.4383 2.589251e-09 -1.4461094e-08 9.8172165e-09 1.241163e-08 -127.4383 0 1041208 -127.4383 -127.4383 4.9432924e-09 5.0202036e-09 4.2966346e-09 5.513039e-09 -127.4383 0 Loop time of 1.78233 on 1 procs for 767 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 = -127.43828208 -127.438297179 -127.438297179 Force two-norm initial, final = 0.0547748 2.41943e-11 Force max component initial, final = 0.0529478 1.13664e-11 Final line search alpha, max atom move = 1 1.13664e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5234 | 1.5234 | 1.5234 | 0.0 | 85.47 Neigh | 0.01641 | 0.01641 | 0.01641 | 0.0 | 0.92 Comm | 0.04277 | 0.04277 | 0.04277 | 0.0 | 2.40 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.06 Other | | 0.1985 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041208 -127.35758 -127.35758 208.1816 -23.426343 -0.62433178 648.59549 -127.35758 0 1041300 -127.36582 -127.36582 -9.4074228 -16.666778 -3.1234011 -8.4320893 -127.36582 0 1041400 -127.36589 -127.36589 -0.40122635 -3.4884615 1.6158724 0.66891001 -127.36589 0 1041500 -127.3659 -127.3659 -0.0019389096 0.05011899 0.0019109877 -0.057846706 -127.3659 0 1041600 -127.3659 -127.3659 0.010818716 -0.38104522 0.95096913 -0.53746776 -127.3659 0 1041700 -127.3659 -127.3659 -0.019573708 -0.018356551 -0.073682898 0.033318325 -127.3659 0 1041800 -127.3659 -127.3659 -0.0012320223 -0.0086581674 0.0089364822 -0.0039743816 -127.3659 0 1041900 -127.3659 -127.3659 -0.0004350476 -0.0022105077 0.0018658339 -0.00096046902 -127.3659 0 1041923 -127.3659 -127.3659 0.00011472894 0.0002932762 0.00025178421 -0.00020087359 -127.3659 0 Loop time of 1.56477 on 1 procs for 715 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 = -127.357576959 -127.365895818 -127.365895818 Force two-norm initial, final = 1.37129 2.76102e-06 Force max component initial, final = 1.3372 6.04994e-07 Final line search alpha, max atom move = 1 6.04994e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2318 | 1.2318 | 1.2318 | 0.0 | 78.72 Neigh | 0.14406 | 0.14406 | 0.14406 | 0.0 | 9.21 Comm | 0.047961 | 0.047961 | 0.047961 | 0.0 | 3.07 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.1399 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041923 -127.29875 -127.29875 174.14733 -29.998175 1.1556171 551.28455 -127.29875 0 1042000 -127.30469 -127.30469 -20.698612 -19.081367 -8.2214788 -34.792991 -127.30469 0 1042100 -127.30482 -127.30482 -3.6469527 -4.3867296 -1.2168037 -5.3373247 -127.30482 0 1042200 -127.30483 -127.30483 -0.34190063 -0.20070439 -1.6094149 0.78441738 -127.30483 0 1042300 -127.30483 -127.30483 -0.05084603 0.72692446 -1.0919178 0.21245524 -127.30483 0 1042400 -127.30483 -127.30483 -0.01007174 -0.011858028 0.040640033 -0.058997226 -127.30483 0 1042500 -127.30483 -127.30483 -2.0303812e-05 0.0001164065 -3.8049327e-05 -0.0001392686 -127.30483 0 1042600 -127.30483 -127.30483 5.880076e-06 2.368991e-05 9.7829901e-06 -1.5832672e-05 -127.30483 0 1042700 -127.30483 -127.30483 -5.8316897e-08 -6.3152174e-08 -6.1296234e-08 -5.0502283e-08 -127.30483 0 1042726 -127.30483 -127.30483 -2.9504637e-09 -4.6728639e-09 5.6159198e-09 -9.794447e-09 -127.30483 0 Loop time of 2.21435 on 1 procs for 803 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 = -127.298747174 -127.304831602 -127.304831602 Force two-norm initial, final = 1.16652 2.58563e-11 Force max component initial, final = 1.13716 2.02035e-11 Final line search alpha, max atom move = 1 2.02035e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6078 | 1.6078 | 1.6078 | 0.0 | 72.61 Neigh | 0.21681 | 0.21681 | 0.21681 | 0.0 | 9.79 Comm | 0.13966 | 0.13966 | 0.13966 | 0.0 | 6.31 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.05 Other | | 0.2488 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51642 ave 51642 max 51642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51642 Ave neighs/atom = 445.19 Neighbor list builds = 138 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042726 -127.25037 -127.25037 141.36496 -32.554182 0.68508167 455.96399 -127.25037 0 1042800 -127.2545 -127.2545 2.3352587 8.4966298 -5.4646671 3.9738132 -127.2545 0 1042900 -127.25458 -127.25458 -0.44485797 0.39120399 -0.98684906 -0.73892883 -127.25458 0 1043000 -127.25458 -127.25458 -0.73012807 0.0057807702 -1.0113944 -1.1847706 -127.25458 0 1043100 -127.25458 -127.25458 -0.070914655 -0.60735607 -0.43919555 0.83380765 -127.25458 0 1043200 -127.25459 -127.25459 0.024952229 0.076637423 0.023851361 -0.025632097 -127.25459 0 1043300 -127.25459 -127.25459 0.067271984 0.085782443 0.070619162 0.045414346 -127.25459 0 1043400 -127.25459 -127.25459 0.010464533 0.026651392 -0.10948852 0.11423072 -127.25459 0 1043500 -127.25459 -127.25459 -0.01541136 -0.11940862 0.052889325 0.020285218 -127.25459 0 1043600 -127.25459 -127.25459 -0.015671666 -0.0091792742 -0.018336713 -0.01949901 -127.25459 0 1043700 -127.25459 -127.25459 -0.00011129352 -0.00018797915 -5.3687213e-05 -9.221421e-05 -127.25459 0 1043800 -127.25459 -127.25459 -4.1551655e-07 -3.8293229e-06 1.2158238e-05 -9.5754645e-06 -127.25459 0 1043900 -127.25459 -127.25459 5.5033694e-09 2.5141026e-08 9.298714e-09 -1.7929632e-08 -127.25459 0 1044000 -127.25459 -127.25459 2.3478289e-09 5.9847947e-09 -5.592123e-10 1.6179045e-09 -127.25459 0 1044048 -127.25459 -127.25459 -5.902534e-09 1.873241e-09 -2.9660052e-09 -1.6614838e-08 -127.25459 0 Loop time of 2.2408 on 1 procs for 1322 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 = -127.250372342 -127.254585179 -127.254585179 Force two-norm initial, final = 0.965788 3.51065e-11 Force max component initial, final = 0.940961 3.42876e-11 Final line search alpha, max atom move = 1 3.42876e-11 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7886 | 1.7886 | 1.7886 | 0.0 | 79.82 Neigh | 0.10792 | 0.10792 | 0.10792 | 0.0 | 4.82 Comm | 0.091249 | 0.091249 | 0.091249 | 0.0 | 4.07 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.02 Modify | 0.0020726 | 0.0020726 | 0.0020726 | 0.0 | 0.09 Other | | 0.2505 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51546 ave 51546 max 51546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51546 Ave neighs/atom = 444.362 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 : 1044048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044048 -127.2119 -127.2119 112.6851 -29.231929 3.125838 364.16139 -127.2119 0 1044100 -127.21447 -127.21447 12.164639 -15.043015 26.612364 24.924566 -127.21447 0 1044200 -127.21461 -127.21461 -0.69338896 0.48126447 -2.6305125 0.069081121 -127.21461 0 1044300 -127.21462 -127.21462 -0.89508397 -0.83385866 -0.94971376 -0.90167948 -127.21462 0 1044400 -127.21462 -127.21462 -0.40343678 -0.18810569 -0.57747888 -0.44472575 -127.21462 0 1044500 -127.21462 -127.21462 0.0012573888 -0.0057972587 0.0067597367 0.0028096883 -127.21462 0 1044600 -127.21462 -127.21462 0.0014358436 0.0021757931 -0.0019816065 0.0041133443 -127.21462 0 1044700 -127.21462 -127.21462 -0.00043031051 0.0018977463 -0.0022586323 -0.00093004555 -127.21462 0 1044778 -127.21462 -127.21462 -0.00034296195 -0.0018939039 0.0028372883 -0.0019722703 -127.21462 0 Loop time of 1.36424 on 1 procs for 730 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 = -127.211895236 -127.214618095 -127.214618095 Force two-norm initial, final = 0.771835 8.16037e-06 Force max component initial, final = 0.751793 5.85905e-06 Final line search alpha, max atom move = 1 5.85905e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0121 | 1.0121 | 1.0121 | 0.0 | 74.19 Neigh | 0.13509 | 0.13509 | 0.13509 | 0.0 | 9.90 Comm | 0.056334 | 0.056334 | 0.056334 | 0.0 | 4.13 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.09 Other | | 0.1592 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51542 ave 51542 max 51542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51542 Ave neighs/atom = 444.328 Neighbor list builds = 121 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 : 1044778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044778 -127.18276 -127.18276 85.687691 -21.694597 2.5270279 276.23064 -127.18276 0 1044800 -127.18414 -127.18414 -73.436604 -62.889132 -132.7711 -24.649581 -127.18414 0 1044900 -127.18433 -127.18433 0.3149192 2.1277137 3.0935614 -4.2765175 -127.18433 0 1045000 -127.18434 -127.18434 0.031262431 -0.18898955 0.11705087 0.16572598 -127.18434 0 1045100 -127.18434 -127.18434 -0.065948608 0.15397513 -0.22548066 -0.1263403 -127.18434 0 1045200 -127.18434 -127.18434 -0.22799376 -0.31353365 -0.13033039 -0.24011724 -127.18434 0 1045300 -127.18434 -127.18434 -0.00069562474 0.014376467 -0.0052787995 -0.011184541 -127.18434 0 1045400 -127.18434 -127.18434 3.2355825e-05 3.8505768e-05 7.1497042e-05 -1.2935334e-05 -127.18434 0 1045500 -127.18434 -127.18434 1.0112847e-07 5.5149491e-06 -5.4268569e-06 2.1529327e-07 -127.18434 0 1045600 -127.18434 -127.18434 3.1206957e-09 -3.2486243e-09 -6.6288965e-10 1.3273601e-08 -127.18434 0 1045693 -127.18434 -127.18434 1.2906517e-10 2.1230753e-09 -4.5010442e-09 2.7651644e-09 -127.18434 0 Loop time of 2.26291 on 1 procs for 915 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 = -127.182757165 -127.184343474 -127.184343474 Force two-norm initial, final = 0.58534 1.22631e-11 Force max component initial, final = 0.57044 9.29705e-12 Final line search alpha, max atom move = 1 9.29705e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8577 | 1.8577 | 1.8577 | 0.0 | 82.10 Neigh | 0.11093 | 0.11093 | 0.11093 | 0.0 | 4.90 Comm | 0.098954 | 0.098954 | 0.098954 | 0.0 | 4.37 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.06 Other | | 0.1935 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51448 ave 51448 max 51448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51448 Ave neighs/atom = 443.517 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 : 1045693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045693 -127.16254 -127.16254 56.666411 -18.73192 0.17585306 188.5553 -127.16254 0 1045700 -127.16303 -127.16303 -0.92988012 -3.9384695 1.5552414 -0.40641226 -127.16303 0 1045800 -127.1633 -127.1633 -0.37436622 -1.0824164 -0.58744935 0.54676706 -127.1633 0 1045900 -127.1633 -127.1633 0.016682022 0.0012298886 -0.15956217 0.20837834 -127.1633 0 1046000 -127.1633 -127.1633 0.016513352 0.056514665 -0.023538476 0.016563867 -127.1633 0 1046100 -127.1633 -127.1633 0.0071846463 -0.057613319 0.054112937 0.025054321 -127.1633 0 1046200 -127.1633 -127.1633 0.021267455 0.020203785 0.026327588 0.017270991 -127.1633 0 1046300 -127.1633 -127.1633 0.0024419858 0.0028895476 0.0039458513 0.00049055871 -127.1633 0 1046357 -127.1633 -127.1633 -0.0038773489 -0.0040679645 -0.007407472 -0.00015661022 -127.1633 0 Loop time of 2.13442 on 1 procs for 664 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.162542389 -127.16330442 -127.16330442 Force two-norm initial, final = 0.400419 1.88089e-05 Force max component initial, final = 0.389477 1.5303e-05 Final line search alpha, max atom move = 1 1.5303e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6625 | 1.6625 | 1.6625 | 0.0 | 77.89 Neigh | 0.12309 | 0.12309 | 0.12309 | 0.0 | 5.77 Comm | 0.072706 | 0.072706 | 0.072706 | 0.0 | 3.41 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.05 Other | | 0.2749 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51480 ave 51480 max 51480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51480 Ave neighs/atom = 443.793 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 : 1046357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046357 -127.15101 -127.15101 31.351028 -10.634075 -1.3742954 106.06145 -127.15101 0 1046400 -127.15124 -127.15124 -7.3238198 -1.7380057 -7.4542235 -12.77923 -127.15124 0 1046500 -127.15126 -127.15126 -0.041431467 -0.029541034 -0.059592175 -0.035161192 -127.15126 0 1046600 -127.15126 -127.15126 -0.033285567 -0.015727006 -0.023268073 -0.060861621 -127.15126 0 1046700 -127.15126 -127.15126 -0.0026946056 -0.0071030689 -0.009381635 0.0084008872 -127.15126 0 1046800 -127.15126 -127.15126 5.8074365e-05 1.8019001e-05 0.00012281303 3.339106e-05 -127.15126 0 1046900 -127.15126 -127.15126 2.0428381e-08 3.8538623e-07 -1.8684007e-07 -1.3726101e-07 -127.15126 0 1046992 -127.15126 -127.15126 -2.4971726e-08 -1.3010427e-08 -2.6667009e-08 -3.5237742e-08 -127.15126 0 Loop time of 1.09392 on 1 procs for 635 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 = -127.151009018 -127.151258542 -127.151258542 Force two-norm initial, final = 0.225403 1.05371e-10 Force max component initial, final = 0.219115 7.27986e-11 Final line search alpha, max atom move = 1 7.27986e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91057 | 0.91057 | 0.91057 | 0.0 | 83.24 Neigh | 0.041821 | 0.041821 | 0.041821 | 0.0 | 3.82 Comm | 0.039796 | 0.039796 | 0.039796 | 0.0 | 3.64 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.08 Other | | 0.1006 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51480 ave 51480 max 51480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51480 Ave neighs/atom = 443.793 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 : 1046992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046992 -127.14793 -127.14793 10.104859 0.76140261 -0.95740654 30.510582 -127.14793 0 1047000 -127.14794 -127.14794 -0.049613881 1.7073609 2.7525498 -4.6087523 -127.14794 0 1047100 -127.14795 -127.14795 0.035514895 0.25522663 -0.48216389 0.33348195 -127.14795 0 1047200 -127.14795 -127.14795 -0.027632245 -0.010753204 -0.025375327 -0.046768204 -127.14795 0 1047300 -127.14795 -127.14795 0.0053698915 0.0027420964 0.0094403436 0.0039272346 -127.14795 0 1047400 -127.14795 -127.14795 -6.753477e-07 -2.4572437e-06 3.7529028e-07 5.5910325e-08 -127.14795 0 1047500 -127.14795 -127.14795 5.2960237e-09 -7.8070867e-09 8.9532404e-09 1.4741917e-08 -127.14795 0 1047509 -127.14795 -127.14795 -2.1665788e-09 1.7214129e-09 5.4051981e-09 -1.3626347e-08 -127.14795 0 Loop time of 0.79199 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.147930609 -127.147950535 -127.147950535 Force two-norm initial, final = 0.0644632 4.43384e-11 Force max component initial, final = 0.0630385 2.81537e-11 Final line search alpha, max atom move = 1 2.81537e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65996 | 0.65996 | 0.65996 | 0.0 | 83.33 Neigh | 0.01509 | 0.01509 | 0.01509 | 0.0 | 1.91 Comm | 0.031929 | 0.031929 | 0.031929 | 0.0 | 4.03 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.03 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.11 Other | | 0.08391 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1047509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047509 -127.15323 -127.15323 -14.397804 4.0613929 -0.23149098 -47.023315 -127.15323 0 1047600 -127.15328 -127.15328 -0.87316309 0.55148938 -0.18201104 -2.9889676 -127.15328 0 1047700 -127.15328 -127.15328 -0.17125195 0.18689372 -0.97171111 0.27106155 -127.15328 0 1047800 -127.15328 -127.15328 0.0018701637 -0.052740842 0.012946686 0.045404647 -127.15328 0 1047900 -127.15328 -127.15328 0.0066440238 -0.016260381 -0.00029014355 0.036482595 -127.15328 0 1047929 -127.15328 -127.15328 -0.0084927378 -0.007265688 -0.0088305789 -0.0093819466 -127.15328 0 Loop time of 1.18882 on 1 procs for 420 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 = -127.153227625 -127.153276827 -127.153276827 Force two-norm initial, final = 0.0997015 4.15356e-05 Force max component initial, final = 0.0971586 1.93848e-05 Final line search alpha, max atom move = 1 1.93848e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0532 | 1.0532 | 1.0532 | 0.0 | 88.60 Neigh | 0.015159 | 0.015159 | 0.015159 | 0.0 | 1.28 Comm | 0.023894 | 0.023894 | 0.023894 | 0.0 | 2.01 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.05 Other | | 0.09579 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1047929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047929 -127.16698 -127.16698 -37.440756 10.481732 -2.2030035 -120.601 -127.16698 0 1048000 -127.16731 -127.16731 0.48793014 6.3507486 0.95422433 -5.8411825 -127.16731 0 1048100 -127.16732 -127.16732 0.018617524 0.25956203 -0.48137493 0.27766547 -127.16732 0 1048200 -127.16732 -127.16732 -0.17804524 0.19857093 -0.47661827 -0.25608837 -127.16732 0 1048300 -127.16732 -127.16732 -0.0028975322 -0.017288524 0.0017665259 0.0068294015 -127.16732 0 1048400 -127.16732 -127.16732 -0.016290663 -0.022896797 -0.021785741 -0.0041894518 -127.16732 0 1048494 -127.16732 -127.16732 -0.00058546739 -0.00040571302 -7.2999038e-05 -0.0012776901 -127.16732 0 Loop time of 1.66434 on 1 procs for 565 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 = -127.166982598 -127.167318419 -127.167318419 Force two-norm initial, final = 0.25589 2.95181e-06 Force max component initial, final = 0.249172 2.63981e-06 Final line search alpha, max atom move = 1 2.63981e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.21 | 1.21 | 1.21 | 0.0 | 72.70 Neigh | 0.20562 | 0.20562 | 0.20562 | 0.0 | 12.35 Comm | 0.07839 | 0.07839 | 0.07839 | 0.0 | 4.71 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.05 Other | | 0.1693 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1048494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048494 -127.18952 -127.18952 -58.836389 16.64336 0.32793895 -193.48047 -127.18952 0 1048500 -127.19011 -127.19011 -8.1599628 -4.5357832 -20.920154 0.97604925 -127.19011 0 1048600 -127.19039 -127.19039 -6.6161903 -11.444002 -4.2988284 -4.1057402 -127.19039 0 1048700 -127.1904 -127.1904 -0.013910209 -0.068942131 0.22081613 -0.19360463 -127.1904 0 1048800 -127.1904 -127.1904 0.14150498 -0.13566569 0.18358563 0.37659499 -127.1904 0 1048900 -127.1904 -127.1904 -0.017562444 0.0018751047 0.0031431695 -0.057705607 -127.1904 0 1049000 -127.1904 -127.1904 0.00011788235 -0.0063132967 -0.0078384804 0.014505424 -127.1904 0 1049056 -127.1904 -127.1904 -0.0026486732 -0.00057695932 -0.0045819601 -0.0027871003 -127.1904 0 Loop time of 1.66234 on 1 procs for 562 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.18951821 -127.190396671 -127.190396671 Force two-norm initial, final = 0.410398 1.16295e-05 Force max component initial, final = 0.399702 9.4641e-06 Final line search alpha, max atom move = 1 9.4641e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2079 | 1.2079 | 1.2079 | 0.0 | 72.66 Neigh | 0.22675 | 0.22675 | 0.22675 | 0.0 | 13.64 Comm | 0.068649 | 0.068649 | 0.068649 | 0.0 | 4.13 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.06 Other | | 0.1579 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51467 ave 51467 max 51467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51467 Ave neighs/atom = 443.681 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 : 1049056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049056 -127.22112 -127.22112 -84.678286 19.689464 -4.5119237 -269.2124 -127.22112 0 1049100 -127.22275 -127.22275 -10.066842 11.407549 -20.522979 -21.085097 -127.22275 0 1049200 -127.22282 -127.22282 -12.977334 -13.521852 -10.071464 -15.338687 -127.22282 0 1049300 -127.22283 -127.22283 0.0091443932 -0.50457451 0.96376947 -0.43176177 -127.22283 0 1049400 -127.22283 -127.22283 -0.015465021 -0.021771513 0.0086513963 -0.033274946 -127.22283 0 1049500 -127.22283 -127.22283 -0.0018689553 -0.0021475953 0.0025490072 -0.0060082778 -127.22283 0 1049600 -127.22283 -127.22283 -0.0018948726 0.00039949941 -0.0037347997 -0.0023493175 -127.22283 0 1049700 -127.22283 -127.22283 -0.00042887756 -0.00056178354 -0.0005639262 -0.00016092295 -127.22283 0 1049800 -127.22283 -127.22283 1.6659151e-06 1.1235776e-05 -6.7943792e-06 5.563485e-07 -127.22283 0 1049863 -127.22283 -127.22283 -5.8779518e-10 8.4182608e-10 3.5531282e-11 -2.6407429e-09 -127.22283 0 Loop time of 1.95995 on 1 procs for 807 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 = -127.221122877 -127.222829582 -127.222829582 Force two-norm initial, final = 0.570253 1.09235e-11 Force max component initial, final = 0.556053 5.45435e-12 Final line search alpha, max atom move = 1 5.45435e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4702 | 1.4702 | 1.4702 | 0.0 | 75.01 Neigh | 0.14751 | 0.14751 | 0.14751 | 0.0 | 7.53 Comm | 0.099184 | 0.099184 | 0.099184 | 0.0 | 5.06 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.02 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.07 Other | | 0.2414 | | | 12.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51555 ave 51555 max 51555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51555 Ave neighs/atom = 444.44 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049863 -127.26226 -127.26226 -105.65182 25.038105 -2.33975 -339.65382 -127.26226 0 1049900 -127.26484 -127.26484 -5.8358337 -48.55184 10.057082 20.987256 -127.26484 0 1050000 -127.26504 -127.26504 -0.075914741 0.22335708 -0.63334405 0.18224275 -127.26504 0 1050100 -127.26505 -127.26505 0.44711474 0.50471581 0.052881163 0.78374726 -127.26505 0 1050200 -127.26505 -127.26505 -0.13035906 -0.16348221 -0.083661419 -0.14393354 -127.26505 0 1050300 -127.26505 -127.26505 0.0062308352 0.039451114 -0.032802982 0.012044374 -127.26505 0 1050400 -127.26505 -127.26505 0.032445515 0.024216716 0.0096891715 0.063430658 -127.26505 0 1050500 -127.26505 -127.26505 0.014691725 -0.027725471 0.039909482 0.031891165 -127.26505 0 1050600 -127.26505 -127.26505 0.00035368222 0.012326613 -0.00050711065 -0.010758455 -127.26505 0 1050700 -127.26505 -127.26505 -0.00063854633 -0.0011347982 -0.00087247108 9.1630254e-05 -127.26505 0 1050800 -127.26505 -127.26505 -2.906018e-07 -2.6753296e-07 -4.1960817e-07 -1.8466426e-07 -127.26505 0 1050900 -127.26505 -127.26505 2.8552816e-10 1.2154475e-09 -1.0775305e-09 7.1866746e-10 -127.26505 0 1050922 -127.26505 -127.26505 3.9719115e-09 1.4568844e-09 7.5264028e-09 2.9324474e-09 -127.26505 0 Loop time of 2.00477 on 1 procs for 1059 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 = -127.262262861 -127.2650499 -127.2650499 Force two-norm initial, final = 0.719536 1.70125e-11 Force max component initial, final = 0.701366 1.55371e-11 Final line search alpha, max atom move = 1 1.55371e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5776 | 1.5776 | 1.5776 | 0.0 | 78.69 Neigh | 0.12811 | 0.12811 | 0.12811 | 0.0 | 6.39 Comm | 0.076863 | 0.076863 | 0.076863 | 0.0 | 3.83 Output | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 0.09 Modify | 0.0025291 | 0.0025291 | 0.0025291 | 0.0 | 0.13 Other | | 0.2179 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51613 ave 51613 max 51613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51613 Ave neighs/atom = 444.94 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 : 1050922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050922 -127.3135 -127.3135 -128.86407 25.208055 -0.82357396 -410.97668 -127.3135 0 1051000 -127.31757 -127.31757 -0.29231349 3.5208648 0.18051887 -4.5783242 -127.31757 0 1051100 -127.31766 -127.31766 0.05010747 0.061277396 0.38100362 -0.29195861 -127.31766 0 1051200 -127.31766 -127.31766 -0.012337375 0.22493649 -0.68138513 0.41943651 -127.31766 0 1051300 -127.31766 -127.31766 0.27039733 -1.5664265 0.59652896 1.7810895 -127.31766 0 1051400 -127.31766 -127.31766 -0.020830825 -0.011423024 -0.017856173 -0.033213277 -127.31766 0 1051500 -127.31766 -127.31766 -0.00052764783 -0.00084270777 0.0016846319 -0.0024248676 -127.31766 0 1051600 -127.31766 -127.31766 1.8882165e-06 0.00015113044 -0.00025116865 0.00010570286 -127.31766 0 1051700 -127.31766 -127.31766 7.27154e-09 7.486456e-08 -5.6532567e-08 3.4826268e-09 -127.31766 0 1051754 -127.31766 -127.31766 -1.5296355e-09 -2.5769329e-09 -9.1561454e-10 -1.0963591e-09 -127.31766 0 Loop time of 1.87081 on 1 procs for 832 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 = -127.313495155 -127.317659035 -127.317659035 Force two-norm initial, final = 0.869887 9.29145e-12 Force max component initial, final = 0.848369 5.31719e-12 Final line search alpha, max atom move = 1 5.31719e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.478 | 1.478 | 1.478 | 0.0 | 79.00 Neigh | 0.12404 | 0.12404 | 0.12404 | 0.0 | 6.63 Comm | 0.077664 | 0.077664 | 0.077664 | 0.0 | 4.15 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.05 Other | | 0.1899 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051754 -127.37541 -127.37541 -151.70775 24.717401 -0.27588742 -479.56477 -127.37541 0 1051800 -127.38079 -127.38079 0.2441827 24.109178 -3.1487206 -20.227909 -127.38079 0 1051900 -127.38116 -127.38116 -0.55023716 0.15857753 -3.1858179 1.3765289 -127.38116 0 1052000 -127.38122 -127.38122 -0.25875168 -0.35705304 -0.10193614 -0.31726587 -127.38122 0 1052100 -127.38122 -127.38122 -0.017981218 -0.21338361 0.25448092 -0.095040966 -127.38122 0 1052200 -127.38122 -127.38122 -0.0075000749 -0.0077003198 -0.0065406542 -0.0082592506 -127.38122 0 1052300 -127.38122 -127.38122 -0.00092115386 -0.0072294386 0.010850035 -0.0063840583 -127.38122 0 1052400 -127.38122 -127.38122 -0.00017675025 -0.00010131113 -0.00014427944 -0.00028466019 -127.38122 0 1052500 -127.38122 -127.38122 -3.4622218e-05 -9.5395887e-05 -9.7134267e-05 8.8663498e-05 -127.38122 0 1052600 -127.38122 -127.38122 1.0831396e-08 1.1253203e-08 1.0432408e-08 1.0808576e-08 -127.38122 0 1052633 -127.38122 -127.38122 -2.0274144e-08 3.5340461e-09 -3.760319e-08 -2.6753289e-08 -127.38122 0 Loop time of 1.42211 on 1 procs for 879 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 = -127.375409032 -127.381218919 -127.381218919 Force two-norm initial, final = 1.01463 9.56651e-11 Force max component initial, final = 0.989563 7.7561e-11 Final line search alpha, max atom move = 1 7.7561e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0646 | 1.0646 | 1.0646 | 0.0 | 74.86 Neigh | 0.16758 | 0.16758 | 0.16758 | 0.0 | 11.78 Comm | 0.052747 | 0.052747 | 0.052747 | 0.0 | 3.71 Output | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.10 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.06 Other | | 0.1349 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052633 -127.44846 -127.44846 -175.80803 18.35076 0.42792945 -546.20278 -127.44846 0 1052700 -127.45594 -127.45594 -4.7803955 11.09251 -7.6927312 -17.740965 -127.45594 0 1052800 -127.45617 -127.45617 0.56562412 0.36009864 -0.099309108 1.4360828 -127.45617 0 1052900 -127.45617 -127.45617 -0.0073044309 -0.22176038 0.12595653 0.073890558 -127.45617 0 1053000 -127.45617 -127.45617 0.019832364 0.035017703 0.025595128 -0.0011157381 -127.45617 0 1053100 -127.45617 -127.45617 -0.10609794 -0.11318589 -0.15861994 -0.046488005 -127.45617 0 1053200 -127.45617 -127.45617 -0.10623239 -0.13063012 -0.21628559 0.028218555 -127.45617 0 1053300 -127.45617 -127.45617 0.0063701512 0.024330731 -0.00012096778 -0.0050993094 -127.45617 0 1053400 -127.45617 -127.45617 0.0047488794 0.0035107177 0.0052301388 0.0055057819 -127.45617 0 1053500 -127.45617 -127.45617 -0.00055840539 -0.0025365629 8.061408e-05 0.00078073265 -127.45617 0 1053600 -127.45617 -127.45617 0.00055078476 8.5068438e-05 0.0009021718 0.00066511405 -127.45617 0 1053700 -127.45617 -127.45617 -1.6120688e-05 -0.00065697524 0.00038219463 0.00022641854 -127.45617 0 1053800 -127.45617 -127.45617 -2.4621737e-08 -2.9315212e-07 1.1302568e-07 1.0626123e-07 -127.45617 0 1053854 -127.45617 -127.45617 3.2787286e-10 4.3334375e-09 -4.75656e-09 1.4067411e-09 -127.45617 0 Loop time of 1.80675 on 1 procs for 1221 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.448461804 -127.456171334 -127.456171334 Force two-norm initial, final = 1.15481 5.34079e-11 Force max component initial, final = 1.12655 1.30259e-11 Final line search alpha, max atom move = 1 1.30259e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4496 | 1.4496 | 1.4496 | 0.0 | 80.23 Neigh | 0.11459 | 0.11459 | 0.11459 | 0.0 | 6.34 Comm | 0.066796 | 0.066796 | 0.066796 | 0.0 | 3.70 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.02 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.07 Other | | 0.1741 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 445.897 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053854 -127.53285 -127.53285 -198.92666 8.660981 3.482412 -608.92338 -127.53285 0 1053900 -127.54204 -127.54204 -52.20047 -50.605374 11.555478 -117.55151 -127.54204 0 1054000 -127.5426 -127.5426 0.80849486 2.5507628 -0.16544514 0.040166923 -127.5426 0 1054100 -127.54261 -127.54261 0.097920431 0.43970058 0.056549135 -0.20248843 -127.54261 0 1054200 -127.54262 -127.54262 -0.57973237 -0.5868267 -0.53865529 -0.61371512 -127.54262 0 1054300 -127.54262 -127.54262 -0.0096701489 0.0052532644 -0.011273682 -0.022990029 -127.54262 0 1054362 -127.54262 -127.54262 -0.00077751834 -0.0011159086 7.929691e-05 -0.0012959433 -127.54262 0 Loop time of 0.885715 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.532854599 -127.542616071 -127.542616071 Force two-norm initial, final = 1.28674 1.59658e-05 Force max component initial, final = 1.25525 3.30312e-06 Final line search alpha, max atom move = 1 3.30312e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61486 | 0.61486 | 0.61486 | 0.0 | 69.42 Neigh | 0.15775 | 0.15775 | 0.15775 | 0.0 | 17.81 Comm | 0.036578 | 0.036578 | 0.036578 | 0.0 | 4.13 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.07 Other | | 0.07569 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 446.103 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054362 -127.628 -127.628 -217.37229 -5.6099132 8.8382458 -655.34521 -127.628 0 1054400 -127.6387 -127.6387 9.297745 -7.2775954 22.851564 12.319267 -127.6387 0 1054500 -127.63949 -127.63949 1.5345322 2.0129151 1.9140286 0.67665292 -127.63949 0 1054600 -127.63966 -127.63966 2.0242232 4.8376801 1.2532672 -0.018277597 -127.63966 0 1054700 -127.63966 -127.63966 0.56037557 1.1317091 0.25698488 0.29243273 -127.63966 0 1054800 -127.63966 -127.63966 -0.0008769957 -0.0029996432 -0.0034343244 0.0038029805 -127.63966 0 1054898 -127.63966 -127.63966 -8.3735256e-05 -2.4095242e-05 -0.00024466141 1.7550885e-05 -127.63966 0 Loop time of 0.951414 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.628003299 -127.639659378 -127.639659378 Force two-norm initial, final = 1.38536 5.08345e-07 Force max component initial, final = 1.35016 5.03777e-07 Final line search alpha, max atom move = 1 5.03777e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65127 | 0.65127 | 0.65127 | 0.0 | 68.45 Neigh | 0.18028 | 0.18028 | 0.18028 | 0.0 | 18.95 Comm | 0.039384 | 0.039384 | 0.039384 | 0.0 | 4.14 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.07973 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51756 ave 51756 max 51756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51756 Ave neighs/atom = 446.172 Neighbor list builds = 182 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054898 -127.73176 -127.73176 -231.19997 -26.839064 17.86103 -684.62186 -127.73176 0 1054900 -127.73238 -127.73238 -82.063545 -115.48556 -121.43014 -9.2749277 -127.73238 0 1055000 -127.74459 -127.74459 20.943281 25.982864 36.795738 0.051239781 -127.74459 0 1055100 -127.7448 -127.7448 -0.42222752 -0.00058462521 -0.54074035 -0.72535758 -127.7448 0 1055200 -127.7448 -127.7448 0.16511447 0.15739086 0.29404922 0.043903333 -127.7448 0 1055300 -127.7448 -127.7448 -0.015199733 -0.03011417 -0.023741439 0.008256409 -127.7448 0 1055400 -127.7448 -127.7448 -0.07434925 -0.057525135 -0.15488569 -0.010636925 -127.7448 0 1055500 -127.7448 -127.7448 0.004749415 0.071779789 0.019125388 -0.076656933 -127.7448 0 1055600 -127.7448 -127.7448 -0.026026097 -0.035758981 -0.021173416 -0.021145895 -127.7448 0 1055700 -127.7448 -127.7448 0.00018109153 -0.0017479575 1.9586552e-05 0.0022716455 -127.7448 0 1055800 -127.7448 -127.7448 -0.00029018058 1.4976819e-05 -0.0001346494 -0.00075086915 -127.7448 0 1055879 -127.7448 -127.7448 -2.5140492e-05 0.00011527771 1.2611403e-05 -0.00020331059 -127.7448 0 Loop time of 1.55512 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.731764474 -127.744798656 -127.744798656 Force two-norm initial, final = 1.44893 5.1668e-07 Force max component initial, final = 1.4096 4.18636e-07 Final line search alpha, max atom move = 1 4.18636e-07 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2094 | 1.2094 | 1.2094 | 0.0 | 77.77 Neigh | 0.13542 | 0.13542 | 0.13542 | 0.0 | 8.71 Comm | 0.059926 | 0.059926 | 0.059926 | 0.0 | 3.85 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.07 Other | | 0.149 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 137 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 : 1055879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055879 -127.83967 -127.83967 -236.93612 -55.358146 28.92244 -684.37266 -127.83967 0 1055900 -127.85083 -127.85083 -7.4308662 9.8085676 12.850333 -44.951499 -127.85083 0 1056000 -127.85284 -127.85284 6.6710617 7.7393808 -0.61159929 12.885404 -127.85284 0 1056100 -127.85291 -127.85291 -0.82966956 -0.046483431 -0.28599833 -2.1565269 -127.85291 0 1056200 -127.85291 -127.85291 -0.73137627 -0.84409403 -0.59455494 -0.75547985 -127.85291 0 1056300 -127.85291 -127.85291 -0.29584653 -0.46523974 -0.19564365 -0.22665619 -127.85291 0 1056400 -127.85291 -127.85291 0.03696124 0.16467684 -0.024621614 -0.029171504 -127.85291 0 1056500 -127.85291 -127.85291 -0.07280811 0.010847956 -0.14966343 -0.079608857 -127.85291 0 1056600 -127.85291 -127.85291 0.30277869 0.48351961 0.23922208 0.18559437 -127.85291 0 1056700 -127.85291 -127.85291 0.0007402015 -0.0006419353 0.0025797945 0.00028274534 -127.85291 0 1056800 -127.85291 -127.85291 5.7829404e-05 0.00024059858 -1.6900323e-05 -5.021004e-05 -127.85291 0 1056900 -127.85291 -127.85291 2.6826785e-05 9.7775862e-06 0.00011880443 -4.8101661e-05 -127.85291 0 1057000 -127.85291 -127.85291 3.5079883e-08 9.8423907e-07 -4.4729569e-07 -4.3170373e-07 -127.85291 0 1057100 -127.85291 -127.85291 1.5993421e-09 4.8017474e-09 4.7358654e-10 -4.7730745e-10 -127.85291 0 1057133 -127.85291 -127.85291 -3.3225477e-10 -3.467657e-10 -7.3974319e-09 6.7474332e-09 -127.85291 0 Loop time of 1.93236 on 1 procs for 1254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.839673677 -127.852913108 -127.852913108 Force two-norm initial, final = 1.4528 2.08006e-11 Force max component initial, final = 1.40819 1.52121e-11 Final line search alpha, max atom move = 1 1.52121e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5172 | 1.5172 | 1.5172 | 0.0 | 78.51 Neigh | 0.15444 | 0.15444 | 0.15444 | 0.0 | 7.99 Comm | 0.07361 | 0.07361 | 0.07361 | 0.0 | 3.81 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.03 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.07 Other | | 0.1853 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 154 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057133 -127.9437 -127.9437 -222.05968 -88.929176 54.339675 -631.58953 -127.9437 0 1057200 -127.95491 -127.95491 5.7513441 1.1483142 5.4665207 10.639197 -127.95491 0 1057300 -127.95524 -127.95524 2.9280103 2.2435524 5.9087661 0.63171239 -127.95524 0 1057400 -127.95526 -127.95526 0.25147831 -0.3539001 1.1159199 -0.0075848449 -127.95526 0 1057500 -127.95526 -127.95526 -0.23206516 -0.21492144 -0.36306681 -0.11820722 -127.95526 0 1057600 -127.95526 -127.95526 -0.00052919671 -0.0051496463 0.0038536194 -0.00029156325 -127.95526 0 1057700 -127.95526 -127.95526 -2.3912184e-06 -4.7000208e-06 -5.9413065e-06 3.4676719e-06 -127.95526 0 1057800 -127.95526 -127.95526 -1.8443436e-06 -1.3544357e-06 -2.5635638e-06 -1.6150312e-06 -127.95526 0 1057900 -127.95526 -127.95526 -9.061341e-10 1.0296864e-08 -3.0077386e-09 -1.0007528e-08 -127.95526 0 1057926 -127.95526 -127.95526 4.9319684e-09 3.793076e-09 3.3336682e-09 7.6691611e-09 -127.95526 0 Loop time of 1.28361 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.943701318 -127.95525794 -127.95525794 Force two-norm initial, final = 1.35327 2.81494e-11 Force max component initial, final = 1.29878 1.57725e-11 Final line search alpha, max atom move = 1 1.57725e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95599 | 0.95599 | 0.95599 | 0.0 | 74.48 Neigh | 0.15879 | 0.15879 | 0.15879 | 0.0 | 12.37 Comm | 0.050919 | 0.050919 | 0.050919 | 0.0 | 3.97 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.07 Other | | 0.1168 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51855 ave 51855 max 51855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51855 Ave neighs/atom = 447.026 Neighbor list builds = 162 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057926 -128.03227 -128.03227 -190.41144 -126.6769 81.584049 -526.14149 -128.03227 0 1058000 -128.03989 -128.03989 -18.016186 -29.119613 11.874841 -36.803787 -128.03989 0 1058100 -128.04008 -128.04008 3.2789914 4.7151909 3.3997439 1.7220395 -128.04008 0 1058200 -128.0401 -128.0401 -0.037554336 0.16817684 0.21591245 -0.4967523 -128.0401 0 1058300 -128.0401 -128.0401 -0.0076815798 -0.021998867 -0.0033781528 0.0023322806 -128.0401 0 1058400 -128.0401 -128.0401 -0.01549278 -0.010964464 -0.022877974 -0.012635902 -128.0401 0 1058500 -128.0401 -128.0401 -0.00021774618 -0.00030657832 -0.0001284328 -0.00021822742 -128.0401 0 1058600 -128.0401 -128.0401 -2.4207604e-05 -3.8705606e-05 2.766074e-05 -6.1577945e-05 -128.0401 0 1058666 -128.0401 -128.0401 1.3298547e-07 -2.2031262e-07 4.717888e-07 1.4748023e-07 -128.0401 0 Loop time of 1.23824 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.032269401 -128.04009998 -128.04009998 Force two-norm initial, final = 1.15507 6.31381e-09 Force max component initial, final = 1.08133 1.18342e-09 Final line search alpha, max atom move = 1 1.18342e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91462 | 0.91462 | 0.91462 | 0.0 | 73.86 Neigh | 0.16167 | 0.16167 | 0.16167 | 0.0 | 13.06 Comm | 0.048428 | 0.048428 | 0.048428 | 0.0 | 3.91 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.07 Other | | 0.1125 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51855 ave 51855 max 51855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51855 Ave neighs/atom = 447.026 Neighbor list builds = 158 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058666 -128.09243 -128.09243 -132.66045 -166.45236 118.6826 -350.21158 -128.09243 0 1058700 -128.09558 -128.09558 1.4736082 7.0862834 -4.2993788 1.63392 -128.09558 0 1058800 -128.09585 -128.09585 -0.28366301 -0.89451438 -0.24943428 0.29295962 -128.09585 0 1058900 -128.09585 -128.09585 -0.10916219 -0.077586187 -0.11754849 -0.1323519 -128.09585 0 1059000 -128.09585 -128.09585 -0.0048190784 -0.020221149 0.13045207 -0.12468815 -128.09585 0 1059100 -128.09585 -128.09585 0.0039256566 0.0066032464 0.0046603096 0.0005134139 -128.09585 0 1059200 -128.09585 -128.09585 0.00031973797 0.00045291511 -0.00012798836 0.00063428715 -128.09585 0 1059300 -128.09585 -128.09585 -1.3114176e-05 -2.2985869e-05 -7.4946971e-05 5.8590311e-05 -128.09585 0 1059400 -128.09585 -128.09585 -5.8475727e-10 6.2828183e-10 -5.3819874e-11 -2.3287338e-09 -128.09585 0 1059453 -128.09585 -128.09585 1.3332291e-09 1.260768e-09 9.8040467e-10 1.7585145e-09 -128.09585 0 Loop time of 1.22246 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.092426576 -128.095854085 -128.095854085 Force two-norm initial, final = 0.851464 1.21064e-11 Force max component initial, final = 0.719445 3.61283e-12 Final line search alpha, max atom move = 1 3.61283e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94484 | 0.94484 | 0.94484 | 0.0 | 77.29 Neigh | 0.11731 | 0.11731 | 0.11731 | 0.0 | 9.60 Comm | 0.046476 | 0.046476 | 0.046476 | 0.0 | 3.80 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.08 Other | | 0.1127 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51893 ave 51893 max 51893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51893 Ave neighs/atom = 447.353 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059453 -128.116 -128.116 -48.240121 -171.11229 155.26331 -128.87138 -128.116 0 1059500 -128.11652 -128.11652 -8.7048801 2.0040513 -22.132894 -5.9857976 -128.11652 0 1059600 -128.11654 -128.11654 0.92323175 0.13795266 2.5767551 0.054987531 -128.11654 0 1059700 -128.11654 -128.11654 -0.37688687 -0.31118277 -0.77506899 -0.044408835 -128.11654 0 1059800 -128.11654 -128.11654 -0.13324294 0.2772226 -0.17572635 -0.50122508 -128.11654 0 1059900 -128.11654 -128.11654 0.20352471 0.33380223 0.098780093 0.1779918 -128.11654 0 1059996 -128.11654 -128.11654 0.0027370031 0.014544678 -0.0015569102 -0.0047767583 -128.11654 0 Loop time of 0.815298 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.116002056 -128.116540672 -128.116540672 Force two-norm initial, final = 0.547409 4.2294e-05 Force max component initial, final = 0.351419 2.98749e-05 Final line search alpha, max atom move = 1 2.98749e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66181 | 0.66181 | 0.66181 | 0.0 | 81.17 Neigh | 0.042592 | 0.042592 | 0.042592 | 0.0 | 5.22 Comm | 0.029911 | 0.029911 | 0.029911 | 0.0 | 3.67 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.08 Other | | 0.08022 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 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 : 1059996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059996 -128.10524 -128.10524 26.831982 -169.58052 177.47276 72.603703 -128.10524 0 1060000 -128.10534 -128.10534 -30.892812 -53.599401 -16.492256 -22.58678 -128.10534 0 1060100 -128.10547 -128.10547 -0.064804724 -0.063548353 -0.048984956 -0.081880862 -128.10547 0 1060200 -128.10547 -128.10547 0.067136173 0.19376286 -0.090621383 0.098267045 -128.10547 0 1060300 -128.10547 -128.10547 0.0012330123 0.0021409323 -0.00018956874 0.0017476732 -128.10547 0 1060400 -128.10547 -128.10547 -2.7556487e-06 3.8665742e-05 -4.7926378e-05 9.9369061e-07 -128.10547 0 1060500 -128.10547 -128.10547 5.1285415e-09 -6.7761466e-09 4.2650823e-09 1.7896689e-08 -128.10547 0 1060510 -128.10547 -128.10547 3.6662366e-09 1.1248294e-08 -7.0083799e-09 6.7587954e-09 -128.10547 0 Loop time of 0.788645 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.105236626 -128.105468239 -128.105468239 Force two-norm initial, final = 0.527007 3.10767e-11 Force max component initial, final = 0.364446 2.31062e-11 Final line search alpha, max atom move = 1 2.31062e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64049 | 0.64049 | 0.64049 | 0.0 | 81.21 Neigh | 0.038923 | 0.038923 | 0.038923 | 0.0 | 4.94 Comm | 0.029364 | 0.029364 | 0.029364 | 0.0 | 3.72 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.08 Other | | 0.07907 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060510 -128.07146 -128.07146 81.961748 -152.97004 181.82553 217.02975 -128.07146 0 1060600 -128.07272 -128.07272 -5.0290382 1.8311506 -6.0036913 -10.914574 -128.07272 0 1060700 -128.07273 -128.07273 0.46864508 0.0049022054 0.0036755333 1.3973575 -128.07273 0 1060800 -128.07273 -128.07273 -0.086651 -0.26785918 -0.029142506 0.037048683 -128.07273 0 1060900 -128.07273 -128.07273 0.20793928 0.09707747 0.31079141 0.21594897 -128.07273 0 1061000 -128.07273 -128.07273 0.0027437266 0.0037860147 0.00090086545 0.0035442995 -128.07273 0 1061100 -128.07273 -128.07273 -0.0011347044 -0.0012325625 -0.0008922188 -0.001279332 -128.07273 0 1061167 -128.07273 -128.07273 9.0775396e-06 7.7559038e-06 4.5134297e-06 1.4963285e-05 -128.07273 0 Loop time of 0.990605 on 1 procs for 657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.071458599 -128.072730469 -128.072730469 Force two-norm initial, final = 0.670359 4.24032e-08 Force max component initial, final = 0.4457 3.07277e-08 Final line search alpha, max atom move = 1 3.07277e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79333 | 0.79333 | 0.79333 | 0.0 | 80.09 Neigh | 0.064577 | 0.064577 | 0.064577 | 0.0 | 6.52 Comm | 0.036673 | 0.036673 | 0.036673 | 0.0 | 3.70 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.08 Other | | 0.09504 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1061167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061167 -128.02771 -128.02771 114.97935 -123.92694 172.78774 296.07727 -128.02771 0 1061200 -128.02967 -128.02967 2.316046 3.7250377 -0.097585848 3.3206862 -128.02967 0 1061300 -128.02986 -128.02986 0.63026006 3.2967889 -1.1270353 -0.27897348 -128.02986 0 1061400 -128.02986 -128.02986 -0.20914312 0.21470306 -0.36149743 -0.48063499 -128.02986 0 1061500 -128.02986 -128.02986 -0.27117117 -0.55849824 0.42025158 -0.67526686 -128.02986 0 1061600 -128.02986 -128.02986 -0.10444316 -0.16333246 -0.064052493 -0.085944518 -128.02986 0 1061700 -128.02986 -128.02986 -3.3558008e-05 0.00010085053 -0.00012471239 -7.6812162e-05 -128.02986 0 1061737 -128.02986 -128.02986 0.0019760549 0.0022833151 0.0021916014 0.0014532483 -128.02986 0 Loop time of 0.89216 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.027707819 -128.029863424 -128.029863424 Force two-norm initial, final = 0.763492 7.21885e-06 Force max component initial, final = 0.608133 4.69183e-06 Final line search alpha, max atom move = 1 4.69183e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67864 | 0.67864 | 0.67864 | 0.0 | 76.07 Neigh | 0.096988 | 0.096988 | 0.096988 | 0.0 | 10.87 Comm | 0.034286 | 0.034286 | 0.034286 | 0.0 | 3.84 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.06 Other | | 0.08153 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1061737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061737 -127.98362 -127.98362 119.60192 -102.68501 149.03719 312.45357 -127.98362 0 1061800 -127.98584 -127.98584 -3.0195174 -7.4496108 1.5203358 -3.1292772 -127.98584 0 1061900 -127.98591 -127.98591 -0.33600001 0.014891626 -1.3239427 0.30105108 -127.98591 0 1062000 -127.98591 -127.98591 -0.032575337 -0.64585547 0.79553901 -0.24740955 -127.98591 0 1062100 -127.98591 -127.98591 0.023763202 -0.11274801 0.039351313 0.14468631 -127.98591 0 1062200 -127.98591 -127.98591 -0.00096204806 -0.00097662147 -0.00035080968 -0.001558713 -127.98591 0 1062300 -127.98591 -127.98591 -2.1237342e-05 -0.0001006619 -4.9452231e-05 8.6402104e-05 -127.98591 0 1062400 -127.98591 -127.98591 -1.108811e-06 2.2096851e-08 -1.1235601e-06 -2.2249696e-06 -127.98591 0 1062495 -127.98591 -127.98591 4.2570733e-08 5.131358e-08 4.4711047e-08 3.1687572e-08 -127.98591 0 Loop time of 1.13657 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.983615511 -127.985909151 -127.985909151 Force two-norm initial, final = 0.757681 1.55177e-10 Force max component initial, final = 0.641914 1.05461e-10 Final line search alpha, max atom move = 1 1.05461e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90314 | 0.90314 | 0.90314 | 0.0 | 79.46 Neigh | 0.081361 | 0.081361 | 0.081361 | 0.0 | 7.16 Comm | 0.04271 | 0.04271 | 0.04271 | 0.0 | 3.76 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.06 Other | | 0.1085 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1062495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062495 -127.94495 -127.94495 101.13411 -81.494564 116.18132 268.71558 -127.94495 0 1062500 -127.9459 -127.9459 -319.78897 -495.8154 -195.10735 -268.44416 -127.9459 0 1062600 -127.9467 -127.9467 -1.0076798 -0.4182625 -0.34639543 -2.2583815 -127.9467 0 1062700 -127.94672 -127.94672 -0.63094413 -0.53798231 -0.28203573 -1.0728143 -127.94672 0 1062800 -127.94672 -127.94672 -0.10614529 -0.2180936 -0.20539599 0.10505372 -127.94672 0 1062900 -127.94672 -127.94672 0.0026535111 -0.0032682415 0.0057900644 0.0054387105 -127.94672 0 1063000 -127.94672 -127.94672 0.0019656702 0.0013052985 0.002109601 0.0024821112 -127.94672 0 1063100 -127.94672 -127.94672 0.00074916323 0.0007757674 0.0006945474 0.00077717489 -127.94672 0 1063200 -127.94672 -127.94672 -1.2367413e-06 -1.8970535e-05 8.4628573e-06 6.7974539e-06 -127.94672 0 1063270 -127.94672 -127.94672 -4.4322257e-07 -7.1229771e-06 6.5927583e-06 -7.9944894e-07 -127.94672 0 Loop time of 1.22637 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 = -127.944945125 -127.946719852 -127.946719852 Force two-norm initial, final = 0.639263 2.03478e-08 Force max component initial, final = 0.55219 1.46417e-08 Final line search alpha, max atom move = 1 1.46417e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9789 | 0.9789 | 0.9789 | 0.0 | 79.82 Neigh | 0.077781 | 0.077781 | 0.077781 | 0.0 | 6.34 Comm | 0.04681 | 0.04681 | 0.04681 | 0.0 | 3.82 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.08 Other | | 0.1217 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1063270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063270 -127.91457 -127.91457 79.969818 -58.375726 85.637741 212.64744 -127.91457 0 1063300 -127.91558 -127.91558 -2.9849214 -4.2099418 -4.635874 -0.1089482 -127.91558 0 1063400 -127.91568 -127.91568 -0.047705165 0.25415617 0.003396728 -0.40066839 -127.91568 0 1063500 -127.91568 -127.91568 -0.28651354 -0.14493119 -0.5828874 -0.13172202 -127.91568 0 1063600 -127.91568 -127.91568 0.09351663 0.062801495 -0.071071164 0.28881956 -127.91568 0 1063700 -127.91568 -127.91568 -0.0051488355 -0.0048473871 -0.040269792 0.029670673 -127.91568 0 1063800 -127.91568 -127.91568 -0.0002010909 0.0011414766 0.0015359925 -0.0032807418 -127.91568 0 1063871 -127.91568 -127.91568 0.00015969023 0.00025065491 -2.5797986e-05 0.00025421377 -127.91568 0 Loop time of 0.903508 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.91457117 -127.91568491 -127.91568491 Force two-norm initial, final = 0.497972 8.46614e-07 Force max component initial, final = 0.437065 5.22484e-07 Final line search alpha, max atom move = 1 5.22484e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72594 | 0.72594 | 0.72594 | 0.0 | 80.35 Neigh | 0.055292 | 0.055292 | 0.055292 | 0.0 | 6.12 Comm | 0.033933 | 0.033933 | 0.033933 | 0.0 | 3.76 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.07 Other | | 0.08753 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1063871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063871 -127.89431 -127.89431 56.185156 -35.012603 57.498355 146.06972 -127.89431 0 1063900 -127.89477 -127.89477 -14.765086 -14.099494 -22.845462 -7.3503014 -127.89477 0 1064000 -127.89482 -127.89482 2.4397601 5.741393 3.5144046 -1.9365173 -127.89482 0 1064100 -127.89482 -127.89482 0.20250752 -0.16865379 0.53343988 0.24273647 -127.89482 0 1064200 -127.89483 -127.89483 -0.48070492 -0.89816322 -0.03788504 -0.50606652 -127.89483 0 1064300 -127.89483 -127.89483 0.014908587 -0.014738342 0.04509116 0.014372944 -127.89483 0 1064400 -127.89483 -127.89483 0.011941112 0.036441491 0.0076069548 -0.0082251114 -127.89483 0 1064500 -127.89483 -127.89483 0.00079534999 0.00046793187 0.00048647637 0.0014316417 -127.89483 0 1064600 -127.89483 -127.89483 -6.6917405e-06 -6.5064457e-06 -6.6881464e-06 -6.8806293e-06 -127.89483 0 1064700 -127.89483 -127.89483 1.1663053e-09 -6.9288383e-09 7.7937566e-09 2.6339977e-09 -127.89483 0 1064704 -127.89483 -127.89483 2.7228506e-09 -3.286768e-09 -6.1177399e-10 1.2067094e-08 -127.89483 0 Loop time of 1.26442 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.894312031 -127.894826619 -127.894826619 Force two-norm initial, final = 0.338429 4.18393e-11 Force max component initial, final = 0.300275 2.48059e-11 Final line search alpha, max atom move = 1 2.48059e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0107 | 1.0107 | 1.0107 | 0.0 | 79.94 Neigh | 0.082159 | 0.082159 | 0.082159 | 0.0 | 6.50 Comm | 0.04742 | 0.04742 | 0.04742 | 0.0 | 3.75 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.08 Other | | 0.1228 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1064704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064704 -127.88495 -127.88495 24.161676 -18.784428 24.789813 66.479642 -127.88495 0 1064800 -127.88506 -127.88506 -0.97043301 0.044804509 -0.88485161 -2.0712519 -127.88506 0 1064900 -127.88506 -127.88506 -0.19444838 -0.20474817 -0.35893512 -0.019661857 -127.88506 0 1065000 -127.88506 -127.88506 -0.20924759 -0.27328133 -0.41889735 0.064435922 -127.88506 0 1065100 -127.88506 -127.88506 0.0024709499 -0.0069517924 0.0055281285 0.0088365135 -127.88506 0 1065132 -127.88506 -127.88506 0.00053558231 0.0013416371 -0.0041783944 0.0044435042 -127.88506 0 Loop time of 0.658648 on 1 procs for 428 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.884948571 -127.885060971 -127.885060971 Force two-norm initial, final = 0.154632 2.20894e-05 Force max component initial, final = 0.136678 9.1355e-06 Final line search alpha, max atom move = 1 9.1355e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52212 | 0.52212 | 0.52212 | 0.0 | 79.27 Neigh | 0.047639 | 0.047639 | 0.047639 | 0.0 | 7.23 Comm | 0.024741 | 0.024741 | 0.024741 | 0.0 | 3.76 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.08 Other | | 0.06353 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1065132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065132 -127.88669 -127.88669 -4.6889236 0.53846943 -4.0859961 -10.519244 -127.88669 0 1065200 -127.88669 -127.88669 -0.039010768 -0.071542226 -0.038686382 -0.006803697 -127.88669 0 1065300 -127.88669 -127.88669 -0.052821301 -0.10234408 -0.016468561 -0.039651265 -127.88669 0 1065400 -127.88669 -127.88669 -0.0004538301 -0.00097936346 -0.00069564486 0.00031351803 -127.88669 0 1065453 -127.88669 -127.88669 0.0008936678 0.0014427998 0.00077667889 0.00046152469 -127.88669 0 Loop time of 0.47046 on 1 procs for 321 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.886686666 -127.886689147 -127.886689147 Force two-norm initial, final = 0.023716 3.51109e-06 Force max component initial, final = 0.0216281 2.96644e-06 Final line search alpha, max atom move = 1 2.96644e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39999 | 0.39999 | 0.39999 | 0.0 | 85.02 Neigh | 0.0033867 | 0.0033867 | 0.0033867 | 0.0 | 0.72 Comm | 0.016908 | 0.016908 | 0.016908 | 0.0 | 3.59 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.08 Other | | 0.0497 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065453 -127.89947 -127.89947 -33.228419 19.540412 -32.365896 -86.859773 -127.89947 0 1065500 -127.89964 -127.89964 0.96901448 3.1864151 0.4981234 -0.77749505 -127.89964 0 1065600 -127.89965 -127.89965 -0.13879239 0.34216754 -0.70934651 -0.049198207 -127.89965 0 1065700 -127.89965 -127.89965 0.045204453 0.021316603 0.082470921 0.031825834 -127.89965 0 1065800 -127.89965 -127.89965 0.0039811538 0.042539477 -0.063639608 0.033043592 -127.89965 0 1065900 -127.89965 -127.89965 5.7707356e-05 1.104248e-05 7.3149208e-05 8.893038e-05 -127.89965 0 1066000 -127.89965 -127.89965 1.8584737e-07 3.1090523e-07 1.9622721e-07 5.0409665e-08 -127.89965 0 1066100 -127.89965 -127.89965 -2.5127096e-08 8.8768286e-08 -1.856137e-07 2.1464126e-08 -127.89965 0 1066187 -127.89965 -127.89965 8.2824833e-10 1.3622056e-09 1.2682424e-09 -1.4570297e-10 -127.89965 0 Loop time of 1.11911 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.899468247 -127.899654677 -127.899654677 Force two-norm initial, final = 0.199303 5.9874e-12 Force max component initial, final = 0.178586 2.80048e-12 Final line search alpha, max atom move = 1 2.80048e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90872 | 0.90872 | 0.90872 | 0.0 | 81.20 Neigh | 0.057018 | 0.057018 | 0.057018 | 0.0 | 5.09 Comm | 0.040763 | 0.040763 | 0.040763 | 0.0 | 3.64 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.1116 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066187 -127.92292 -127.92292 -57.329829 43.588126 -59.934038 -155.64358 -127.92292 0 1066200 -127.92342 -127.92342 3.3034396 6.5337288 -21.49735 24.87394 -127.92342 0 1066300 -127.92353 -127.92353 -2.9162752 -8.6959838 4.7976848 -4.8505267 -127.92353 0 1066400 -127.92354 -127.92354 -0.23874919 -1.0034828 -1.5571747 1.84441 -127.92354 0 1066500 -127.92354 -127.92354 -0.33933468 0.11714829 -0.69140093 -0.4437514 -127.92354 0 1066600 -127.92354 -127.92354 -0.014653837 -0.0090095605 -0.026076458 -0.0088754937 -127.92354 0 1066700 -127.92354 -127.92354 -0.0022583475 0.0040502684 -0.0017445206 -0.0090807902 -127.92354 0 1066800 -127.92354 -127.92354 -0.00010665431 -0.00028394 0.00040215447 -0.00043817739 -127.92354 0 1066900 -127.92354 -127.92354 2.4495025e-06 -0.00010013373 -8.2422993e-05 0.00018990523 -127.92354 0 1067000 -127.92354 -127.92354 9.2860297e-08 1.0740143e-07 6.2378145e-08 1.0880132e-07 -127.92354 0 1067061 -127.92354 -127.92354 -3.3074021e-08 -1.5392731e-08 -3.6215137e-08 -4.7614194e-08 -127.92354 0 Loop time of 1.3693 on 1 procs for 874 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.922918727 -127.923543124 -127.923543124 Force two-norm initial, final = 0.362681 1.27287e-10 Force max component initial, final = 0.319984 9.78912e-11 Final line search alpha, max atom move = 1 9.78912e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0611 | 1.0611 | 1.0611 | 0.0 | 77.49 Neigh | 0.12231 | 0.12231 | 0.12231 | 0.0 | 8.93 Comm | 0.053142 | 0.053142 | 0.053142 | 0.0 | 3.88 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.07 Other | | 0.1315 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 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 : 1067061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067061 -127.95604 -127.95604 -79.446573 61.723361 -86.274784 -213.7883 -127.95604 0 1067100 -127.95716 -127.95716 -16.723634 29.183 -21.866422 -57.487481 -127.95716 0 1067200 -127.95725 -127.95725 1.0022893 3.0291816 2.4455389 -2.4678524 -127.95725 0 1067300 -127.95726 -127.95726 0.26550258 -0.70923528 -0.039727016 1.5454701 -127.95726 0 1067400 -127.95726 -127.95726 0.21920105 -0.38763979 0.94687517 0.098367764 -127.95726 0 1067500 -127.95726 -127.95726 -0.080276759 0.005742366 -0.061177775 -0.18539487 -127.95726 0 1067600 -127.95726 -127.95726 -0.010302941 -0.10185544 -0.01500794 0.085954554 -127.95726 0 1067700 -127.95726 -127.95726 0.014407211 0.021791582 0.0099904583 0.011439593 -127.95726 0 1067800 -127.95726 -127.95726 -0.00051108494 -0.00116313 0.00033890056 -0.00070902539 -127.95726 0 1067900 -127.95726 -127.95726 -7.0954059e-08 1.3185279e-08 -3.952911e-07 1.6924365e-07 -127.95726 0 1068000 -127.95726 -127.95726 3.6273704e-08 3.183442e-08 2.9996466e-08 4.6990227e-08 -127.95726 0 1068100 -127.95726 -127.95726 2.0596209e-08 2.8943485e-08 -2.4637355e-09 3.5308878e-08 -127.95726 0 1068121 -127.95726 -127.95726 -4.2500521e-09 1.0696646e-09 -2.9892371e-09 -1.0830584e-08 -127.95726 0 Loop time of 1.62131 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.956037514 -127.957257374 -127.957257374 Force two-norm initial, final = 0.502227 2.3232e-11 Force max component initial, final = 0.439466 2.22642e-11 Final line search alpha, max atom move = 1 2.22642e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.287 | 1.287 | 1.287 | 0.0 | 79.38 Neigh | 0.11216 | 0.11216 | 0.11216 | 0.0 | 6.92 Comm | 0.062183 | 0.062183 | 0.062183 | 0.0 | 3.84 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.02 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.08 Other | | 0.1584 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52037 ave 52037 max 52037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52037 Ave neighs/atom = 448.595 Neighbor list builds = 107 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068121 -127.99664 -127.99664 -97.043198 79.821218 -112.49033 -258.46049 -127.99664 0 1068200 -127.9984 -127.9984 2.2274969 0.24059106 2.5987981 3.8431015 -127.9984 0 1068300 -127.99846 -127.99846 0.31193864 -1.0001687 0.92848087 1.0075037 -127.99846 0 1068400 -127.99846 -127.99846 -0.7596606 -0.61016349 0.04191161 -1.7107299 -127.99846 0 1068500 -127.99846 -127.99846 0.2205585 0.14232114 0.20561025 0.31374412 -127.99846 0 1068600 -127.99846 -127.99846 0.056324808 0.025937339 0.051547174 0.091489911 -127.99846 0 1068700 -127.99846 -127.99846 0.00046066605 -0.00093070982 0.0014051409 0.00090756709 -127.99846 0 1068800 -127.99846 -127.99846 0.0019540769 -0.0020565651 0.0039200663 0.0039987295 -127.99846 0 1068900 -127.99846 -127.99846 -9.326313e-09 5.9888419e-07 4.5855681e-07 -1.0854199e-06 -127.99846 0 1068998 -127.99846 -127.99846 -3.0423436e-09 -6.7564194e-09 -3.612408e-09 1.2417964e-09 -127.99846 0 Loop time of 1.37425 on 1 procs for 877 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.996642544 -127.998459285 -127.998459285 Force two-norm initial, final = 0.61608 1.75552e-11 Force max component initial, final = 0.531201 1.38816e-11 Final line search alpha, max atom move = 1 1.38816e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 78.32 Neigh | 0.10916 | 0.10916 | 0.10916 | 0.0 | 7.94 Comm | 0.053449 | 0.053449 | 0.053449 | 0.0 | 3.89 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.07 Other | | 0.1341 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52087 ave 52087 max 52087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52087 Ave neighs/atom = 449.026 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 : 1068998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068998 -128.04102 -128.04102 -108.09809 99.691801 -137.15127 -286.8348 -128.04102 0 1069000 -128.04117 -128.04117 -33.15336 -49.259213 -40.281022 -9.919846 -128.04117 0 1069100 -128.04318 -128.04318 -2.5819323 13.656713 -18.39164 -3.0108698 -128.04318 0 1069200 -128.04319 -128.04319 -0.11668815 -0.10556625 -0.11126143 -0.13323677 -128.04319 0 1069300 -128.04319 -128.04319 -0.015037827 -0.029731155 -0.049472765 0.034090438 -128.04319 0 1069400 -128.04319 -128.04319 -0.17262594 -0.2951423 -0.16793236 -0.054803162 -128.04319 0 1069500 -128.04319 -128.04319 0.012644617 0.040049739 -0.10595953 0.10384364 -128.04319 0 1069600 -128.04319 -128.04319 0.062654728 0.10033547 -0.10251396 0.19014268 -128.04319 0 1069700 -128.04319 -128.04319 0.027894097 -0.0075709733 0.060003991 0.031249272 -128.04319 0 1069800 -128.04319 -128.04319 -0.0016183139 -0.0015034382 -0.002697776 -0.00065372747 -128.04319 0 1069832 -128.04319 -128.04319 -0.0036740039 -0.0018134055 -0.0052162871 -0.003992319 -128.04319 0 Loop time of 1.26441 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 = -128.041021168 -128.043192505 -128.043192505 Force two-norm initial, final = 0.699055 1.40677e-05 Force max component initial, final = 0.589391 1.07171e-05 Final line search alpha, max atom move = 1 1.07171e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 80.34 Neigh | 0.074603 | 0.074603 | 0.074603 | 0.0 | 5.90 Comm | 0.048098 | 0.048098 | 0.048098 | 0.0 | 3.80 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.08 Other | | 0.1247 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 449.155 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 : 1069832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069832 -128.08291 -128.08291 -96.666284 124.27059 -157.87261 -256.39682 -128.08291 0 1069900 -128.08474 -128.08474 -22.692703 -39.205931 -8.2257914 -20.646388 -128.08474 0 1070000 -128.08477 -128.08477 1.1024375 4.2926315 -0.76608562 -0.21923348 -128.08477 0 1070100 -128.08477 -128.08477 -0.17404643 0.12047393 -0.40511885 -0.23749438 -128.08477 0 1070200 -128.08477 -128.08477 -0.09994809 -0.16440219 -0.28768486 0.15224278 -128.08477 0 1070300 -128.08477 -128.08477 -0.023078568 -0.039849658 -0.039483402 0.010097357 -128.08477 0 1070400 -128.08477 -128.08477 -0.087929227 -0.074368543 -0.11577531 -0.073643831 -128.08477 0 1070500 -128.08477 -128.08477 -0.018222332 -0.030136783 -0.026707222 0.0021770104 -128.08477 0 1070600 -128.08477 -128.08477 -0.015083396 0.065902241 -0.07197651 -0.039175918 -128.08477 0 1070700 -128.08477 -128.08477 -2.1165413e-05 -1.0857371e-06 6.8940905e-05 -0.00013135141 -128.08477 0 1070800 -128.08477 -128.08477 -2.0257967e-06 -1.467256e-05 -9.3146468e-06 1.7909817e-05 -128.08477 0 1070900 -128.08477 -128.08477 -2.3829665e-07 -6.1688265e-07 -4.6374507e-07 3.6573776e-07 -128.08477 0 1070970 -128.08477 -128.08477 9.8040816e-11 1.84066e-09 -4.0525154e-09 2.5059778e-09 -128.08477 0 Loop time of 1.7499 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.082908668 -128.084774535 -128.084774535 Force two-norm initial, final = 0.681909 1.90797e-11 Force max component initial, final = 0.526723 8.3248e-12 Final line search alpha, max atom move = 1 8.3248e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3969 | 1.3969 | 1.3969 | 0.0 | 79.83 Neigh | 0.11413 | 0.11413 | 0.11413 | 0.0 | 6.52 Comm | 0.065129 | 0.065129 | 0.065129 | 0.0 | 3.72 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.02 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.07 Other | | 0.1721 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 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 : 1070970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070970 -128.11245 -128.11245 -66.833513 148.12005 -171.01129 -177.6093 -128.11245 0 1071000 -128.11331 -128.11331 -8.3516842 -11.708185 -12.307868 -1.0389995 -128.11331 0 1071100 -128.11339 -128.11339 0.93477463 2.166519 4.7569125 -4.1191077 -128.11339 0 1071200 -128.11339 -128.11339 -0.26548397 0.13432438 -0.63898301 -0.29179327 -128.11339 0 1071300 -128.11339 -128.11339 -0.014607165 -0.057621786 -0.075814636 0.089614928 -128.11339 0 1071400 -128.11339 -128.11339 0.020861598 0.013280759 0.025218169 0.024085865 -128.11339 0 1071500 -128.11339 -128.11339 0.020888225 0.067906261 0.026745423 -0.031987009 -128.11339 0 1071600 -128.11339 -128.11339 0.028839841 0.032375658 0.042428568 0.011715297 -128.11339 0 1071700 -128.11339 -128.11339 0.0044109373 0.016975966 -0.010595061 0.0068519072 -128.11339 0 1071800 -128.11339 -128.11339 6.2040927e-07 1.5084877e-06 -1.5841314e-06 1.9368715e-06 -128.11339 0 1071900 -128.11339 -128.11339 2.2798589e-09 9.2046687e-08 6.4840033e-08 -1.5004714e-07 -128.11339 0 1071904 -128.11339 -128.11339 -4.3299352e-09 -2.1754787e-08 -1.4318969e-08 2.308395e-08 -128.11339 0 Loop time of 1.37365 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.11244726 -128.11339328 -128.11339328 Force two-norm initial, final = 0.597802 7.29091e-11 Force max component initial, final = 0.364793 4.74143e-11 Final line search alpha, max atom move = 1 4.74143e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 81.56 Neigh | 0.06704 | 0.06704 | 0.06704 | 0.0 | 4.88 Comm | 0.049826 | 0.049826 | 0.049826 | 0.0 | 3.63 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.07 Other | | 0.1351 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52030 ave 52030 max 52030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52030 Ave neighs/atom = 448.534 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071904 -128.11742 -128.11742 -9.4125551 169.86919 -171.77016 -26.336696 -128.11742 0 1072000 -128.11754 -128.11754 0.47571707 0.0088535757 0.40580667 1.012491 -128.11754 0 1072100 -128.11754 -128.11754 -0.068167671 -0.061062884 -0.03516395 -0.10827618 -128.11754 0 1072200 -128.11754 -128.11754 0.02307705 0.05283033 0.081626154 -0.065225333 -128.11754 0 1072300 -128.11754 -128.11754 0.00047770006 0.008527372 -0.0041520842 -0.0029421876 -128.11754 0 1072400 -128.11754 -128.11754 0.00010740437 0.00011682831 0.00011943879 8.5946021e-05 -128.11754 0 1072500 -128.11754 -128.11754 -1.7508446e-07 -2.5322307e-07 -1.1696241e-07 -1.550679e-07 -128.11754 0 1072600 -128.11754 -128.11754 -2.4810999e-08 4.5652879e-08 -9.4578986e-08 -2.5506889e-08 -128.11754 0 1072700 -128.11754 -128.11754 9.8237211e-09 -5.5885791e-09 2.2180439e-08 1.2879303e-08 -128.11754 0 1072754 -128.11754 -128.11754 -1.7569554e-09 -1.6334614e-09 -1.3850966e-09 -2.2523082e-09 -128.11754 0 Loop time of 1.18989 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.117424122 -128.117536761 -128.117536761 Force two-norm initial, final = 0.499238 7.23408e-12 Force max component initial, final = 0.352751 4.62543e-12 Final line search alpha, max atom move = 1 4.62543e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 84.16 Neigh | 0.023217 | 0.023217 | 0.023217 | 0.0 | 1.95 Comm | 0.04286 | 0.04286 | 0.04286 | 0.0 | 3.60 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.08 Other | | 0.1213 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 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 : 1072754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072754 -128.0872 -128.0872 72.750853 181.22515 -156.85334 193.88075 -128.0872 0 1072800 -128.0882 -128.0882 -2.1871908 -3.1117798 -1.6476391 -1.8021534 -128.0882 0 1072900 -128.08824 -128.08824 0.68916053 0.5253745 0.37086245 1.1712446 -128.08824 0 1073000 -128.08824 -128.08824 -0.17070924 -0.17600008 -0.15084286 -0.1852848 -128.08824 0 1073100 -128.08824 -128.08824 -0.0018190858 0.007758872 0.0010424879 -0.014258617 -128.08824 0 1073200 -128.08824 -128.08824 0.00013515426 -0.00079937534 0.0013771436 -0.00017230549 -128.08824 0 1073300 -128.08824 -128.08824 4.6932822e-07 5.1019783e-07 5.4105126e-07 3.5673558e-07 -128.08824 0 1073400 -128.08824 -128.08824 5.9557765e-08 6.0646393e-08 4.456555e-08 7.3461351e-08 -128.08824 0 1073500 -128.08824 -128.08824 -1.2198384e-09 -1.7666362e-09 -1.6203349e-09 -2.7254423e-10 -128.08824 0 1073583 -128.08824 -128.08824 2.5045607e-09 1.5872356e-09 2.9133473e-09 3.0130991e-09 -128.08824 0 Loop time of 1.19522 on 1 procs for 829 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.087202804 -128.0882436 -128.0882436 Force two-norm initial, final = 0.640989 9.56866e-12 Force max component initial, final = 0.39815 6.18736e-12 Final line search alpha, max atom move = 1 6.18736e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97727 | 0.97727 | 0.97727 | 0.0 | 81.76 Neigh | 0.05335 | 0.05335 | 0.05335 | 0.0 | 4.46 Comm | 0.04497 | 0.04497 | 0.04497 | 0.0 | 3.76 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.08 Other | | 0.1185 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 1073583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073583 -128.01952 -128.01952 163.28454 172.80783 -129.00612 446.05192 -128.01952 0 1073600 -128.02364 -128.02364 16.774579 31.730994 23.06826 -4.4755165 -128.02364 0 1073700 -128.02434 -128.02434 -0.8033569 -4.9440159 -1.8481918 4.382137 -128.02434 0 1073800 -128.02435 -128.02435 -0.4119511 -0.66054835 -0.32222397 -0.25308099 -128.02435 0 1073900 -128.02435 -128.02435 -0.52588442 -0.53031769 -0.95878958 -0.088545992 -128.02435 0 1074000 -128.02435 -128.02435 0.29584534 0.28909925 -0.12086285 0.7192996 -128.02435 0 1074100 -128.02435 -128.02435 -0.20980085 -0.40277066 -0.17777671 -0.048855178 -128.02435 0 1074200 -128.02435 -128.02435 0.013368872 -0.015980047 0.033767487 0.022319176 -128.02435 0 1074300 -128.02435 -128.02435 -0.018116181 0.0083066624 -0.027137629 -0.035517575 -128.02435 0 1074400 -128.02435 -128.02435 8.9407812e-05 0.00010082457 3.524046e-05 0.00013215841 -128.02435 0 1074500 -128.02435 -128.02435 3.7645686e-06 3.3385122e-06 4.2702241e-06 3.6849695e-06 -128.02435 0 1074600 -128.02435 -128.02435 5.21899e-09 7.7096764e-09 4.4092915e-09 3.5380022e-09 -128.02435 0 1074613 -128.02435 -128.02435 -2.8898459e-08 -1.5538621e-08 -2.7955202e-08 -4.3201552e-08 -128.02435 0 Loop time of 1.56283 on 1 procs for 1030 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.019517261 -128.024346978 -128.024346978 Force two-norm initial, final = 1.04324 1.10627e-10 Force max component initial, final = 0.916133 8.87215e-11 Final line search alpha, max atom move = 1 8.87215e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 80.31 Neigh | 0.090437 | 0.090437 | 0.090437 | 0.0 | 5.79 Comm | 0.059918 | 0.059918 | 0.059918 | 0.0 | 3.83 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.02 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.08 Other | | 0.1558 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 1074613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074613 -127.92347 -127.92347 242.89903 147.40149 -93.465468 674.76106 -127.92347 0 1074700 -127.93353 -127.93353 -109.18318 -128.004 -183.15996 -16.385576 -127.93353 0 1074800 -127.93364 -127.93364 0.29167756 0.048810593 0.18671123 0.63951085 -127.93364 0 1074900 -127.93364 -127.93364 -1.3279917 -1.5122053 -1.4664655 -1.0053044 -127.93364 0 1075000 -127.93364 -127.93364 -0.0022066585 0.016302755 -0.012225999 -0.010696732 -127.93364 0 1075100 -127.93364 -127.93364 -0.00030616629 -0.0028880054 0.00051697462 0.0014525319 -127.93364 0 1075200 -127.93364 -127.93364 -8.8278262e-06 -1.3001114e-05 7.1896986e-06 -2.0672063e-05 -127.93364 0 1075300 -127.93364 -127.93364 -4.7912846e-07 1.0741062e-07 -5.7599563e-07 -9.6880037e-07 -127.93364 0 1075400 -127.93364 -127.93364 -1.1970595e-08 -1.2707698e-08 -8.6254952e-09 -1.4578591e-08 -127.93364 0 1075500 -127.93364 -127.93364 1.2542945e-09 1.3655376e-09 1.3212025e-09 1.0761435e-09 -127.93364 0 1075508 -127.93364 -127.93364 4.7805634e-10 3.9741937e-10 6.343915e-10 4.0235814e-10 -127.93364 0 Loop time of 1.35475 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.923471328 -127.933644381 -127.933644381 Force two-norm initial, final = 1.47221 2.70873e-12 Force max component initial, final = 1.3863 1.30412e-12 Final line search alpha, max atom move = 1 1.30412e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0741 | 1.0741 | 1.0741 | 0.0 | 79.28 Neigh | 0.094247 | 0.094247 | 0.094247 | 0.0 | 6.96 Comm | 0.052126 | 0.052126 | 0.052126 | 0.0 | 3.85 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.08 Other | | 0.133 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52010 ave 52010 max 52010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52010 Ave neighs/atom = 448.362 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 : 1075508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075508 -127.81409 -127.81409 288.9951 106.60355 -61.809613 822.19136 -127.81409 0 1075600 -127.82823 -127.82823 44.198451 45.09542 32.722913 54.77702 -127.82823 0 1075700 -127.82842 -127.82842 -1.2610422 -1.2544382 0.56713663 -3.0958252 -127.82842 0 1075800 -127.82843 -127.82843 0.034119425 0.28494733 -0.14680628 -0.035782777 -127.82843 0 1075900 -127.82843 -127.82843 -0.048862184 -0.1644235 0.079990869 -0.062153925 -127.82843 0 1076000 -127.82843 -127.82843 -0.012070379 -0.0086556942 -0.0065121265 -0.021043315 -127.82843 0 1076100 -127.82843 -127.82843 -0.0053881658 -0.0043412791 0.0022303276 -0.014053546 -127.82843 0 1076200 -127.82843 -127.82843 -0.00046884283 -0.0012115424 0.00047534647 -0.00067033255 -127.82843 0 1076300 -127.82843 -127.82843 -5.2852382e-09 -2.6835652e-07 2.9945213e-07 -4.6951318e-08 -127.82843 0 1076356 -127.82843 -127.82843 -4.1027066e-09 -1.9973392e-09 -3.5222126e-09 -6.788568e-09 -127.82843 0 Loop time of 1.34062 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.814086306 -127.828430426 -127.828430426 Force two-norm initial, final = 1.75766 2.27824e-11 Force max component initial, final = 1.68999 1.39521e-11 Final line search alpha, max atom move = 1 1.39521e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 75.63 Neigh | 0.14609 | 0.14609 | 0.14609 | 0.0 | 10.90 Comm | 0.053067 | 0.053067 | 0.053067 | 0.0 | 3.96 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.07 Other | | 0.1264 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 152 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 : 1076356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076356 -127.70408 -127.70408 303.0959 66.187722 -37.147792 880.24778 -127.70408 0 1076400 -127.71913 -127.71913 -8.0872072 -67.732935 46.113625 -2.6423115 -127.71913 0 1076500 -127.71995 -127.71995 -0.32512438 -5.0903283 7.4139242 -3.298969 -127.71995 0 1076600 -127.71999 -127.71999 -0.45992887 -0.81453065 1.0118843 -1.5771403 -127.71999 0 1076700 -127.71999 -127.71999 -0.72840014 -1.1722868 -2.4567001 1.4437864 -127.71999 0 1076800 -127.71999 -127.71999 0.060780155 -0.10683186 0.50314819 -0.21397586 -127.71999 0 1076900 -127.71999 -127.71999 -0.10427278 -0.19880101 -0.059954852 -0.054062474 -127.71999 0 1077000 -127.71999 -127.71999 -0.016006987 -0.0041886714 0.12374981 -0.1675821 -127.71999 0 1077100 -127.71999 -127.71999 0.074763862 0.13122513 0.049172352 0.043894104 -127.71999 0 1077200 -127.71999 -127.71999 0.00057565182 0.00068660932 0.0054938564 -0.0044535102 -127.71999 0 1077300 -127.71999 -127.71999 -0.003106243 -0.0056789664 -0.0034476228 -0.00019213979 -127.71999 0 1077400 -127.71999 -127.71999 0.0011779709 0.0013052523 -0.0015408333 0.0037694938 -127.71999 0 1077500 -127.71999 -127.71999 -3.0230874e-08 -3.1183417e-08 -2.7242458e-08 -3.2266745e-08 -127.71999 0 1077600 -127.71999 -127.71999 2.5353947e-09 -1.3150985e-08 -2.1962793e-09 2.2953448e-08 -127.71999 0 1077634 -127.71999 -127.71999 9.4684592e-09 -2.6851836e-08 5.7894583e-08 -2.6373686e-09 -127.71999 0 Loop time of 1.96154 on 1 procs for 1278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.704080914 -127.71998845 -127.71998845 Force two-norm initial, final = 1.86829 1.32422e-10 Force max component initial, final = 1.81037 1.19142e-10 Final line search alpha, max atom move = 1 1.19142e-10 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5409 | 1.5409 | 1.5409 | 0.0 | 78.55 Neigh | 0.15086 | 0.15086 | 0.15086 | 0.0 | 7.69 Comm | 0.07617 | 0.07617 | 0.07617 | 0.0 | 3.88 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.02 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.08 Other | | 0.1918 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51873 ave 51873 max 51873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51873 Ave neighs/atom = 447.181 Neighbor list builds = 149 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 : 1077634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077634 -127.60102 -127.60102 289.74433 23.540571 -20.732397 866.42482 -127.60102 0 1077700 -127.61567 -127.61567 9.4371464 -16.479741 27.890897 16.900283 -127.61567 0 1077800 -127.61614 -127.61614 0.93350863 -0.15326628 5.984166 -3.0303738 -127.61614 0 1077900 -127.61615 -127.61615 -0.03081367 0.15440822 0.19833689 -0.44518612 -127.61615 0 1078000 -127.61615 -127.61615 -0.11061882 0.046751748 -0.12020963 -0.25839856 -127.61615 0 1078100 -127.61615 -127.61615 -0.22236517 -0.37267915 -0.25330677 -0.041109587 -127.61615 0 1078200 -127.61615 -127.61615 0.083355435 0.52027671 -0.16795991 -0.1022505 -127.61615 0 1078300 -127.61615 -127.61615 -0.0051817521 0.10356629 -0.056642336 -0.062469211 -127.61615 0 1078400 -127.61615 -127.61615 -0.016461046 -0.068224125 -0.022542157 0.041383145 -127.61615 0 1078466 -127.61615 -127.61615 -0.0051622318 -0.0099156283 -0.0058829845 0.00031191733 -127.61615 0 Loop time of 1.27565 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.601017803 -127.616151361 -127.616151361 Force two-norm initial, final = 1.83351 2.40683e-05 Force max component initial, final = 1.78308 2.04214e-05 Final line search alpha, max atom move = 1 2.04214e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98282 | 0.98282 | 0.98282 | 0.0 | 77.04 Neigh | 0.12301 | 0.12301 | 0.12301 | 0.0 | 9.64 Comm | 0.048615 | 0.048615 | 0.048615 | 0.0 | 3.81 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.07 Other | | 0.1202 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51825 ave 51825 max 51825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51825 Ave neighs/atom = 446.767 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 : 1078466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078466 -127.50809 -127.50809 268.58918 1.1650809 -9.6932306 814.29568 -127.50809 0 1078500 -127.5205 -127.5205 -7.2911896 -7.6867447 -7.2957622 -6.8910619 -127.5205 0 1078600 -127.52127 -127.52127 2.2051444 8.1561832 3.0990785 -4.6398284 -127.52127 0 1078700 -127.52127 -127.52127 -1.3477761 -0.38706778 -1.4135289 -2.2427315 -127.52127 0 1078800 -127.52127 -127.52127 -0.16338892 -0.17522271 -0.24734634 -0.067597711 -127.52127 0 1078900 -127.52127 -127.52127 -0.1216214 0.34600207 -0.19451996 -0.51634632 -127.52127 0 1078977 -127.52127 -127.52127 -0.0037979126 -0.020083624 0.017417537 -0.0087276512 -127.52127 0 Loop time of 0.805531 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.508085835 -127.52127173 -127.52127173 Force two-norm initial, final = 1.72166 5.98042e-05 Force max component initial, final = 1.67685 4.1387e-05 Final line search alpha, max atom move = 1 4.1387e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59897 | 0.59897 | 0.59897 | 0.0 | 74.36 Neigh | 0.10182 | 0.10182 | 0.10182 | 0.0 | 12.64 Comm | 0.031149 | 0.031149 | 0.031149 | 0.0 | 3.87 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.07 Other | | 0.07294 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51778 ave 51778 max 51778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51778 Ave neighs/atom = 446.362 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 : 1078977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078977 -127.42662 -127.42662 240.00444 -14.013555 -3.5388643 737.56573 -127.42662 0 1079000 -127.4362 -127.4362 1.6433416 -12.906947 23.008453 -5.1714813 -127.4362 0 1079100 -127.43738 -127.43738 -3.7246685 3.6566684 -1.5470758 -13.283598 -127.43738 0 1079200 -127.43739 -127.43739 -0.20159068 -0.010051982 -0.15042015 -0.44429992 -127.43739 0 1079300 -127.43739 -127.43739 0.42512307 0.54219692 0.073683688 0.65948861 -127.43739 0 1079400 -127.43739 -127.43739 -0.0080108666 -0.020784728 0.0098344706 -0.013082342 -127.43739 0 1079500 -127.43739 -127.43739 -0.0044627725 0.0089805618 -0.0082737264 -0.014095153 -127.43739 0 1079600 -127.43739 -127.43739 -0.00025188705 -0.00062158064 -0.0007938283 0.00065974778 -127.43739 0 1079700 -127.43739 -127.43739 -2.529439e-07 1.0483399e-06 7.1678239e-07 -2.523954e-06 -127.43739 0 1079800 -127.43739 -127.43739 -1.695094e-09 -2.1528263e-09 -1.6145105e-09 -1.317945e-09 -127.43739 0 1079824 -127.43739 -127.43739 1.0827653e-10 5.0817873e-10 5.3707338e-10 -7.204225e-10 -127.43739 0 Loop time of 1.30453 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 = -127.426618926 -127.437392036 -127.437392036 Force two-norm initial, final = 1.55909 4.74564e-12 Force max component initial, final = 1.51977 1.58411e-12 Final line search alpha, max atom move = 1 1.58411e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 78.21 Neigh | 0.10907 | 0.10907 | 0.10907 | 0.0 | 8.36 Comm | 0.049374 | 0.049374 | 0.049374 | 0.0 | 3.78 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.08 Other | | 0.1245 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51687 ave 51687 max 51687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51687 Ave neighs/atom = 445.578 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 : 1079824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079824 -127.44374 -127.44374 -16.269827 -3.8273191 5.9628562 -50.94502 -127.44374 0 1079900 -127.4438 -127.4438 0.29023766 3.002104 0.2902734 -2.4216644 -127.4438 0 1080000 -127.4438 -127.4438 0.056961316 0.030341017 0.11365827 0.026884658 -127.4438 0 1080100 -127.4438 -127.4438 -0.00046743055 -0.035173712 -0.0060620182 0.039833439 -127.4438 0 1080200 -127.4438 -127.4438 -0.00011364017 -0.0061849482 0.0008684809 0.0049755468 -127.4438 0 1080300 -127.4438 -127.4438 -3.210848e-06 -4.6213443e-06 -2.4374799e-06 -2.5737198e-06 -127.4438 0 1080400 -127.4438 -127.4438 -4.3247634e-07 -4.2382737e-07 -3.9530106e-07 -4.7830059e-07 -127.4438 0 1080500 -127.4438 -127.4438 -5.2806942e-08 -6.7457665e-08 -6.0408668e-08 -3.0554494e-08 -127.4438 0 1080539 -127.4438 -127.4438 -3.5366885e-09 -1.7132423e-10 -7.657242e-09 -2.7814993e-09 -127.4438 0 Loop time of 1.02361 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.44373901 -127.443798792 -127.443798792 Force two-norm initial, final = 0.108652 1.85673e-11 Force max component initial, final = 0.105034 1.57862e-11 Final line search alpha, max atom move = 1 1.57862e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85956 | 0.85956 | 0.85956 | 0.0 | 83.97 Neigh | 0.022683 | 0.022683 | 0.022683 | 0.0 | 2.22 Comm | 0.036614 | 0.036614 | 0.036614 | 0.0 | 3.58 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.08 Other | | 0.1038 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51698 ave 51698 max 51698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51698 Ave neighs/atom = 445.672 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 : 1080539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080539 -127.36321 -127.36321 207.10473 -24.450574 -0.43683326 646.2016 -127.36321 0 1080600 -127.37123 -127.37123 -10.616029 -10.359096 -9.9545854 -11.534404 -127.37123 0 1080700 -127.37148 -127.37148 3.6335126 -3.9782331 8.7870544 6.0917164 -127.37148 0 1080800 -127.37148 -127.37148 2.3342471 2.2906115 0.059473757 4.6526561 -127.37148 0 1080900 -127.37148 -127.37148 0.056167722 -0.096276939 -0.2685851 0.53336521 -127.37148 0 1081000 -127.37148 -127.37148 0.00032558935 0.0024725363 0.018348072 -0.01984384 -127.37148 0 1081100 -127.37148 -127.37148 -0.00068204947 -0.0008194962 -0.00041898073 -0.00080767148 -127.37148 0 1081200 -127.37148 -127.37148 -3.1345951e-07 -7.7201312e-06 -7.7275574e-07 7.5525084e-06 -127.37148 0 1081300 -127.37148 -127.37148 1.7801133e-06 4.8261534e-06 -1.0771177e-06 1.5913042e-06 -127.37148 0 1081326 -127.37148 -127.37148 -1.7745812e-08 -1.5565074e-08 -1.9124279e-08 -1.8548083e-08 -127.37148 0 Loop time of 1.20687 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.36321136 -127.371482481 -127.371482481 Force two-norm initial, final = 1.36632 6.56164e-11 Force max component initial, final = 1.33222 3.94448e-11 Final line search alpha, max atom move = 1 3.94448e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93099 | 0.93099 | 0.93099 | 0.0 | 77.14 Neigh | 0.11524 | 0.11524 | 0.11524 | 0.0 | 9.55 Comm | 0.045882 | 0.045882 | 0.045882 | 0.0 | 3.80 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.08 Other | | 0.1136 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51671 ave 51671 max 51671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51671 Ave neighs/atom = 445.44 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081326 -127.30439 -127.30439 173.32169 -30.869708 1.1060451 549.72872 -127.30439 0 1081400 -127.3103 -127.3103 -41.884525 -43.770997 -90.331875 8.4492965 -127.3103 0 1081500 -127.31044 -127.31044 -0.65570559 -2.4073833 -0.20040093 0.64066749 -127.31044 0 1081600 -127.31044 -127.31044 0.71516802 0.98390699 0.74163491 0.41996216 -127.31044 0 1081700 -127.31044 -127.31044 0.0073372912 0.013726404 -0.040750691 0.049036161 -127.31044 0 1081800 -127.31044 -127.31044 0.00064955436 0.00047449679 0.00069726808 0.0007768982 -127.31044 0 1081900 -127.31044 -127.31044 1.390501e-05 1.9326143e-05 1.3556307e-05 8.83258e-06 -127.31044 0 1082000 -127.31044 -127.31044 1.8140936e-07 1.7915156e-07 6.3608576e-08 3.0146796e-07 -127.31044 0 1082100 -127.31044 -127.31044 -1.7686284e-08 -3.2266361e-08 -1.4864526e-08 -5.9279651e-09 -127.31044 0 1082109 -127.31044 -127.31044 3.3284737e-09 3.6519089e-09 6.659265e-10 5.6675857e-09 -127.31044 0 Loop time of 1.22018 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.304387326 -127.310444196 -127.310444196 Force two-norm initial, final = 1.16335 1.71517e-11 Force max component initial, final = 1.13391 1.16903e-11 Final line search alpha, max atom move = 1 1.16903e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94017 | 0.94017 | 0.94017 | 0.0 | 77.05 Neigh | 0.11561 | 0.11561 | 0.11561 | 0.0 | 9.48 Comm | 0.047922 | 0.047922 | 0.047922 | 0.0 | 3.93 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.07 Other | | 0.1153 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51655 ave 51655 max 51655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51655 Ave neighs/atom = 445.302 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 : 1082109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082109 -127.256 -127.256 141.67269 -32.477177 2.4432452 455.052 -127.256 0 1082200 -127.26015 -127.26015 -1.752503 -3.6908426 0.16119488 -1.7278611 -127.26015 0 1082300 -127.2602 -127.2602 0.35067627 0.25441971 0.95037992 -0.15277083 -127.2602 0 1082400 -127.2602 -127.2602 0.01827974 0.027285959 0.041072996 -0.013519734 -127.2602 0 1082500 -127.2602 -127.2602 -0.0042846222 -0.0029725625 -0.0022091375 -0.0076721665 -127.2602 0 1082600 -127.2602 -127.2602 4.9580258e-05 1.5710104e-05 3.7661504e-05 9.5369165e-05 -127.2602 0 1082700 -127.2602 -127.2602 1.0195669e-05 2.045582e-05 1.6652901e-05 -6.5217132e-06 -127.2602 0 1082800 -127.2602 -127.2602 -2.3037612e-08 -2.9388688e-08 -1.6773247e-08 -2.2950901e-08 -127.2602 0 1082900 -127.2602 -127.2602 -1.8855789e-09 -4.1821625e-09 -9.5595164e-09 8.0849424e-09 -127.2602 0 1082954 -127.2602 -127.2602 -1.1759356e-08 -1.1090156e-08 -1.1005061e-08 -1.318285e-08 -127.2602 0 Loop time of 1.26357 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.256000931 -127.260201041 -127.260201041 Force two-norm initial, final = 0.963872 4.43011e-11 Force max component initial, final = 0.939038 2.7204e-11 Final line search alpha, max atom move = 1 2.7204e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99502 | 0.99502 | 0.99502 | 0.0 | 78.75 Neigh | 0.097763 | 0.097763 | 0.097763 | 0.0 | 7.74 Comm | 0.048952 | 0.048952 | 0.048952 | 0.0 | 3.87 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.08 Other | | 0.1207 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51559 ave 51559 max 51559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51559 Ave neighs/atom = 444.474 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 : 1082954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082954 -127.2175 -127.2175 112.55204 -28.806735 3.1065263 363.35632 -127.2175 0 1083000 -127.22012 -127.22012 5.854929 18.903508 0.84104834 -2.1797695 -127.22012 0 1083100 -127.22021 -127.22021 -1.153531 -1.7957682 -3.3823471 1.7175223 -127.22021 0 1083200 -127.22022 -127.22022 -0.0099040385 0.51369879 -0.25639468 -0.28701622 -127.22022 0 1083300 -127.22022 -127.22022 0.36452669 1.0245635 0.079265951 -0.010249344 -127.22022 0 1083400 -127.22022 -127.22022 0.043171588 0.16475197 -0.0074925522 -0.027744658 -127.22022 0 1083500 -127.22022 -127.22022 0.012940652 0.025816638 0.016615193 -0.0036098744 -127.22022 0 1083600 -127.22022 -127.22022 -0.00083143202 -0.0033933121 0.00064338593 0.00025563014 -127.22022 0 1083700 -127.22022 -127.22022 -2.128719e-08 2.8673186e-06 -6.7367807e-06 3.8056005e-06 -127.22022 0 1083800 -127.22022 -127.22022 3.7543407e-08 4.498798e-08 1.0692285e-08 5.6949955e-08 -127.22022 0 1083865 -127.22022 -127.22022 3.2472143e-10 1.9070159e-09 -2.0265766e-09 1.093725e-09 -127.22022 0 Loop time of 1.39921 on 1 procs for 911 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.217502679 -127.220215747 -127.220215747 Force two-norm initial, final = 0.770073 6.98865e-12 Force max component initial, final = 0.750099 4.18473e-12 Final line search alpha, max atom move = 1 4.18473e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 78.33 Neigh | 0.11312 | 0.11312 | 0.11312 | 0.0 | 8.08 Comm | 0.054373 | 0.054373 | 0.054373 | 0.0 | 3.89 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.07 Other | | 0.1344 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51549 ave 51549 max 51549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51549 Ave neighs/atom = 444.388 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 : 1083865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083865 -127.18837 -127.18837 83.033452 -24.173139 0.10161318 273.17188 -127.18837 0 1083900 -127.18984 -127.18984 -7.7067248 -11.965774 -10.246592 -0.90780894 -127.18984 0 1084000 -127.18994 -127.18994 -2.1996453 -3.3035573 -0.31731479 -2.9780639 -127.18994 0 1084100 -127.18995 -127.18995 0.42668706 -0.039712642 1.3054167 0.014357172 -127.18995 0 1084200 -127.18995 -127.18995 0.008687014 -0.093221195 0.05195373 0.067328507 -127.18995 0 1084300 -127.18995 -127.18995 -0.0040183712 0.0066990716 0.0027793818 -0.021533567 -127.18995 0 1084400 -127.18995 -127.18995 -0.00030102656 4.9640234e-05 -0.00072227509 -0.00023044482 -127.18995 0 1084445 -127.18995 -127.18995 5.4973112e-06 5.8983564e-06 6.125036e-06 4.4685412e-06 -127.18995 0 Loop time of 0.92643 on 1 procs for 580 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.188371886 -127.189945465 -127.189945465 Force two-norm initial, final = 0.579458 2.70807e-08 Force max component initial, final = 0.564099 1.26509e-08 Final line search alpha, max atom move = 1 1.26509e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70485 | 0.70485 | 0.70485 | 0.0 | 76.08 Neigh | 0.096088 | 0.096088 | 0.096088 | 0.0 | 10.37 Comm | 0.036561 | 0.036561 | 0.036561 | 0.0 | 3.95 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.07 Other | | 0.08805 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51448 ave 51448 max 51448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51448 Ave neighs/atom = 443.517 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 : 1084445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084445 -127.1682 -127.1682 56.476553 -18.732677 0.8965408 187.26579 -127.1682 0 1084500 -127.16894 -127.16894 1.1454451 1.7798083 0.54828609 1.1082408 -127.16894 0 1084600 -127.16896 -127.16896 0.060435014 0.20822086 0.11086326 -0.13777908 -127.16896 0 1084700 -127.16896 -127.16896 0.063297673 0.011212748 0.16746802 0.011212247 -127.16896 0 1084800 -127.16896 -127.16896 0.0012221868 -4.4065369e-05 -0.00032239611 0.0040330219 -127.16896 0 1084900 -127.16896 -127.16896 2.6154932e-05 1.2076205e-05 -0.00022312401 0.0002895126 -127.16896 0 1085000 -127.16896 -127.16896 2.3169995e-07 4.004982e-08 4.5726874e-07 1.977813e-07 -127.16896 0 1085100 -127.16896 -127.16896 3.2350108e-08 -1.6845131e-08 3.2768887e-08 8.1126567e-08 -127.16896 0 1085128 -127.16896 -127.16896 4.2913516e-10 1.4151422e-09 -2.0018593e-11 -1.0771811e-10 -127.16896 0 Loop time of 1.02252 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.168202674 -127.168957695 -127.168957695 Force two-norm initial, final = 0.397765 4.013e-12 Force max component initial, final = 0.386795 2.92348e-12 Final line search alpha, max atom move = 1 2.92348e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82725 | 0.82725 | 0.82725 | 0.0 | 80.90 Neigh | 0.054526 | 0.054526 | 0.054526 | 0.0 | 5.33 Comm | 0.038046 | 0.038046 | 0.038046 | 0.0 | 3.72 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.08 Other | | 0.1017 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51464 ave 51464 max 51464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51464 Ave neighs/atom = 443.655 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 : 1085128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085128 -127.15671 -127.15671 31.159484 -10.834255 -0.97550784 105.28822 -127.15671 0 1085200 -127.15695 -127.15695 -1.5842431 3.0253264 -2.5221248 -5.2559309 -127.15695 0 1085300 -127.15696 -127.15696 -0.10404291 -0.37138136 0.14407359 -0.08482096 -127.15696 0 1085400 -127.15696 -127.15696 -0.034721333 -0.026614303 -0.013047858 -0.064501837 -127.15696 0 1085500 -127.15696 -127.15696 -0.0017072486 -0.0062540512 0.0008785116 0.00025379376 -127.15696 0 1085600 -127.15696 -127.15696 -0.00056320734 -0.0004773949 0.00013518096 -0.0013474081 -127.15696 0 1085700 -127.15696 -127.15696 -0.0003303777 -0.00028183999 -0.00049274983 -0.00021654328 -127.15696 0 1085800 -127.15696 -127.15696 -0.00014893037 3.0497129e-05 -0.00049918747 2.189925e-05 -127.15696 0 1085900 -127.15696 -127.15696 -1.3373294e-06 5.9758309e-10 -2.5783577e-06 -1.434228e-06 -127.15696 0 1085946 -127.15696 -127.15696 -6.8141462e-09 -1.9519496e-08 1.3335525e-09 -2.2564953e-09 -127.15696 0 Loop time of 1.20602 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 = -127.156712783 -127.15695886 -127.15695886 Force two-norm initial, final = 0.223809 4.63215e-11 Force max component initial, final = 0.217507 4.03279e-11 Final line search alpha, max atom move = 1 4.03279e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99042 | 0.99042 | 0.99042 | 0.0 | 82.12 Neigh | 0.047942 | 0.047942 | 0.047942 | 0.0 | 3.98 Comm | 0.044891 | 0.044891 | 0.044891 | 0.0 | 3.72 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.08 Other | | 0.1216 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51480 ave 51480 max 51480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51480 Ave neighs/atom = 443.793 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 : 1085946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085946 -127.15374 -127.15374 10.838421 1.7497793 0.42054252 30.344942 -127.15374 0 1086000 -127.15375 -127.15375 1.0413413 1.2512328 1.0518131 0.82097784 -127.15375 0 1086100 -127.15376 -127.15376 0.016624183 0.037272853 0.034856547 -0.022256852 -127.15376 0 1086200 -127.15376 -127.15376 -0.011890173 0.0098272519 -0.018601918 -0.026895853 -127.15376 0 1086300 -127.15376 -127.15376 2.504754e-05 0.00032178565 -0.00011622165 -0.00013042137 -127.15376 0 1086400 -127.15376 -127.15376 2.0840546e-05 4.5300937e-05 0.00013880781 -0.00012158711 -127.15376 0 1086500 -127.15376 -127.15376 1.032716e-07 1.9506675e-07 2.8811095e-07 -1.7336292e-07 -127.15376 0 1086574 -127.15376 -127.15376 -3.4207315e-09 -1.193889e-09 -1.1405999e-08 2.3376938e-09 -127.15376 0 Loop time of 0.91684 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.153735707 -127.153755028 -127.153755028 Force two-norm initial, final = 0.0641258 2.44383e-11 Force max component initial, final = 0.0626932 2.35657e-11 Final line search alpha, max atom move = 1 2.35657e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77404 | 0.77404 | 0.77404 | 0.0 | 84.42 Neigh | 0.01338 | 0.01338 | 0.01338 | 0.0 | 1.46 Comm | 0.033064 | 0.033064 | 0.033064 | 0.0 | 3.61 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.08 Other | | 0.09543 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1086574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086574 -127.15915 -127.15915 -14.203999 4.6469671 -0.045148338 -47.213816 -127.15915 0 1086600 -127.1592 -127.1592 -2.4172598 -0.48267473 -1.5573824 -5.2117223 -127.1592 0 1086700 -127.1592 -127.1592 0.29674432 0.75228562 -0.018374784 0.15632212 -127.1592 0 1086800 -127.1592 -127.1592 0.0041888966 -0.015734995 0.021370668 0.0069310168 -127.1592 0 1086900 -127.1592 -127.1592 0.018958274 0.012664023 0.022599837 0.021610963 -127.1592 0 1087000 -127.1592 -127.1592 3.616003e-06 -1.0141453e-07 5.9182007e-06 5.031223e-06 -127.1592 0 1087100 -127.1592 -127.1592 1.3073023e-06 8.3482432e-07 2.0784946e-06 1.008588e-06 -127.1592 0 1087200 -127.1592 -127.1592 1.815117e-09 5.0638892e-09 -1.8031583e-09 2.1846201e-09 -127.1592 0 1087222 -127.1592 -127.1592 3.8768937e-09 -3.301626e-09 4.3952464e-09 1.0537061e-08 -127.1592 0 Loop time of 0.950402 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 = -127.159153738 -127.15920437 -127.15920437 Force two-norm initial, final = 0.10028 3.28671e-11 Force max component initial, final = 0.0975476 2.17704e-11 Final line search alpha, max atom move = 1 2.17704e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78888 | 0.78888 | 0.78888 | 0.0 | 83.00 Neigh | 0.029784 | 0.029784 | 0.029784 | 0.0 | 3.13 Comm | 0.034696 | 0.034696 | 0.034696 | 0.0 | 3.65 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.08 Other | | 0.09611 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087222 -127.17309 -127.17309 -36.814165 11.323073 -0.18618094 -121.57939 -127.17309 0 1087300 -127.17343 -127.17343 -0.90068048 -0.78921554 -1.420452 -0.49237386 -127.17343 0 1087400 -127.17343 -127.17343 -0.036717645 -0.052492392 -0.019123973 -0.038536569 -127.17343 0 1087500 -127.17343 -127.17343 -0.013698292 -0.041422244 -0.021199504 0.021526871 -127.17343 0 1087600 -127.17343 -127.17343 -0.00081635821 -0.0099454137 0.0063147229 0.0011816162 -127.17343 0 1087700 -127.17343 -127.17343 -9.5345545e-05 -0.00010696869 4.3939e-05 -0.00022300695 -127.17343 0 1087800 -127.17343 -127.17343 -3.7329249e-07 -3.0135941e-07 -3.9310873e-07 -4.2540934e-07 -127.17343 0 1087900 -127.17343 -127.17343 -1.4076925e-09 3.4192668e-09 -1.2524718e-08 4.8823737e-09 -127.17343 0 1088000 -127.17343 -127.17343 4.9090593e-09 3.3081636e-09 2.4332433e-09 8.9857709e-09 -127.17343 0 1088032 -127.17343 -127.17343 -2.8138611e-09 -3.1557872e-09 -4.1710332e-09 -1.1147631e-09 -127.17343 0 Loop time of 1.18344 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.173093017 -127.173433632 -127.173433632 Force two-norm initial, final = 0.258038 1.2565e-11 Force max component initial, final = 0.251182 8.61644e-12 Final line search alpha, max atom move = 1 8.61644e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96332 | 0.96332 | 0.96332 | 0.0 | 81.40 Neigh | 0.058562 | 0.058562 | 0.058562 | 0.0 | 4.95 Comm | 0.044284 | 0.044284 | 0.044284 | 0.0 | 3.74 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.08 Other | | 0.1161 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 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 : 1088032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088032 -127.1958 -127.1958 -62.222108 14.084962 -3.816487 -196.9348 -127.1958 0 1088100 -127.19667 -127.19667 -7.5746347 -16.7802 -3.4929288 -2.4507751 -127.19667 0 1088200 -127.1967 -127.1967 0.11204608 -0.59858411 0.30871995 0.6260024 -127.1967 0 1088300 -127.1967 -127.1967 0.011669114 -0.040133025 0.031261241 0.043879127 -127.1967 0 1088400 -127.1967 -127.1967 0.30110201 0.26424488 0.14139934 0.49766183 -127.1967 0 1088500 -127.1967 -127.1967 0.00082570808 0.00044997517 0.0001529123 0.0018742368 -127.1967 0 1088600 -127.1967 -127.1967 3.0011287e-05 1.8806397e-05 4.494992e-05 2.6277543e-05 -127.1967 0 1088700 -127.1967 -127.1967 4.3851015e-09 2.532022e-08 2.1696548e-07 -2.291304e-07 -127.1967 0 1088800 -127.1967 -127.1967 -4.7577095e-09 2.0260678e-08 -2.286955e-08 -1.1664256e-08 -127.1967 0 1088900 -127.1967 -127.1967 -1.9037886e-09 -2.1953666e-09 -2.5170907e-09 -9.989084e-10 -127.1967 0 1088913 -127.1967 -127.1967 8.0523433e-11 -1.2103438e-09 1.2965908e-09 1.5532328e-10 -127.1967 0 Loop time of 1.32227 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.195795964 -127.19669704 -127.19669704 Force two-norm initial, final = 0.417184 4.4014e-12 Force max component initial, final = 0.40682 2.67799e-12 Final line search alpha, max atom move = 1 2.67799e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0663 | 1.0663 | 1.0663 | 0.0 | 80.64 Neigh | 0.07411 | 0.07411 | 0.07411 | 0.0 | 5.60 Comm | 0.050476 | 0.050476 | 0.050476 | 0.0 | 3.82 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.08 Other | | 0.1301 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 Neighbor list builds = 78 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088913 -127.22761 -127.22761 -80.587886 22.478244 0.77529425 -265.0172 -127.22761 0 1089000 -127.22929 -127.22929 0.026697201 0.064794443 -0.72348505 0.73878221 -127.22929 0 1089100 -127.22931 -127.22931 0.17650547 0.24158111 0.11731165 0.17062366 -127.22931 0 1089200 -127.22931 -127.22931 0.11152121 0.25275597 0.065231953 0.0165757 -127.22931 0 1089300 -127.22931 -127.22931 -0.51517655 -0.41005939 -0.80509577 -0.33037449 -127.22931 0 1089400 -127.22931 -127.22931 -0.0031071177 -0.0026498675 -0.0029044272 -0.0037670584 -127.22931 0 1089500 -127.22931 -127.22931 -0.00011142512 0.00047872322 -6.9420118e-05 -0.00074357847 -127.22931 0 1089600 -127.22931 -127.22931 -4.75494e-07 -1.5791894e-06 6.4890422e-07 -4.9619684e-07 -127.22931 0 1089690 -127.22931 -127.22931 -1.5054243e-09 -1.5933871e-08 4.1946467e-08 -3.0528869e-08 -127.22931 0 Loop time of 1.17039 on 1 procs for 777 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.227606156 -127.229310642 -127.229310642 Force two-norm initial, final = 0.56221 1.20836e-10 Force max component initial, final = 0.547358 8.66152e-11 Final line search alpha, max atom move = 1 8.66152e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92512 | 0.92512 | 0.92512 | 0.0 | 79.04 Neigh | 0.088013 | 0.088013 | 0.088013 | 0.0 | 7.52 Comm | 0.044309 | 0.044309 | 0.044309 | 0.0 | 3.79 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.07 Other | | 0.112 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51563 ave 51563 max 51563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51563 Ave neighs/atom = 444.509 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 : 1089690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089690 -127.26898 -127.26898 -105.09779 25.181583 -1.43335 -339.0416 -127.26898 0 1089700 -127.27112 -127.27112 92.449358 -42.710112 181.38002 138.67817 -127.27112 0 1089800 -127.27176 -127.27176 -16.272813 -13.286362 -14.618136 -20.913942 -127.27176 0 1089900 -127.27179 -127.27179 -0.093468361 -0.56782451 -0.34853125 0.63595068 -127.27179 0 1090000 -127.27179 -127.27179 -0.3452927 -0.26147872 -0.42378211 -0.35061727 -127.27179 0 1090100 -127.27179 -127.27179 0.40919372 0.32491453 0.55421757 0.34844906 -127.27179 0 1090200 -127.27179 -127.27179 0.053065508 -0.017660112 0.1144415 0.062415139 -127.27179 0 1090300 -127.27179 -127.27179 0.01625288 -0.0063795537 0.042068688 0.013069507 -127.27179 0 1090400 -127.27179 -127.27179 0.0043403526 0.0013885573 0.011750716 -0.0001182156 -127.27179 0 1090500 -127.27179 -127.27179 -0.00027094941 -0.00019182884 1.1519736e-05 -0.00063253914 -127.27179 0 1090600 -127.27179 -127.27179 -4.6796489e-08 6.6909018e-07 3.7074697e-07 -1.1802266e-06 -127.27179 0 1090700 -127.27179 -127.27179 7.8922934e-10 1.2924701e-08 7.6353932e-08 -8.6910945e-08 -127.27179 0 1090800 -127.27179 -127.27179 -5.6677614e-09 -9.6533333e-09 -1.9874024e-09 -5.3625484e-09 -127.27179 0 1090861 -127.27179 -127.27179 8.0816181e-09 1.8969649e-09 1.7913838e-08 4.4340517e-09 -127.27179 0 Loop time of 1.68185 on 1 procs for 1171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.268981973 -127.271790991 -127.271790991 Force two-norm initial, final = 0.718398 3.84159e-11 Force max component initial, final = 0.700067 3.69785e-11 Final line search alpha, max atom move = 1 3.69785e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3715 | 1.3715 | 1.3715 | 0.0 | 81.55 Neigh | 0.082591 | 0.082591 | 0.082591 | 0.0 | 4.91 Comm | 0.062066 | 0.062066 | 0.062066 | 0.0 | 3.69 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.07 Other | | 0.1643 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51661 ave 51661 max 51661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51661 Ave neighs/atom = 445.353 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 : 1090861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090861 -127.32046 -127.32046 -129.27386 25.129821 -1.7246359 -411.22676 -127.32046 0 1090900 -127.32437 -127.32437 10.475798 2.9642791 19.213597 9.2495174 -127.32437 0 1091000 -127.32463 -127.32463 0.67306851 0.72714744 0.94061078 0.35144731 -127.32463 0 1091100 -127.32465 -127.32465 0.50893772 1.0428928 0.31906377 0.16485661 -127.32465 0 1091200 -127.32465 -127.32465 -0.19915978 -1.3313675 0.95177109 -0.21788296 -127.32465 0 1091300 -127.32465 -127.32465 -0.018918476 0.0016639465 -0.040167415 -0.018251959 -127.32465 0 1091400 -127.32465 -127.32465 -0.025862733 -0.0020547889 -0.079859828 0.0043264182 -127.32465 0 1091500 -127.32465 -127.32465 -0.014402305 -0.029818231 -0.015267285 0.0018786018 -127.32465 0 1091600 -127.32465 -127.32465 0.00039096449 0.00042469506 0.00037553928 0.00037265912 -127.32465 0 1091700 -127.32465 -127.32465 2.8490473e-06 1.7516455e-05 -5.8165492e-06 -3.1527636e-06 -127.32465 0 1091800 -127.32465 -127.32465 5.359579e-09 7.1683714e-09 5.8501316e-09 3.0602341e-09 -127.32465 0 1091847 -127.32465 -127.32465 1.2083113e-08 1.7593016e-08 1.5988591e-08 2.6677302e-09 -127.32465 0 Loop time of 1.52228 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.320461774 -127.324648321 -127.324648321 Force two-norm initial, final = 0.870487 4.94085e-11 Force max component initial, final = 0.848841 3.62991e-11 Final line search alpha, max atom move = 1 3.62991e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2018 | 1.2018 | 1.2018 | 0.0 | 78.95 Neigh | 0.11677 | 0.11677 | 0.11677 | 0.0 | 7.67 Comm | 0.05628 | 0.05628 | 0.05628 | 0.0 | 3.70 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.07 Other | | 0.1461 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 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 : 1091847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091847 -127.38259 -127.38259 -151.50777 25.533068 -0.055898491 -480.00049 -127.38259 0 1091900 -127.38811 -127.38811 5.8681484 7.4540879 4.951399 5.1989582 -127.38811 0 1092000 -127.38839 -127.38839 12.344357 -16.860826 20.793828 33.100071 -127.38839 0 1092100 -127.38842 -127.38842 1.0983607 0.27084722 1.4389984 1.5852364 -127.38842 0 1092200 -127.38842 -127.38842 -2.8904975 -4.3111069 -5.7599863 1.3996005 -127.38842 0 1092300 -127.38842 -127.38842 0.085056293 0.14912306 0.072278788 0.033767032 -127.38842 0 1092400 -127.38842 -127.38842 0.18475264 0.17048925 0.1487311 0.23503758 -127.38842 0 1092500 -127.38842 -127.38842 -0.004838365 -0.078520603 -0.021571093 0.085576602 -127.38842 0 1092600 -127.38842 -127.38842 -0.011801592 -0.014168472 -0.010705923 -0.010530382 -127.38842 0 1092700 -127.38842 -127.38842 -2.0283455e-05 -6.6063659e-05 3.8962213e-05 -3.3748918e-05 -127.38842 0 1092800 -127.38842 -127.38842 -9.1900894e-07 -3.7403461e-07 -1.3545486e-06 -1.0284436e-06 -127.38842 0 1092852 -127.38842 -127.38842 -2.9097731e-08 -3.5315284e-08 -2.3613323e-08 -2.8364586e-08 -127.38842 0 Loop time of 1.61831 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 = -127.382589231 -127.38842159 -127.38842159 Force two-norm initial, final = 1.01564 1.40955e-10 Force max component initial, final = 0.99041 7.28304e-11 Final line search alpha, max atom move = 1 7.28304e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2324 | 1.2324 | 1.2324 | 0.0 | 76.15 Neigh | 0.16919 | 0.16919 | 0.16919 | 0.0 | 10.45 Comm | 0.062757 | 0.062757 | 0.062757 | 0.0 | 3.88 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.02 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.07 Other | | 0.1525 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 176 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092852 -127.45582 -127.45582 -174.92986 20.218663 0.40264816 -545.4109 -127.45582 0 1092900 -127.4631 -127.4631 -16.671414 25.511183 -59.018321 -16.507105 -127.4631 0 1093000 -127.4635 -127.4635 -7.0648438 -3.3715437 -20.689618 2.8666304 -127.4635 0 1093100 -127.46352 -127.46352 -1.7772059 -0.33029614 -3.4552934 -1.5460282 -127.46352 0 1093200 -127.46352 -127.46352 -0.1086395 -0.30760869 -0.068597047 0.050287234 -127.46352 0 1093300 -127.46352 -127.46352 -0.021159622 0.0055077968 -0.033478384 -0.035508279 -127.46352 0 1093400 -127.46352 -127.46352 -0.020814368 -0.011024785 -0.057017759 0.0055994419 -127.46352 0 1093500 -127.46352 -127.46352 -0.0070755434 -0.013705967 -0.0028690881 -0.0046515749 -127.46352 0 1093600 -127.46352 -127.46352 -0.00026478949 -0.0001767955 -4.092087e-05 -0.00057665209 -127.46352 0 1093700 -127.46352 -127.46352 6.1320753e-05 0.00023963312 -0.00018489526 0.0001292244 -127.46352 0 1093800 -127.46352 -127.46352 -8.2621582e-08 -2.0146113e-08 1.9545838e-08 -2.4726447e-07 -127.46352 0 1093900 -127.46352 -127.46352 -7.2988124e-09 -3.9121254e-09 -3.6980518e-08 1.8996206e-08 -127.46352 0 1094000 -127.46352 -127.46352 -7.631513e-10 1.3689088e-09 9.6486979e-10 -4.6232325e-09 -127.46352 0 1094039 -127.46352 -127.46352 7.5194035e-10 -6.6525137e-10 1.4285385e-09 1.4925339e-09 -127.46352 0 Loop time of 1.84399 on 1 procs for 1187 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.455818798 -127.463522445 -127.463522445 Force two-norm initial, final = 1.15333 4.59557e-12 Force max component initial, final = 1.12486 3.07825e-12 Final line search alpha, max atom move = 1 3.07825e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 78.88 Neigh | 0.14235 | 0.14235 | 0.14235 | 0.0 | 7.72 Comm | 0.068877 | 0.068877 | 0.068877 | 0.0 | 3.74 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.02 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.07 Other | | 0.1766 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 445.897 Neighbor list builds = 139 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 : 1094039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094039 -127.54023 -127.54023 -199.64908 7.582177 1.6398255 -608.16925 -127.54023 0 1094100 -127.54948 -127.54948 21.153023 40.361195 30.624528 -7.5266543 -127.54948 0 1094200 -127.54995 -127.54995 -0.20736602 -0.38446671 -0.89042661 0.65279526 -127.54995 0 1094300 -127.54996 -127.54996 0.39479645 0.42756875 0.52549067 0.23132994 -127.54996 0 1094400 -127.54996 -127.54996 0.037602773 0.036695945 0.036898524 0.039213851 -127.54996 0 1094500 -127.54996 -127.54996 -0.00989656 -0.0059348133 -0.0089481749 -0.014806692 -127.54996 0 1094600 -127.54996 -127.54996 2.1093088e-06 -1.9065905e-05 2.1715119e-05 3.678713e-06 -127.54996 0 1094700 -127.54996 -127.54996 2.1296912e-07 2.4032704e-07 1.2596383e-07 2.726165e-07 -127.54996 0 1094800 -127.54996 -127.54996 3.3469902e-09 -7.8269233e-08 -1.0892132e-08 9.9202336e-08 -127.54996 0 1094871 -127.54996 -127.54996 9.1235882e-09 3.4852742e-09 6.9303375e-09 1.6955153e-08 -127.54996 0 Loop time of 1.30806 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 = -127.540228193 -127.549956595 -127.549956595 Force two-norm initial, final = 1.28507 3.94895e-11 Force max component initial, final = 1.25363 3.49509e-11 Final line search alpha, max atom move = 1 3.49509e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99342 | 0.99342 | 0.99342 | 0.0 | 75.95 Neigh | 0.14291 | 0.14291 | 0.14291 | 0.0 | 10.93 Comm | 0.050663 | 0.050663 | 0.050663 | 0.0 | 3.87 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.07 Other | | 0.1199 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 143 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094871 -127.63507 -127.63507 -216.33572 -5.1085306 7.8061174 -651.70475 -127.63507 0 1094900 -127.6454 -127.6454 12.571543 1.9244924 26.29828 9.4918562 -127.6454 0 1095000 -127.64656 -127.64656 0.41644487 0.6747821 -2.9066236 3.4811761 -127.64656 0 1095100 -127.64659 -127.64659 -1.4709548 -2.0238208 -0.92705883 -1.4619849 -127.64659 0 1095200 -127.6466 -127.6466 -0.039870564 0.30935395 -0.55235725 0.12339161 -127.6466 0 1095300 -127.6466 -127.6466 -0.023222097 0.0057877945 0.13926323 -0.21471731 -127.6466 0 1095400 -127.6466 -127.6466 -0.00033478851 -0.0010739429 -0.00039339474 0.00046297209 -127.6466 0 1095500 -127.6466 -127.6466 -3.3592203e-05 0.00015432303 -4.4580672e-05 -0.00021051897 -127.6466 0 1095600 -127.6466 -127.6466 1.4236294e-05 1.2275779e-05 1.421064e-05 1.6222463e-05 -127.6466 0 1095700 -127.6466 -127.6466 7.179627e-09 -1.103467e-09 6.5199276e-09 1.612242e-08 -127.6466 0 1095714 -127.6466 -127.6466 4.3976691e-08 1.5878131e-08 4.652287e-08 6.9529073e-08 -127.6466 0 Loop time of 1.33823 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.635066405 -127.646596705 -127.646596705 Force two-norm initial, final = 1.37765 1.76024e-10 Force max component initial, final = 1.34259 1.43245e-10 Final line search alpha, max atom move = 1 1.43245e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99805 | 0.99805 | 0.99805 | 0.0 | 74.58 Neigh | 0.16617 | 0.16617 | 0.16617 | 0.0 | 12.42 Comm | 0.05263 | 0.05263 | 0.05263 | 0.0 | 3.93 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.07 Other | | 0.1202 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51812 ave 51812 max 51812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51812 Ave neighs/atom = 446.655 Neighbor list builds = 172 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095714 -127.73788 -127.73788 -229.8632 -27.578749 15.898253 -677.90911 -127.73788 0 1095800 -127.75037 -127.75037 5.8472468 15.018307 20.521368 -17.997935 -127.75037 0 1095900 -127.75069 -127.75069 -0.14734168 0.29803009 -1.7028206 0.96276547 -127.75069 0 1096000 -127.7507 -127.7507 -0.25807607 -0.20799514 0.26526117 -0.83149424 -127.7507 0 1096100 -127.7507 -127.7507 -0.18916141 -0.31414117 0.05206728 -0.30541035 -127.7507 0 1096200 -127.7507 -127.7507 0.1366017 0.19697952 0.065722434 0.14710317 -127.7507 0 1096300 -127.7507 -127.7507 -0.031811573 -0.070434504 -0.022708926 -0.0022912893 -127.7507 0 1096400 -127.7507 -127.7507 0.00028170894 0.0016006362 0.00069498366 -0.0014504931 -127.7507 0 1096500 -127.7507 -127.7507 -1.6972588e-05 -1.3736751e-05 -2.1619823e-05 -1.556119e-05 -127.7507 0 1096564 -127.7507 -127.7507 2.323843e-06 7.7669799e-07 2.4115326e-06 3.7832985e-06 -127.7507 0 Loop time of 1.37856 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.737880675 -127.75070075 -127.75070075 Force two-norm initial, final = 1.43469 9.40458e-09 Force max component initial, final = 1.39572 7.78984e-09 Final line search alpha, max atom move = 1 7.78984e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0404 | 1.0404 | 1.0404 | 0.0 | 75.47 Neigh | 0.15428 | 0.15428 | 0.15428 | 0.0 | 11.19 Comm | 0.054789 | 0.054789 | 0.054789 | 0.0 | 3.97 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.07 Other | | 0.1279 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51780 ave 51780 max 51780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51780 Ave neighs/atom = 446.379 Neighbor list builds = 153 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 : 1096564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096564 -127.84396 -127.84396 -230.65872 -53.950714 31.386126 -669.41158 -127.84396 0 1096600 -127.85575 -127.85575 -47.361318 -105.69588 -95.025218 58.637146 -127.85575 0 1096700 -127.8566 -127.8566 17.853952 6.5270642 21.95306 25.081732 -127.8566 0 1096800 -127.85666 -127.85666 -1.1030623 -2.0441036 -1.276295 0.011211702 -127.85666 0 1096900 -127.85666 -127.85666 -0.23366573 -1.701895 -0.81764174 1.8185396 -127.85666 0 1097000 -127.85666 -127.85666 0.099200222 -0.049465141 0.41520988 -0.068144072 -127.85666 0 1097100 -127.85666 -127.85666 -0.05132316 -0.047098881 -0.12637282 0.019502221 -127.85666 0 1097200 -127.85666 -127.85666 0.10444922 0.20437707 -0.038027949 0.14699855 -127.85666 0 1097300 -127.85666 -127.85666 0.00027724897 0.038855881 -0.02845597 -0.009568164 -127.85666 0 1097400 -127.85666 -127.85666 2.2723419e-05 3.2331878e-05 5.442962e-07 3.5294083e-05 -127.85666 0 1097500 -127.85666 -127.85666 2.3481491e-09 -5.3943036e-10 7.1293901e-09 4.5448739e-10 -127.85666 0 1097594 -127.85666 -127.85666 -1.5596007e-09 -8.8973554e-10 2.190009e-10 -4.0080676e-09 -127.85666 0 Loop time of 1.64459 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.843961147 -127.856658379 -127.856658379 Force two-norm initial, final = 1.42151 9.10287e-12 Force max component initial, final = 1.37736 8.24766e-12 Final line search alpha, max atom move = 1 8.24766e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2616 | 1.2616 | 1.2616 | 0.0 | 76.71 Neigh | 0.16222 | 0.16222 | 0.16222 | 0.0 | 9.86 Comm | 0.064034 | 0.064034 | 0.064034 | 0.0 | 3.89 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.07 Other | | 0.1553 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51839 ave 51839 max 51839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51839 Ave neighs/atom = 446.888 Neighbor list builds = 159 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097594 -127.94452 -127.94452 -216.28913 -88.278931 52.098493 -612.68696 -127.94452 0 1097600 -127.95168 -127.95168 -91.326347 -61.410391 -75.193426 -137.37522 -127.95168 0 1097700 -127.95525 -127.95525 -1.379689 -4.4192849 -2.0322036 2.3124215 -127.95525 0 1097800 -127.95529 -127.95529 -0.44143306 -0.15685394 -0.4669906 -0.70045463 -127.95529 0 1097900 -127.95529 -127.95529 1.2782959 0.67840586 1.9305979 1.2258839 -127.95529 0 1098000 -127.95529 -127.95529 -0.0094518108 -0.015586558 -0.01777208 0.0050032053 -127.95529 0 1098100 -127.95529 -127.95529 -0.031133657 -0.063049333 -0.0071013059 -0.023250334 -127.95529 0 1098200 -127.95529 -127.95529 -0.00069514745 -0.0017152401 0.0025886031 -0.0029588054 -127.95529 0 1098300 -127.95529 -127.95529 -1.3727925e-06 -1.3047703e-06 -7.5434873e-07 -2.0592585e-06 -127.95529 0 1098400 -127.95529 -127.95529 -2.49779e-08 -6.8146044e-08 -3.459112e-08 2.7803465e-08 -127.95529 0 1098476 -127.95529 -127.95529 3.119007e-10 4.4949723e-10 -5.0849919e-10 9.9470407e-10 -127.95529 0 Loop time of 1.37586 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 = -127.944519631 -127.95529409 -127.95529409 Force two-norm initial, final = 1.31304 4.28696e-12 Force max component initial, final = 1.25989 2.04568e-12 Final line search alpha, max atom move = 1 2.04568e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0673 | 1.0673 | 1.0673 | 0.0 | 77.57 Neigh | 0.12573 | 0.12573 | 0.12573 | 0.0 | 9.14 Comm | 0.052548 | 0.052548 | 0.052548 | 0.0 | 3.82 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.07 Other | | 0.1291 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098476 -128.02776 -128.02776 -175.97374 -122.4691 83.033437 -488.48555 -128.02776 0 1098500 -128.03375 -128.03375 10.332727 20.901475 9.1552046 0.94150142 -128.03375 0 1098600 -128.03457 -128.03457 -7.3443386 -2.1732412 -10.860431 -8.9993439 -128.03457 0 1098700 -128.03462 -128.03462 -0.094108236 -0.68178731 0.041586039 0.35787657 -128.03462 0 1098800 -128.03462 -128.03462 0.052923477 0.33083456 0.19788203 -0.36994616 -128.03462 0 1098900 -128.03462 -128.03462 -0.058412916 -0.036188404 -0.57685813 0.43780778 -128.03462 0 1099000 -128.03462 -128.03462 0.11521878 0.20599785 0.10669186 0.032966639 -128.03462 0 1099100 -128.03462 -128.03462 -0.021583106 0.052024763 3.2078591e-05 -0.11680616 -128.03462 0 1099200 -128.03462 -128.03462 0.01112939 0.015276695 0.016123064 0.0019884114 -128.03462 0 1099300 -128.03462 -128.03462 -2.8809455e-05 -0.0001338803 -0.00039012124 0.00043757318 -128.03462 0 1099400 -128.03462 -128.03462 -1.2830036e-05 -8.6156067e-06 -1.5879298e-05 -1.3995204e-05 -128.03462 0 1099500 -128.03462 -128.03462 -1.6638025e-07 1.8339253e-06 -3.2728991e-07 -2.0057761e-06 -128.03462 0 1099539 -128.03462 -128.03462 2.9486951e-09 2.1930112e-08 -2.3890964e-08 1.0806937e-08 -128.03462 0 Loop time of 1.6804 on 1 procs for 1063 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.027763633 -128.034622992 -128.034622992 Force two-norm initial, final = 1.07766 1.19633e-10 Force max component initial, final = 1.00395 4.90746e-11 Final line search alpha, max atom move = 1 4.90746e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3109 | 1.3109 | 1.3109 | 0.0 | 78.01 Neigh | 0.14374 | 0.14374 | 0.14374 | 0.0 | 8.55 Comm | 0.063999 | 0.063999 | 0.063999 | 0.0 | 3.81 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.07 Other | | 0.1602 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51855 ave 51855 max 51855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51855 Ave neighs/atom = 447.026 Neighbor list builds = 144 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099539 -128.08094 -128.08094 -119.57616 -160.39862 114.74008 -313.06993 -128.08094 0 1099600 -128.08349 -128.08349 17.814694 21.076297 26.594691 5.7730948 -128.08349 0 1099700 -128.08362 -128.08362 -5.4949426 -13.299141 -3.1128813 -0.072804937 -128.08362 0 1099800 -128.08363 -128.08363 -0.37564262 -0.47958886 0.33077813 -0.97811713 -128.08363 0 1099900 -128.08363 -128.08363 -0.31462329 -0.37076325 -0.25001558 -0.32309106 -128.08363 0 1100000 -128.08363 -128.08363 0.06405276 0.19948361 -0.016126278 0.008800948 -128.08363 0 1100100 -128.08363 -128.08363 -0.016413892 -0.0005775121 -0.037140868 -0.011523296 -128.08363 0 1100119 -128.08363 -128.08363 0.00082867343 0.008692514 -0.011383899 0.0051774051 -128.08363 0 Loop time of 1.03958 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 = -128.080944186 -128.083631905 -128.083631905 Force two-norm initial, final = 0.775993 5.2448e-05 Force max component initial, final = 0.643165 2.33759e-05 Final line search alpha, max atom move = 1 2.33759e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72952 | 0.72952 | 0.72952 | 0.0 | 70.17 Neigh | 0.17621 | 0.17621 | 0.17621 | 0.0 | 16.95 Comm | 0.041864 | 0.041864 | 0.041864 | 0.0 | 4.03 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.07 Other | | 0.09102 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 167 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100119 -128.09739 -128.09739 -33.818055 -164.67676 150.51576 -87.293164 -128.09739 0 1100200 -128.09767 -128.09767 0.53198807 0.49330832 0.60161912 0.50103677 -128.09767 0 1100300 -128.09767 -128.09767 -0.092972194 -0.029307579 -0.14076541 -0.1088436 -128.09767 0 1100400 -128.09767 -128.09767 -0.025615284 0.0099115199 0.0070402617 -0.093797634 -128.09767 0 1100500 -128.09767 -128.09767 0.00011807956 0.00185734 -0.00097817318 -0.00052492812 -128.09767 0 1100600 -128.09767 -128.09767 7.0434801e-06 1.8680398e-05 5.6190287e-06 -3.1689864e-06 -128.09767 0 1100700 -128.09767 -128.09767 5.6376601e-09 -4.7821803e-08 4.5210008e-08 1.9524775e-08 -128.09767 0 1100736 -128.09767 -128.09767 -6.0715354e-09 -3.8597359e-09 -8.5566237e-09 -5.7982465e-09 -128.09767 0 Loop time of 0.903115 on 1 procs for 617 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 = -128.097386566 -128.097670674 -128.097670674 Force two-norm initial, final = 0.494096 2.94345e-11 Force max component initial, final = 0.338222 1.75684e-11 Final line search alpha, max atom move = 1 1.75684e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73839 | 0.73839 | 0.73839 | 0.0 | 81.76 Neigh | 0.043067 | 0.043067 | 0.043067 | 0.0 | 4.77 Comm | 0.031923 | 0.031923 | 0.031923 | 0.0 | 3.53 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.08 Other | | 0.08889 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 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 : 1100736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100736 -128.08086 -128.08086 39.661398 -161.09767 170.62264 109.45922 -128.08086 0 1100800 -128.08125 -128.08125 1.0435847 18.832905 -3.3787617 -12.323389 -128.08125 0 1100900 -128.08126 -128.08126 0.25488742 0.32547486 0.0080566753 0.43113072 -128.08126 0 1101000 -128.08126 -128.08126 -0.15102035 0.061105349 0.012647955 -0.52681437 -128.08126 0 1101100 -128.08126 -128.08126 -0.04805705 -0.020037699 -0.089080495 -0.035052955 -128.08126 0 1101200 -128.08126 -128.08126 0.0016122136 -0.0034777092 0.0040563811 0.004257969 -128.08126 0 1101283 -128.08126 -128.08126 -2.9548778e-06 -1.3248392e-06 -7.7107131e-06 1.7091908e-07 -128.08126 0 Loop time of 0.872383 on 1 procs for 547 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 = -128.080864853 -128.081259277 -128.081259277 Force two-norm initial, final = 0.534774 7.36862e-08 Force max component initial, final = 0.35041 1.58331e-08 Final line search alpha, max atom move = 1 1.58331e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7169 | 0.7169 | 0.7169 | 0.0 | 82.18 Neigh | 0.040362 | 0.040362 | 0.040362 | 0.0 | 4.63 Comm | 0.029064 | 0.029064 | 0.029064 | 0.0 | 3.33 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.07 Other | | 0.0853 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 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 : 1101283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101283 -128.04347 -128.04347 94.429162 -142.36726 177.87735 247.7774 -128.04347 0 1101300 -128.04476 -128.04476 -49.550042 -81.09556 14.581789 -82.136355 -128.04476 0 1101400 -128.04505 -128.04505 1.2594096 2.9702721 3.5899564 -2.7819998 -128.04505 0 1101500 -128.04505 -128.04505 0.042732283 0.48169737 0.47971177 -0.8332123 -128.04505 0 1101600 -128.04505 -128.04505 0.25000875 0.2617913 0.30982828 0.17840668 -128.04505 0 1101700 -128.04505 -128.04505 -0.00053808701 -0.018534009 0.0016048696 0.015314879 -128.04505 0 1101800 -128.04505 -128.04505 -0.0014947019 -0.0035872274 -0.0015610367 0.00066415847 -128.04505 0 1101900 -128.04505 -128.04505 6.4430515e-05 -3.4268093e-05 9.1467159e-05 0.00013609248 -128.04505 0 1102000 -128.04505 -128.04505 -2.3900812e-06 -6.1713706e-07 3.2284362e-07 -6.8759501e-06 -128.04505 0 1102100 -128.04505 -128.04505 -2.0499642e-09 1.2577231e-09 -1.4664669e-09 -5.941149e-09 -128.04505 0 1102154 -128.04505 -128.04505 1.508471e-10 1.4131595e-10 2.5796658e-09 -2.2684404e-09 -128.04505 0 Loop time of 1.36403 on 1 procs for 871 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 = -128.043470073 -128.045054128 -128.045054128 Force two-norm initial, final = 0.702793 9.12086e-12 Force max component initial, final = 0.508904 5.29831e-12 Final line search alpha, max atom move = 1 5.29831e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1108 | 1.1108 | 1.1108 | 0.0 | 81.44 Neigh | 0.06907 | 0.06907 | 0.06907 | 0.0 | 5.06 Comm | 0.048803 | 0.048803 | 0.048803 | 0.0 | 3.58 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.07 Other | | 0.1341 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1102154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102154 -127.99792 -127.99792 116.01525 -120.5384 159.46641 309.11775 -127.99792 0 1102200 -128.00015 -128.00015 5.9968559 9.7163455 3.6698614 4.6043608 -128.00015 0 1102300 -128.00029 -128.00029 -0.47832162 -2.017004 2.4916342 -1.909595 -128.00029 0 1102400 -128.0003 -128.0003 -0.52469888 -0.018761932 -1.4629478 -0.092386928 -128.0003 0 1102500 -128.0003 -128.0003 -0.14070287 -0.0033137017 -0.49749806 0.078703136 -128.0003 0 1102600 -128.0003 -128.0003 0.0065883718 0.031368589 -0.0072299844 -0.0043734894 -128.0003 0 1102700 -128.0003 -128.0003 -0.0064273371 -0.0068200892 0.012903568 -0.02536549 -128.0003 0 1102800 -128.0003 -128.0003 -0.0015818402 -0.0042013098 -0.00024697792 -0.000297233 -128.0003 0 1102900 -128.0003 -128.0003 -1.3827357e-06 1.0138281e-05 -7.4639504e-06 -6.822538e-06 -128.0003 0 1102972 -128.0003 -128.0003 1.7230735e-08 2.2662902e-07 -2.4346627e-07 6.8529462e-08 -128.0003 0 Loop time of 1.33032 on 1 procs for 818 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 = -127.997921462 -128.000296405 -128.000296405 Force two-norm initial, final = 0.77247 7.41576e-10 Force max component initial, final = 0.63501 5.00197e-10 Final line search alpha, max atom move = 1 5.00197e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 78.64 Neigh | 0.10622 | 0.10622 | 0.10622 | 0.0 | 7.98 Comm | 0.048443 | 0.048443 | 0.048443 | 0.0 | 3.64 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.07 Other | | 0.1283 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 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 : 1102972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102972 -127.95306 -127.95306 117.4341 -99.439212 136.32004 315.42147 -127.95306 0 1103000 -127.95523 -127.95523 9.0295855 -1.5639848 11.572148 17.080593 -127.95523 0 1103100 -127.95543 -127.95543 -1.3439739 -4.4310388 0.7154945 -0.31637748 -127.95543 0 1103200 -127.95544 -127.95544 0.28433193 0.27239603 0.6794745 -0.098874755 -127.95544 0 1103300 -127.95544 -127.95544 0.12485592 0.18300299 0.4113304 -0.21976563 -127.95544 0 1103400 -127.95544 -127.95544 -0.02471133 -0.020012728 -0.019994037 -0.034127225 -127.95544 0 1103500 -127.95544 -127.95544 0.0021384487 -0.00045773235 0.0092588978 -0.0023858195 -127.95544 0 1103600 -127.95544 -127.95544 0.00087364981 0.0008260034 0.00092461984 0.00087032619 -127.95544 0 1103700 -127.95544 -127.95544 4.3716354e-05 -8.748382e-06 -1.0626748e-05 0.00015052419 -127.95544 0 1103800 -127.95544 -127.95544 5.5273065e-08 4.9306902e-08 5.6498607e-08 6.0013687e-08 -127.95544 0 1103848 -127.95544 -127.95544 -2.5258976e-09 -4.0059982e-09 -1.4401825e-09 -2.1315122e-09 -127.95544 0 Loop time of 1.47033 on 1 procs for 876 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 = -127.95306416 -127.955437599 -127.955437599 Force two-norm initial, final = 0.751898 1.14867e-11 Force max component initial, final = 0.648111 8.23439e-12 Final line search alpha, max atom move = 1 8.23439e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1675 | 1.1675 | 1.1675 | 0.0 | 79.40 Neigh | 0.08613 | 0.08613 | 0.08613 | 0.0 | 5.86 Comm | 0.069319 | 0.069319 | 0.069319 | 0.0 | 4.71 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.08 Other | | 0.146 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1103848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103848 -127.91411 -127.91411 104.50051 -75.118339 111.32297 277.29689 -127.91411 0 1103900 -127.91588 -127.91588 -3.1549688 -5.2814013 -2.2719095 -1.9115956 -127.91588 0 1104000 -127.91595 -127.91595 0.47308643 0.53357548 0.74221194 0.14347188 -127.91595 0 1104100 -127.91595 -127.91595 -0.40726803 -1.2970269 -0.10878288 0.18400575 -127.91595 0 1104200 -127.91595 -127.91595 -0.30955443 -0.47143963 -0.19265196 -0.26457169 -127.91595 0 1104300 -127.91595 -127.91595 -0.002245382 -0.0047813169 -0.0015884805 -0.00036634871 -127.91595 0 1104345 -127.91595 -127.91595 0.0027847884 -0.014226733 -0.0018799257 0.024461024 -127.91595 0 Loop time of 0.853305 on 1 procs for 497 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 = -127.91411221 -127.915954499 -127.915954499 Force two-norm initial, final = 0.648354 6.03006e-05 Force max component initial, final = 0.56991 5.02713e-05 Final line search alpha, max atom move = 1 5.02713e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64175 | 0.64175 | 0.64175 | 0.0 | 75.21 Neigh | 0.092983 | 0.092983 | 0.092983 | 0.0 | 10.90 Comm | 0.03288 | 0.03288 | 0.03288 | 0.0 | 3.85 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.07 Other | | 0.08493 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1104345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104345 -127.88383 -127.88383 79.926151 -55.477351 79.831463 215.42434 -127.88383 0 1104400 -127.88491 -127.88491 1.2071347 -5.9910633 8.6488934 0.96357412 -127.88491 0 1104500 -127.88495 -127.88495 0.65400995 0.61951908 0.32016627 1.0223445 -127.88495 0 1104600 -127.88495 -127.88495 0.12532361 0.31556135 0.079338755 -0.018929293 -127.88495 0 1104700 -127.88495 -127.88495 0.042046264 0.044296352 0.051263988 0.030578452 -127.88495 0 1104800 -127.88495 -127.88495 -0.0082156729 -0.0067423768 -0.0051170305 -0.012787611 -127.88495 0 1104900 -127.88495 -127.88495 -0.00012822301 -0.0027533293 0.00030291039 0.0020657498 -127.88495 0 1105000 -127.88495 -127.88495 0.00016784955 8.1170602e-05 0.00020621257 0.00021616546 -127.88495 0 1105065 -127.88495 -127.88495 -1.0700119e-08 2.1298949e-07 -2.7545845e-07 3.0368604e-08 -127.88495 0 Loop time of 1.20789 on 1 procs for 720 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 = -127.883825612 -127.884952461 -127.884952461 Force two-norm initial, final = 0.497795 1.63366e-09 Force max component initial, final = 0.442843 5.66332e-10 Final line search alpha, max atom move = 1 5.66332e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93966 | 0.93966 | 0.93966 | 0.0 | 77.79 Neigh | 0.10253 | 0.10253 | 0.10253 | 0.0 | 8.49 Comm | 0.053506 | 0.053506 | 0.053506 | 0.0 | 4.43 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.07 Other | | 0.1112 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105065 -127.86369 -127.86369 55.347882 -33.157128 53.583512 145.61726 -127.86369 0 1105100 -127.86416 -127.86416 10.061225 17.940733 -8.5363959 20.779339 -127.86416 0 1105200 -127.8642 -127.8642 0.53307702 0.3115686 0.83827542 0.44938703 -127.8642 0 1105300 -127.86421 -127.86421 -0.00038644123 0.13460848 0.089257008 -0.22502481 -127.86421 0 1105400 -127.86421 -127.86421 -0.065412382 -0.083179478 -0.06440935 -0.048648317 -127.86421 0 1105500 -127.86421 -127.86421 -0.0090421254 -0.0067776635 -0.010442622 -0.0099060904 -127.86421 0 1105600 -127.86421 -127.86421 -3.2134908e-05 -0.00015159922 0.00010157127 -4.6376769e-05 -127.86421 0 1105700 -127.86421 -127.86421 -1.3026704e-07 -3.1739151e-08 -2.5809442e-07 -1.0096754e-07 -127.86421 0 1105800 -127.86421 -127.86421 -1.5531163e-09 2.1533455e-09 -1.6574352e-09 -5.1552593e-09 -127.86421 0 1105876 -127.86421 -127.86421 -1.4375878e-09 -2.2036743e-09 -3.9044768e-09 1.7953878e-09 -127.86421 0 Loop time of 1.34864 on 1 procs for 811 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 = -127.863694944 -127.864207676 -127.864207676 Force two-norm initial, final = 0.334138 1.06386e-11 Force max component initial, final = 0.299393 8.02852e-12 Final line search alpha, max atom move = 1 8.02852e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 78.06 Neigh | 0.10404 | 0.10404 | 0.10404 | 0.0 | 7.71 Comm | 0.057745 | 0.057745 | 0.057745 | 0.0 | 4.28 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.07 Other | | 0.1329 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1105876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105876 -127.85449 -127.85449 25.268471 -17.459747 24.860515 68.404644 -127.85449 0 1105900 -127.85459 -127.85459 -0.72125648 -0.059975339 0.2045519 -2.308346 -127.85459 0 1106000 -127.85461 -127.85461 -1.1530051 -1.486364 -0.15275504 -1.8198963 -127.85461 0 1106100 -127.85461 -127.85461 0.4675584 0.28130901 0.55319089 0.56817531 -127.85461 0 1106200 -127.85461 -127.85461 0.19003815 0.083627663 0.28482983 0.20165694 -127.85461 0 1106300 -127.85461 -127.85461 -0.02053264 -0.027109547 -0.0646231 0.030134727 -127.85461 0 1106400 -127.85461 -127.85461 3.20571e-05 0.0016209528 -0.00054987032 -0.00097491117 -127.85461 0 1106500 -127.85461 -127.85461 -3.7255791e-06 -3.2375226e-05 -1.17488e-06 2.2373368e-05 -127.85461 0 1106584 -127.85461 -127.85461 2.5195757e-07 -1.6749552e-05 1.0662249e-05 6.8431762e-06 -127.85461 0 Loop time of 1.06601 on 1 procs for 708 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.854494055 -127.854607123 -127.854607123 Force two-norm initial, final = 0.157539 4.38775e-08 Force max component initial, final = 0.140659 3.44442e-08 Final line search alpha, max atom move = 1 3.44442e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8727 | 0.8727 | 0.8727 | 0.0 | 81.87 Neigh | 0.046689 | 0.046689 | 0.046689 | 0.0 | 4.38 Comm | 0.038946 | 0.038946 | 0.038946 | 0.0 | 3.65 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.08 Other | | 0.1066 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 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 : 1106584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106584 -127.85634 -127.85634 -4.9862938 0.6838043 -4.1713516 -11.471334 -127.85634 0 1106600 -127.85634 -127.85634 1.7305697 0.70516339 3.9417646 0.54478096 -127.85634 0 1106700 -127.85634 -127.85634 -0.17958637 -0.20427144 0.077335544 -0.41182322 -127.85634 0 1106800 -127.85634 -127.85634 -0.10896555 0.043864227 -0.054670779 -0.31609011 -127.85634 0 1106900 -127.85634 -127.85634 -0.079396237 -0.2215978 0.049729111 -0.066320019 -127.85634 0 1107000 -127.85634 -127.85634 -0.00022220903 -0.003192413 -0.0026265619 0.0051523478 -127.85634 0 1107100 -127.85634 -127.85634 0.0035346949 0.0034829253 0.0044926451 0.0026285143 -127.85634 0 1107200 -127.85634 -127.85634 -2.2311085e-05 -5.3363487e-06 1.9704973e-06 -6.3567402e-05 -127.85634 0 1107300 -127.85634 -127.85634 -7.0373652e-07 -9.4638326e-06 9.1651537e-06 -1.8125307e-06 -127.85634 0 1107400 -127.85634 -127.85634 6.7090684e-09 -3.0549346e-10 2.9125474e-08 -8.692775e-09 -127.85634 0 1107500 -127.85634 -127.85634 1.1999925e-09 2.9796254e-09 1.4127817e-09 -7.9242973e-10 -127.85634 0 1107520 -127.85634 -127.85634 -3.9665351e-10 -1.6096236e-10 9.2639923e-10 -1.9553974e-09 -127.85634 0 Loop time of 1.23522 on 1 procs for 936 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.856336673 -127.85633962 -127.85633962 Force two-norm initial, final = 0.0256795 4.89398e-12 Force max component initial, final = 0.0235895 4.02105e-12 Final line search alpha, max atom move = 1 4.02105e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0622 | 1.0622 | 1.0622 | 0.0 | 85.99 Neigh | 0.005079 | 0.005079 | 0.005079 | 0.0 | 0.41 Comm | 0.043056 | 0.043056 | 0.043056 | 0.0 | 3.49 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.08 Other | | 0.1236 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107520 -127.86921 -127.86921 -33.459748 18.797825 -30.593942 -88.583127 -127.86921 0 1107600 -127.8694 -127.8694 -4.7828888 -2.917483 -11.906925 0.47574133 -127.8694 0 1107700 -127.8694 -127.8694 0.05429872 -0.23024432 0.081256419 0.31188406 -127.8694 0 1107800 -127.8694 -127.8694 -1.0333719 -1.4151643 -0.75871248 -0.92623902 -127.8694 0 1107900 -127.8694 -127.8694 -0.017724726 -0.02466797 -0.00022069478 -0.028285513 -127.8694 0 1108000 -127.8694 -127.8694 -1.5004269e-05 9.2779579e-05 -6.339487e-05 -7.4397516e-05 -127.8694 0 1108100 -127.8694 -127.8694 -2.5510598e-06 -9.6345014e-06 -6.889585e-05 7.0877172e-05 -127.8694 0 1108200 -127.8694 -127.8694 -2.9465035e-08 6.7611276e-07 -4.4417848e-07 -3.2032938e-07 -127.8694 0 1108223 -127.8694 -127.8694 2.6437158e-07 1.5207829e-07 4.2800135e-07 2.1303511e-07 -127.8694 0 Loop time of 0.987676 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.86921202 -127.869404087 -127.869404087 Force two-norm initial, final = 0.201184 1.10124e-09 Force max component initial, final = 0.182159 8.80069e-10 Final line search alpha, max atom move = 1 8.80069e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8028 | 0.8028 | 0.8028 | 0.0 | 81.28 Neigh | 0.053655 | 0.053655 | 0.053655 | 0.0 | 5.43 Comm | 0.036474 | 0.036474 | 0.036474 | 0.0 | 3.69 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.08 Other | | 0.0938 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 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 : 1108223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108223 -127.89275 -127.89275 -56.048286 43.619286 -55.574708 -156.18944 -127.89275 0 1108300 -127.89337 -127.89337 -3.307352 -5.1267323 -2.2717068 -2.5236171 -127.89337 0 1108400 -127.89339 -127.89339 -0.13638913 0.51763763 -0.67331676 -0.25348825 -127.89339 0 1108500 -127.89339 -127.89339 0.0011118789 0.093250334 -0.035760646 -0.054154052 -127.89339 0 1108555 -127.89339 -127.89339 -0.00035997022 0.0023404325 -0.0016853885 -0.0017349547 -127.89339 0 Loop time of 0.521492 on 1 procs for 332 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.892752735 -127.893385196 -127.893385196 Force two-norm initial, final = 0.36098 9.92226e-06 Force max component initial, final = 0.321159 4.81159e-06 Final line search alpha, max atom move = 1 4.81159e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37911 | 0.37911 | 0.37911 | 0.0 | 72.70 Neigh | 0.075931 | 0.075931 | 0.075931 | 0.0 | 14.56 Comm | 0.020688 | 0.020688 | 0.020688 | 0.0 | 3.97 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.06 Other | | 0.04539 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 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 : 1108555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108555 -127.92603 -127.92603 -82.397862 55.039378 -81.746326 -220.48664 -127.92603 0 1108600 -127.9272 -127.9272 -4.772837 6.5166362 -7.1769005 -13.658247 -127.9272 0 1108700 -127.9273 -127.9273 0.69953061 1.1173241 0.24626953 0.73499822 -127.9273 0 1108800 -127.9273 -127.9273 -0.040018289 -0.2937919 0.58029374 -0.40655671 -127.9273 0 1108900 -127.9273 -127.9273 0.033512358 0.44382695 -0.34901947 0.0057295993 -127.9273 0 1109000 -127.9273 -127.9273 0.02366985 0.02922314 0.037553714 0.0042326945 -127.9273 0 1109100 -127.9273 -127.9273 0.00081249925 0.0021727013 0.0010863832 -0.00082158676 -127.9273 0 1109200 -127.9273 -127.9273 6.788954e-07 1.9545792e-06 1.0776235e-06 -9.9551655e-07 -127.9273 0 1109300 -127.9273 -127.9273 8.8279765e-09 -3.2786556e-08 8.724365e-09 5.054612e-08 -127.9273 0 1109400 -127.9273 -127.9273 8.4944376e-09 2.3524856e-08 3.7441864e-09 -1.785729e-09 -127.9273 0 1109445 -127.9273 -127.9273 -1.1062713e-09 -5.2075755e-10 -2.8597052e-09 6.1648818e-11 -127.9273 0 Loop time of 1.3329 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.926033494 -127.927299157 -127.927299157 Force two-norm initial, final = 0.508385 6.78346e-12 Force max component initial, final = 0.453309 5.87853e-12 Final line search alpha, max atom move = 1 5.87853e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 78.80 Neigh | 0.10263 | 0.10263 | 0.10263 | 0.0 | 7.70 Comm | 0.051283 | 0.051283 | 0.051283 | 0.0 | 3.85 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.07 Other | | 0.1275 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52013 ave 52013 max 52013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52013 Ave neighs/atom = 448.388 Neighbor list builds = 106 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 : 1109445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109445 -127.96714 -127.96714 -98.171579 75.967851 -105.56976 -264.91283 -127.96714 0 1109500 -127.96893 -127.96893 1.1467207 -8.1025588 8.9824718 2.5602492 -127.96893 0 1109600 -127.96903 -127.96903 0.74476181 1.0633918 0.81997353 0.3509201 -127.96903 0 1109700 -127.96903 -127.96903 0.085230552 0.019233667 0.096978491 0.1394795 -127.96903 0 1109800 -127.96903 -127.96903 0.013244902 0.014076912 0.01655288 0.0091049144 -127.96903 0 1109900 -127.96903 -127.96903 0.0073262173 0.0038178604 0.010424574 0.007736218 -127.96903 0 1110000 -127.96903 -127.96903 0.003938097 0.0053354242 0.00039578175 0.0060830849 -127.96903 0 1110100 -127.96903 -127.96903 0.0013946878 0.00032019241 0.0016518317 0.0022120393 -127.96903 0 1110200 -127.96903 -127.96903 -8.5158464e-07 1.4861294e-06 1.1552793e-05 -1.5593676e-05 -127.96903 0 1110292 -127.96903 -127.96903 2.9518302e-08 9.2226932e-08 -1.47959e-08 1.1123873e-08 -127.96903 0 Loop time of 1.23785 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.967138018 -127.969028088 -127.969028088 Force two-norm initial, final = 0.621056 1.93613e-10 Force max component initial, final = 0.544546 1.89517e-10 Final line search alpha, max atom move = 1 1.89517e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98647 | 0.98647 | 0.98647 | 0.0 | 79.69 Neigh | 0.083933 | 0.083933 | 0.083933 | 0.0 | 6.78 Comm | 0.047469 | 0.047469 | 0.047469 | 0.0 | 3.83 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.08 Other | | 0.1188 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52055 ave 52055 max 52055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52055 Ave neighs/atom = 448.75 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110292 -128.01258 -128.01258 -108.50244 95.420493 -128.71534 -292.21247 -128.01258 0 1110300 -128.01409 -128.01409 10.833243 8.6549244 11.327479 12.517325 -128.01409 0 1110400 -128.01485 -128.01485 -0.26005527 -0.074073528 2.2085674 -2.9146597 -128.01485 0 1110500 -128.01487 -128.01487 -0.33081967 0.64005759 -0.59263656 -1.0398801 -128.01487 0 1110600 -128.01488 -128.01488 -0.16334762 -0.2756639 -0.1640195 -0.050359447 -128.01488 0 1110700 -128.01488 -128.01488 -0.076928178 -0.041007307 0.093733852 -0.28351108 -128.01488 0 1110800 -128.01488 -128.01488 -0.15424985 0.02688351 -0.31192883 -0.17770423 -128.01488 0 1110900 -128.01488 -128.01488 -0.032742628 -0.03747006 -0.18060708 0.11984926 -128.01488 0 1111000 -128.01488 -128.01488 -0.003634476 -0.004937223 -0.0027519921 -0.0032142129 -128.01488 0 1111100 -128.01488 -128.01488 0.00012124146 0.00012531146 0.00016363573 7.4777179e-05 -128.01488 0 1111200 -128.01488 -128.01488 9.5857768e-07 6.4682064e-07 8.3506223e-07 1.3938502e-06 -128.01488 0 1111280 -128.01488 -128.01488 -6.0552017e-09 -1.5726189e-08 -8.6037888e-09 6.1643731e-09 -128.01488 0 Loop time of 1.4414 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.012583974 -128.014875681 -128.014875681 Force two-norm initial, final = 0.700161 1.06343e-10 Force max component initial, final = 0.60053 3.23064e-11 Final line search alpha, max atom move = 1 3.23064e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1453 | 1.1453 | 1.1453 | 0.0 | 79.46 Neigh | 0.10301 | 0.10301 | 0.10301 | 0.0 | 7.15 Comm | 0.055557 | 0.055557 | 0.055557 | 0.0 | 3.85 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.08 Other | | 0.1361 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 449.155 Neighbor list builds = 111 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111280 -128.05655 -128.05655 -101.30679 117.19624 -148.64125 -272.47536 -128.05655 0 1111300 -128.05837 -128.05837 -15.28866 -11.241148 -35.191285 0.56645162 -128.05837 0 1111400 -128.05862 -128.05862 -0.56600319 -1.0804861 -2.0673001 1.4497766 -128.05862 0 1111500 -128.05863 -128.05863 0.31393637 -1.6259987 2.6158003 -0.047992453 -128.05863 0 1111600 -128.05863 -128.05863 -0.20906723 -1.6833292 1.1548581 -0.098730669 -128.05863 0 1111700 -128.05863 -128.05863 -0.14924132 -0.026898839 -0.2726938 -0.14813131 -128.05863 0 1111800 -128.05863 -128.05863 -0.1465803 -0.21287126 0.0024474819 -0.22931714 -128.05863 0 1111900 -128.05863 -128.05863 -0.027044339 -0.02069049 -0.031024483 -0.029418043 -128.05863 0 1112000 -128.05863 -128.05863 0.012957141 -0.050495824 0.0040694193 0.085297826 -128.05863 0 1112022 -128.05863 -128.05863 0.0018904404 0.0031736029 -0.0017021959 0.0041999142 -128.05863 0 Loop time of 1.1443 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 = -128.056545052 -128.058627469 -128.058627469 Force two-norm initial, final = 0.695642 2.13287e-05 Force max component initial, final = 0.559832 8.62971e-06 Final line search alpha, max atom move = 1 8.62971e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8943 | 0.8943 | 0.8943 | 0.0 | 78.15 Neigh | 0.096066 | 0.096066 | 0.096066 | 0.0 | 8.40 Comm | 0.043744 | 0.043744 | 0.043744 | 0.0 | 3.82 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.07 Other | | 0.1091 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 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 : 1112022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112022 -128.08964 -128.08964 -74.686277 139.35409 -161.65333 -201.75959 -128.08964 0 1112100 -128.0908 -128.0908 -6.9766032 -1.5687552 -11.59407 -7.7669848 -128.0908 0 1112200 -128.09082 -128.09082 -1.2145943 -0.16670962 -5.2027484 1.7256752 -128.09082 0 1112300 -128.09082 -128.09082 0.12126592 0.11469633 0.1470185 0.10208292 -128.09082 0 1112400 -128.09082 -128.09082 -0.049336028 -0.048896603 -0.12866151 0.029550033 -128.09082 0 1112500 -128.09082 -128.09082 0.0054209816 -0.0015360117 -0.0062015393 0.024000496 -128.09082 0 1112600 -128.09082 -128.09082 -0.0065202728 0.0050747712 -0.0011557551 -0.023479835 -128.09082 0 1112700 -128.09082 -128.09082 -0.0029358958 -0.0020379001 -0.0033943647 -0.0033754226 -128.09082 0 1112800 -128.09082 -128.09082 -2.1055757e-05 -1.8137487e-05 -3.6275678e-05 -8.7541046e-06 -128.09082 0 1112900 -128.09082 -128.09082 -2.5636073e-08 -1.3841537e-07 -1.0171683e-10 6.160887e-08 -128.09082 0 1113000 -128.09082 -128.09082 -4.9301502e-09 -1.1978198e-08 -6.9862104e-09 4.1739575e-09 -128.09082 0 1113046 -128.09082 -128.09082 4.3756226e-09 4.9048648e-09 1.5058485e-09 6.7161544e-09 -128.09082 0 Loop time of 1.42091 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.089636162 -128.090821867 -128.090821867 Force two-norm initial, final = 0.612117 2.12516e-11 Force max component initial, final = 0.414447 1.37968e-11 Final line search alpha, max atom move = 1 1.37968e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 81.50 Neigh | 0.075531 | 0.075531 | 0.075531 | 0.0 | 5.32 Comm | 0.051993 | 0.051993 | 0.051993 | 0.0 | 3.66 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.07 Other | | 0.1341 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52054 ave 52054 max 52054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52054 Ave neighs/atom = 448.741 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113046 -128.09986 -128.09986 -21.084356 159.84352 -163.30315 -59.793442 -128.09986 0 1113100 -128.10004 -128.10004 -0.023122321 -1.377406 -3.8638256 5.1718646 -128.10004 0 1113200 -128.10004 -128.10004 -0.29094445 -1.0099853 -0.083325581 0.2204775 -128.10004 0 1113300 -128.10004 -128.10004 0.076931244 -0.13700115 0.16244959 0.20534528 -128.10004 0 1113400 -128.10004 -128.10004 -0.00015140724 2.7285011e-05 -0.00054405793 6.2551189e-05 -128.10004 0 1113500 -128.10004 -128.10004 3.6450493e-05 0.00027110977 -4.3999792e-05 -0.0001177585 -128.10004 0 1113600 -128.10004 -128.10004 -4.3332696e-05 0.00016148288 -6.1202068e-05 -0.0002302789 -128.10004 0 1113700 -128.10004 -128.10004 -2.2559499e-06 -6.8413671e-06 -3.1704405e-06 3.2439578e-06 -128.10004 0 1113800 -128.10004 -128.10004 4.6232923e-08 4.5992902e-08 -3.8963212e-08 1.3166908e-07 -128.10004 0 1113819 -128.10004 -128.10004 -1.4119918e-08 -1.0445299e-08 -2.5906487e-08 -6.0079674e-09 -128.10004 0 Loop time of 1.08916 on 1 procs for 773 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.099862799 -128.100044243 -128.100044243 Force two-norm initial, final = 0.48611 5.91619e-11 Force max component initial, final = 0.335399 5.32185e-11 Final line search alpha, max atom move = 1 5.32185e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90285 | 0.90285 | 0.90285 | 0.0 | 82.89 Neigh | 0.037031 | 0.037031 | 0.037031 | 0.0 | 3.40 Comm | 0.039531 | 0.039531 | 0.039531 | 0.0 | 3.63 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.08 Other | | 0.1087 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113819 -128.07607 -128.07607 58.023328 171.17358 -150.18512 153.08152 -128.07607 0 1113900 -128.07673 -128.07673 10.251602 24.321976 4.7968679 1.6359628 -128.07673 0 1114000 -128.07674 -128.07674 -0.082216254 0.021187109 -0.17757288 -0.090262992 -128.07674 0 1114100 -128.07674 -128.07674 0.031665894 0.053291039 -0.034923938 0.076630582 -128.07674 0 1114200 -128.07674 -128.07674 -0.30064512 -0.33142763 -0.30251288 -0.26799483 -128.07674 0 1114300 -128.07674 -128.07674 0.0041936906 0.0080319834 0.0042277732 0.00032131513 -128.07674 0 1114371 -128.07674 -128.07674 -0.00029202289 -0.00012248084 -0.00073265468 -2.0933153e-05 -128.07674 0 Loop time of 0.770587 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.076066093 -128.076740177 -128.076740177 Force two-norm initial, final = 0.569046 1.54172e-06 Force max component initial, final = 0.351548 1.50524e-06 Final line search alpha, max atom move = 1 1.50524e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61524 | 0.61524 | 0.61524 | 0.0 | 79.84 Neigh | 0.054691 | 0.054691 | 0.054691 | 0.0 | 7.10 Comm | 0.028859 | 0.028859 | 0.028859 | 0.0 | 3.75 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.07 Other | | 0.07111 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 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 : 1114371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114371 -128.0146 -128.0146 147.98126 164.31817 -124.34336 403.96896 -128.0146 0 1114400 -128.01819 -128.01819 -9.5259844 -13.534671 -11.676582 -3.3667003 -128.01819 0 1114500 -128.01858 -128.01858 -2.4112168 -2.9991446 -4.3413936 0.10688778 -128.01858 0 1114600 -128.01859 -128.01859 -1.4221855 -0.28638862 -0.42178493 -3.5583829 -128.01859 0 1114700 -128.01859 -128.01859 -0.17281844 -0.46084939 1.693635 -1.7512409 -128.01859 0 1114800 -128.01859 -128.01859 -0.021426591 -0.082232917 -0.048289771 0.066242916 -128.01859 0 1114900 -128.01859 -128.01859 -0.0023648072 0.00363539 0.017451644 -0.028181455 -128.01859 0 1115000 -128.01859 -128.01859 -0.0093731288 -0.0069124288 -0.0012937356 -0.019913222 -128.01859 0 1115100 -128.01859 -128.01859 0.00076839802 -0.010477523 0.019267256 -0.0064845392 -128.01859 0 1115200 -128.01859 -128.01859 1.1917001e-05 0.00031211101 0.00012595195 -0.00040231196 -128.01859 0 1115300 -128.01859 -128.01859 1.8167399e-06 6.1298742e-06 -2.695064e-06 2.0154095e-06 -128.01859 0 1115363 -128.01859 -128.01859 -1.0946857e-08 -8.4516262e-09 -9.7415129e-09 -1.4647431e-08 -128.01859 0 Loop time of 1.45854 on 1 procs for 992 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.014598572 -128.01858643 -128.01858643 Force two-norm initial, final = 0.954375 6.46327e-11 Force max component initial, final = 0.829747 3.0083e-11 Final line search alpha, max atom move = 1 3.0083e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1426 | 1.1426 | 1.1426 | 0.0 | 78.34 Neigh | 0.12083 | 0.12083 | 0.12083 | 0.0 | 8.28 Comm | 0.056766 | 0.056766 | 0.056766 | 0.0 | 3.89 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.08 Other | | 0.1369 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 1115363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115363 -127.92329 -127.92329 229.81409 141.31421 -90.273115 638.40117 -127.92329 0 1115400 -127.93197 -127.93197 -142.57076 -186.61697 -131.14837 -109.94694 -127.93197 0 1115500 -127.93241 -127.93241 -43.262206 -37.811805 -49.807495 -42.167317 -127.93241 0 1115600 -127.93245 -127.93245 -1.2752583 0.63621658 -2.6329056 -1.8290859 -127.93245 0 1115700 -127.93245 -127.93245 0.063217455 -0.025064832 0.18368501 0.031032189 -127.93245 0 1115800 -127.93245 -127.93245 -0.073722836 -0.022751874 -0.24938033 0.050963696 -127.93245 0 1115900 -127.93245 -127.93245 -0.092046122 -0.27116373 0.096142939 -0.10111757 -127.93245 0 1116000 -127.93245 -127.93245 -0.0046298965 -0.0016664901 -0.0051400383 -0.0070831613 -127.93245 0 1116100 -127.93245 -127.93245 0.0029172357 0.00065613257 0.0022017992 0.0058937754 -127.93245 0 1116200 -127.93245 -127.93245 1.4081984e-07 1.8963051e-07 1.0895492e-07 1.2387408e-07 -127.93245 0 1116300 -127.93245 -127.93245 3.7824729e-09 4.8777996e-09 3.948649e-09 2.5209699e-09 -127.93245 0 1116303 -127.93245 -127.93245 5.1662088e-09 2.9524845e-09 6.4144196e-09 6.1317222e-09 -127.93245 0 Loop time of 1.39299 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 = -127.923294474 -127.932452517 -127.932452517 Force two-norm initial, final = 1.39412 2.18951e-11 Force max component initial, final = 1.31164 1.31863e-11 Final line search alpha, max atom move = 1 1.31863e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 77.58 Neigh | 0.12629 | 0.12629 | 0.12629 | 0.0 | 9.07 Comm | 0.054457 | 0.054457 | 0.054457 | 0.0 | 3.91 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.08 Other | | 0.1303 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52042 ave 52042 max 52042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52042 Ave neighs/atom = 448.638 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116303 -127.81686 -127.81686 280.51667 102.72393 -58.88155 797.70762 -127.81686 0 1116400 -127.83025 -127.83025 -2.1402095 -3.7452126 -4.0081703 1.3327545 -127.83025 0 1116500 -127.83034 -127.83034 -0.3268534 -0.40350135 -0.62879477 0.051735926 -127.83034 0 1116600 -127.83034 -127.83034 -0.68900602 -0.52114375 -1.4206457 -0.12522862 -127.83034 0 1116700 -127.83034 -127.83034 0.0348598 0.055537475 0.0021436952 0.04689823 -127.83034 0 1116800 -127.83034 -127.83034 -0.00010672695 -0.00046088285 0.00064105012 -0.00050034813 -127.83034 0 1116900 -127.83034 -127.83034 -4.0905712e-07 1.0704891e-05 -2.2262188e-05 1.0330126e-05 -127.83034 0 1117000 -127.83034 -127.83034 1.993427e-07 1.3264895e-07 4.9304597e-07 -2.7666823e-08 -127.83034 0 1117091 -127.83034 -127.83034 -6.9362694e-09 -1.2615008e-08 -3.1159015e-10 -7.8822099e-09 -127.83034 0 Loop time of 1.16316 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.816855715 -127.830338904 -127.830338904 Force two-norm initial, final = 1.70471 3.07005e-11 Force max component initial, final = 1.63969 2.59468e-11 Final line search alpha, max atom move = 1 2.59468e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88419 | 0.88419 | 0.88419 | 0.0 | 76.02 Neigh | 0.12659 | 0.12659 | 0.12659 | 0.0 | 10.88 Comm | 0.046027 | 0.046027 | 0.046027 | 0.0 | 3.96 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.07 Other | | 0.1054 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 137 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117091 -127.70844 -127.70844 297.05841 63.730326 -35.117772 862.56267 -127.70844 0 1117100 -127.7202 -127.7202 292.24947 48.101943 561.2157 267.43078 -127.7202 0 1117200 -127.72362 -127.72362 4.0624922 2.6001572 8.2498724 1.3374469 -127.72362 0 1117300 -127.72375 -127.72375 -0.14491571 -0.081980975 -0.060067085 -0.29269906 -127.72375 0 1117400 -127.72375 -127.72375 -0.1722359 -1.3484358 0.88814135 -0.056413256 -127.72375 0 1117500 -127.72375 -127.72375 -0.0051862946 -0.012576392 0.0015755083 -0.0045580005 -127.72375 0 1117571 -127.72375 -127.72375 -0.0047794429 -0.035691601 0.024405757 -0.0030524846 -127.72375 0 Loop time of 0.782666 on 1 procs for 480 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.708436855 -127.723749252 -127.723749252 Force two-norm initial, final = 1.83049 9.26073e-05 Force max component initial, final = 1.77399 7.34585e-05 Final line search alpha, max atom move = 1 7.34585e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55247 | 0.55247 | 0.55247 | 0.0 | 70.59 Neigh | 0.12892 | 0.12892 | 0.12892 | 0.0 | 16.47 Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 4.20 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.07 Other | | 0.06774 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51873 ave 51873 max 51873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51873 Ave neighs/atom = 447.181 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117571 -127.60606 -127.60606 287.34566 21.989499 -18.43961 858.4871 -127.60606 0 1117600 -127.61972 -127.61972 -53.219125 -25.741905 -85.145097 -48.770372 -127.61972 0 1117700 -127.62089 -127.62089 5.1441333 8.4474601 -5.2883051 12.273245 -127.62089 0 1117800 -127.62092 -127.62092 0.240552 0.15661745 0.24852595 0.31651261 -127.62092 0 1117900 -127.62092 -127.62092 0.369604 1.3969952 0.02231636 -0.31049952 -127.62092 0 1118000 -127.62092 -127.62092 0.047538396 0.21855618 -0.019016375 -0.056924618 -127.62092 0 1118100 -127.62092 -127.62092 0.026733602 0.13764853 0.16034991 -0.21779763 -127.62092 0 1118200 -127.62092 -127.62092 -0.0003361371 -0.0032902314 0.0064646741 -0.004182854 -127.62092 0 1118300 -127.62092 -127.62092 -0.011776125 -0.010436448 -0.011166891 -0.013725036 -127.62092 0 1118400 -127.62092 -127.62092 -3.7646645e-07 -3.0531961e-06 2.4816461e-06 -5.5784929e-07 -127.62092 0 1118495 -127.62092 -127.62092 5.3561109e-08 4.4278264e-08 6.8268394e-08 4.8136667e-08 -127.62092 0 Loop time of 1.33287 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.606063205 -127.620920282 -127.620920282 Force two-norm initial, final = 1.81628 1.95451e-10 Force max component initial, final = 1.76669 1.40571e-10 Final line search alpha, max atom move = 1 1.40571e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 77.85 Neigh | 0.12056 | 0.12056 | 0.12056 | 0.0 | 9.04 Comm | 0.050819 | 0.050819 | 0.050819 | 0.0 | 3.81 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.07 Other | | 0.1227 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51825 ave 51825 max 51825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51825 Ave neighs/atom = 446.767 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 : 1118495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118495 -127.51357 -127.51357 266.59756 0.055096356 -8.0967494 807.83434 -127.51357 0 1118500 -127.5213 -127.5213 -730.37692 -780.67613 -775.57797 -634.87665 -127.5213 0 1118600 -127.52648 -127.52648 0.049493262 42.813748 -10.976052 -31.689217 -127.52648 0 1118700 -127.52657 -127.52657 0.20226689 0.33018973 0.031912292 0.24469864 -127.52657 0 1118800 -127.52657 -127.52657 -0.25560744 -0.34258115 -0.12854062 -0.29570057 -127.52657 0 1118900 -127.52657 -127.52657 -0.014357981 -0.062558833 -0.059713662 0.079198551 -127.52657 0 1119000 -127.52657 -127.52657 0.00090633191 -0.0014125737 -0.004179705 0.0083112744 -127.52657 0 1119056 -127.52657 -127.52657 2.5073639e-05 0.00017045914 -0.0001179203 2.2682077e-05 -127.52657 0 Loop time of 0.8726 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.51356583 -127.526573699 -127.526573699 Force two-norm initial, final = 1.70799 4.49482e-07 Force max component initial, final = 1.6635 3.51259e-07 Final line search alpha, max atom move = 1 3.51259e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64147 | 0.64147 | 0.64147 | 0.0 | 73.51 Neigh | 0.1173 | 0.1173 | 0.1173 | 0.0 | 13.44 Comm | 0.035107 | 0.035107 | 0.035107 | 0.0 | 4.02 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.08 Other | | 0.0779 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51754 ave 51754 max 51754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51754 Ave neighs/atom = 446.155 Neighbor list builds = 128 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 : 1119056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119056 -127.43223 -127.43223 238.95305 -14.745236 -2.1886575 733.79304 -127.43223 0 1119100 -127.44227 -127.44227 24.905609 16.477325 47.280069 10.959433 -127.44227 0 1119200 -127.44289 -127.44289 -0.71454968 -2.1921769 -8.1750745 8.2236023 -127.44289 0 1119300 -127.44291 -127.44291 0.02033229 -0.08232197 0.44306891 -0.29975007 -127.44291 0 1119400 -127.44291 -127.44291 -0.21508901 -0.37223609 0.098500391 -0.37153133 -127.44291 0 1119500 -127.44291 -127.44291 -0.029238686 -0.043050166 -0.11450375 0.069837856 -127.44291 0 1119600 -127.44291 -127.44291 -0.016220288 -4.3731558e-05 -0.0082468255 -0.040370307 -127.44291 0 1119700 -127.44291 -127.44291 -0.0058137337 -0.0057140065 -0.00804456 -0.0036826345 -127.44291 0 1119800 -127.44291 -127.44291 -0.0050442772 -0.0074875479 -0.0033926573 -0.0042526263 -127.44291 0 1119900 -127.44291 -127.44291 -2.0116793e-05 -0.00057203871 0.00035701804 0.00015467029 -127.44291 0 1120000 -127.44291 -127.44291 -5.9538877e-07 -5.9052174e-06 1.3009362e-06 2.8181149e-06 -127.44291 0 1120100 -127.44291 -127.44291 2.4337369e-09 1.1369819e-08 -2.4698397e-08 2.0629788e-08 -127.44291 0 1120159 -127.44291 -127.44291 4.8408349e-09 4.9043234e-09 2.9924907e-09 6.6256906e-09 -127.44291 0 Loop time of 1.63585 on 1 procs for 1103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.432230026 -127.442909708 -127.442909708 Force two-norm initial, final = 1.55115 2.37015e-11 Force max component initial, final = 1.51194 1.36516e-11 Final line search alpha, max atom move = 1 1.36516e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2669 | 1.2669 | 1.2669 | 0.0 | 77.45 Neigh | 0.15262 | 0.15262 | 0.15262 | 0.0 | 9.33 Comm | 0.062281 | 0.062281 | 0.062281 | 0.0 | 3.81 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.02 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.07 Other | | 0.1526 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51698 ave 51698 max 51698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51698 Ave neighs/atom = 445.672 Neighbor list builds = 154 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120159 -127.45238 -127.45238 -24.293974 -5.6809324 8.7527942 -75.953785 -127.45238 0 1120200 -127.45251 -127.45251 1.0654262 2.330676 0.14636495 0.71923768 -127.45251 0 1120300 -127.45252 -127.45252 0.14194549 0.21038719 -0.25798721 0.47343651 -127.45252 0 1120400 -127.45252 -127.45252 -0.022202691 -0.76946844 0.30215357 0.40070679 -127.45252 0 1120500 -127.45252 -127.45252 0.039169828 0.1721164 -0.13167227 0.077065352 -127.45252 0 1120600 -127.45252 -127.45252 0.064276596 0.034289121 0.10273385 0.055806816 -127.45252 0 1120700 -127.45252 -127.45252 0.011582243 -0.072870532 0.067096108 0.040521153 -127.45252 0 1120800 -127.45252 -127.45252 -0.037107765 -0.041578551 -0.059061434 -0.01068331 -127.45252 0 1120900 -127.45252 -127.45252 -0.00028396321 -0.00034780118 -0.00027843996 -0.0002256485 -127.45252 0 1121000 -127.45252 -127.45252 6.4751469e-07 5.3626948e-07 6.5930649e-07 7.469681e-07 -127.45252 0 1121035 -127.45252 -127.45252 -1.0055298e-07 -1.3329849e-06 -1.3929401e-06 2.424266e-06 -127.45252 0 Loop time of 1.21548 on 1 procs for 876 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.452384838 -127.452518608 -127.452518608 Force two-norm initial, final = 0.161954 6.58989e-09 Force max component initial, final = 0.156588 4.99794e-09 Final line search alpha, max atom move = 1 4.99794e-09 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 82.92 Neigh | 0.044135 | 0.044135 | 0.044135 | 0.0 | 3.63 Comm | 0.043736 | 0.043736 | 0.043736 | 0.0 | 3.60 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.08 Other | | 0.1186 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121035 -127.37207 -127.37207 206.40537 -25.318547 1.2839542 643.2507 -127.37207 0 1121100 -127.38006 -127.38006 10.467542 20.105124 -0.96730596 12.264809 -127.38006 0 1121200 -127.38027 -127.38027 -0.92532936 -0.50032073 -2.4118427 0.13617537 -127.38027 0 1121300 -127.38028 -127.38028 1.5692695 2.3202614 2.1374389 0.25010833 -127.38028 0 1121400 -127.38028 -127.38028 0.17386187 0.41175982 -0.84627683 0.95610263 -127.38028 0 1121500 -127.38028 -127.38028 -0.36952044 -0.22156939 -0.42554795 -0.46144398 -127.38028 0 1121600 -127.38028 -127.38028 -0.048476162 -0.041629941 -0.038643662 -0.065154884 -127.38028 0 1121700 -127.38028 -127.38028 -0.00015874798 -0.00031120042 -0.00024096641 7.5922904e-05 -127.38028 0 1121800 -127.38028 -127.38028 3.2408737e-05 4.4390016e-05 1.8521181e-05 3.4315013e-05 -127.38028 0 1121900 -127.38028 -127.38028 -3.4089421e-08 -7.0648151e-09 -7.2870583e-08 -2.2332865e-08 -127.38028 0 1121989 -127.38028 -127.38028 1.8956981e-10 4.558602e-10 2.2001491e-09 -2.0872998e-09 -127.38028 0 Loop time of 1.39209 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.372071468 -127.380281444 -127.380281444 Force two-norm initial, final = 1.36018 6.64097e-12 Force max component initial, final = 1.32605 4.53764e-12 Final line search alpha, max atom move = 1 4.53764e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0938 | 1.0938 | 1.0938 | 0.0 | 78.57 Neigh | 0.11595 | 0.11595 | 0.11595 | 0.0 | 8.33 Comm | 0.051983 | 0.051983 | 0.051983 | 0.0 | 3.73 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.06 Other | | 0.1293 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51671 ave 51671 max 51671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51671 Ave neighs/atom = 445.44 Neighbor list builds = 132 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 : 1121989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121989 -127.31317 -127.31317 173.54119 -31.086275 3.5194218 548.19043 -127.31317 0 1122000 -127.31802 -127.31802 -36.245542 -67.920695 -21.452563 -19.363367 -127.31802 0 1122100 -127.31918 -127.31918 -15.432827 -16.874925 -6.8826007 -22.540955 -127.31918 0 1122200 -127.31921 -127.31921 -0.58075 -0.78536906 -0.35330023 -0.60358071 -127.31921 0 1122300 -127.31921 -127.31921 0.011889684 0.017723604 -0.016223352 0.0341688 -127.31921 0 1122400 -127.31921 -127.31921 0.0060053057 -0.059384728 0.071975094 0.0054255507 -127.31921 0 1122500 -127.31921 -127.31921 1.2078766e-05 2.5789274e-05 -3.7187128e-06 1.4165737e-05 -127.31921 0 1122600 -127.31921 -127.31921 3.7519913e-06 1.5495062e-06 1.1766659e-06 8.5298018e-06 -127.31921 0 1122700 -127.31921 -127.31921 3.2194706e-08 2.0685702e-08 7.4237314e-08 1.6611018e-09 -127.31921 0 1122800 -127.31921 -127.31921 1.3401876e-10 1.328008e-09 6.2736039e-10 -1.5533121e-09 -127.31921 0 1122892 -127.31921 -127.31921 -5.2377607e-10 -1.1116647e-09 -4.4981124e-10 -9.8522382e-12 -127.31921 0 Loop time of 1.38662 on 1 procs for 903 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 = -127.313174021 -127.319206941 -127.319206941 Force two-norm initial, final = 1.16016 3.01888e-12 Force max component initial, final = 1.13066 2.29398e-12 Final line search alpha, max atom move = 1 2.29398e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1056 | 1.1056 | 1.1056 | 0.0 | 79.73 Neigh | 0.11056 | 0.11056 | 0.11056 | 0.0 | 7.97 Comm | 0.049413 | 0.049413 | 0.049413 | 0.0 | 3.56 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.07 Other | | 0.1199 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51599 ave 51599 max 51599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51599 Ave neighs/atom = 444.819 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 : 1122892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122892 -127.26472 -127.26472 140.55101 -33.387277 1.6854841 453.35482 -127.26472 0 1122900 -127.26755 -127.26755 -20.903885 166.2113 -83.555109 -145.36785 -127.26755 0 1123000 -127.26887 -127.26887 8.8416882 20.09597 1.6106085 4.8184863 -127.26887 0 1123100 -127.2689 -127.2689 -0.14512724 1.0567387 0.41760225 -1.9097227 -127.2689 0 1123200 -127.2689 -127.2689 0.26760814 0.66347283 1.1976129 -1.0582613 -127.2689 0 1123300 -127.2689 -127.2689 -0.00030888166 0.0059422914 0.0022439651 -0.0091129015 -127.2689 0 1123400 -127.2689 -127.2689 1.3461486e-05 0.00052637993 -0.00025958461 -0.00022641086 -127.2689 0 1123500 -127.2689 -127.2689 0.00018763562 0.00027261714 0.00012774182 0.00016254788 -127.2689 0 1123600 -127.2689 -127.2689 -6.2842176e-08 -2.7880862e-07 -2.4653537e-07 3.3681747e-07 -127.2689 0 1123700 -127.2689 -127.2689 -5.1522437e-08 -8.2524503e-08 3.3708531e-08 -1.0575134e-07 -127.2689 0 1123739 -127.2689 -127.2689 -8.836319e-09 -1.4383569e-08 -9.3987111e-09 -2.7266774e-09 -127.2689 0 Loop time of 1.21884 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.264715295 -127.268899504 -127.268899504 Force two-norm initial, final = 0.960479 3.69679e-11 Force max component initial, final = 0.935475 2.96921e-11 Final line search alpha, max atom move = 1 2.96921e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96038 | 0.96038 | 0.96038 | 0.0 | 78.79 Neigh | 0.096871 | 0.096871 | 0.096871 | 0.0 | 7.95 Comm | 0.046855 | 0.046855 | 0.046855 | 0.0 | 3.84 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.08 Other | | 0.1135 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51607 ave 51607 max 51607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51607 Ave neighs/atom = 444.888 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123739 -127.22616 -127.22616 111.48365 -29.533025 2.0339031 361.95007 -127.22616 0 1123800 -127.22873 -127.22873 -2.9395976 -1.8587964 -1.6735126 -5.2864839 -127.22873 0 1123900 -127.22886 -127.22886 -0.80366232 0.9923183 0.35795999 -3.7612653 -127.22886 0 1124000 -127.22886 -127.22886 0.067687922 -0.62211495 0.62906473 0.19611399 -127.22886 0 1124100 -127.22886 -127.22886 -0.10132469 -0.30103986 -0.95430976 0.95137553 -127.22886 0 1124200 -127.22886 -127.22886 0.083668018 0.064251898 0.082968308 0.10378385 -127.22886 0 1124300 -127.22886 -127.22886 0.0082047212 0.0098829692 0.0061777171 0.0085534773 -127.22886 0 1124400 -127.22886 -127.22886 0.0056311445 0.0059874832 0.0075002454 0.0034057049 -127.22886 0 1124500 -127.22886 -127.22886 -0.00022345963 -0.00022430431 -0.00022467202 -0.00022140255 -127.22886 0 1124600 -127.22886 -127.22886 -4.8796041e-07 -6.229704e-07 -8.4114712e-07 2.3628865e-10 -127.22886 0 1124700 -127.22886 -127.22886 9.1765703e-10 2.1668053e-09 -1.3802505e-09 1.9664162e-09 -127.22886 0 1124773 -127.22886 -127.22886 8.293096e-10 1.8172171e-10 2.3409756e-09 -3.4768541e-11 -127.22886 0 Loop time of 1.44702 on 1 procs for 1034 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.226157612 -127.22885765 -127.22885765 Force two-norm initial, final = 0.767268 5.23819e-12 Force max component initial, final = 0.747146 4.83362e-12 Final line search alpha, max atom move = 1 4.83362e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1863 | 1.1863 | 1.1863 | 0.0 | 81.98 Neigh | 0.065388 | 0.065388 | 0.065388 | 0.0 | 4.52 Comm | 0.053981 | 0.053981 | 0.053981 | 0.0 | 3.73 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.02 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.08 Other | | 0.14 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51605 ave 51605 max 51605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51605 Ave neighs/atom = 444.871 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 : 1124773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124773 -127.197 -127.197 83.461717 -24.713576 2.5876198 272.51111 -127.197 0 1124800 -127.19839 -127.19839 -32.788955 24.504664 -65.507838 -57.363692 -127.19839 0 1124900 -127.19855 -127.19855 -0.97641356 -0.0040998512 -2.2188801 -0.70626073 -127.19855 0 1125000 -127.19856 -127.19856 -0.47696227 -0.10015402 0.32261249 -1.6533453 -127.19856 0 1125100 -127.19856 -127.19856 -0.29954132 -0.71835257 -0.69542771 0.51515631 -127.19856 0 1125200 -127.19856 -127.19856 0.034460327 0.047904456 -0.0073502761 0.0628268 -127.19856 0 1125300 -127.19856 -127.19856 0.00030540905 0.00060326243 0.00011714902 0.00019581571 -127.19856 0 1125306 -127.19856 -127.19856 0.00010631327 9.643763e-05 2.72921e-05 0.00019521008 -127.19856 0 Loop time of 0.870286 on 1 procs for 533 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.197000316 -127.198563235 -127.198563235 Force two-norm initial, final = 0.578217 5.83607e-07 Force max component initial, final = 0.562695 4.03082e-07 Final line search alpha, max atom move = 1 4.03082e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61724 | 0.61724 | 0.61724 | 0.0 | 70.92 Neigh | 0.14091 | 0.14091 | 0.14091 | 0.0 | 16.19 Comm | 0.035822 | 0.035822 | 0.035822 | 0.0 | 4.12 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.07 Other | | 0.07558 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51480 ave 51480 max 51480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51480 Ave neighs/atom = 443.793 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125306 -127.17682 -127.17682 57.386963 -17.642722 0.94601335 188.8576 -127.17682 0 1125400 -127.17756 -127.17756 -7.3954417 -8.4311912 -8.6974648 -5.0576692 -127.17756 0 1125500 -127.17758 -127.17758 -0.26815562 0.23737376 -0.46148233 -0.5803583 -127.17758 0 1125600 -127.17758 -127.17758 0.22144708 0.51806644 0.0032668086 0.14300798 -127.17758 0 1125700 -127.17758 -127.17758 -0.22114651 -0.22522603 -0.47632242 0.038108925 -127.17758 0 1125800 -127.17758 -127.17758 -0.088405664 -0.17038901 -0.051816346 -0.043011637 -127.17758 0 1125900 -127.17758 -127.17758 -0.0054063653 -0.0021475378 -0.017226368 0.0031548096 -127.17758 0 1126000 -127.17758 -127.17758 -0.0006294093 -0.0020558747 9.284742e-05 7.4799402e-05 -127.17758 0 1126100 -127.17758 -127.17758 4.0361486e-06 1.6605346e-06 4.1197181e-06 6.3281931e-06 -127.17758 0 1126122 -127.17758 -127.17758 -1.4405826e-08 -1.1725605e-07 1.7688132e-08 5.6350435e-08 -127.17758 0 Loop time of 1.21469 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.176823591 -127.177580639 -127.177580639 Force two-norm initial, final = 0.400717 3.68728e-10 Force max component initial, final = 0.390054 2.42216e-10 Final line search alpha, max atom move = 1 2.42216e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96721 | 0.96721 | 0.96721 | 0.0 | 79.63 Neigh | 0.083601 | 0.083601 | 0.083601 | 0.0 | 6.88 Comm | 0.045573 | 0.045573 | 0.045573 | 0.0 | 3.75 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.08 Other | | 0.1171 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51464 ave 51464 max 51464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51464 Ave neighs/atom = 443.655 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 : 1126122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126122 -127.16535 -127.16535 33.523483 -10.229661 3.2218907 107.57822 -127.16535 0 1126200 -127.1656 -127.1656 2.2779853 2.4412223 2.3282709 2.0644626 -127.1656 0 1126300 -127.1656 -127.1656 0.30581649 1.0720348 -0.13202867 -0.022556653 -127.1656 0 1126400 -127.1656 -127.1656 -0.32118762 -0.23949097 -0.46171721 -0.26235468 -127.1656 0 1126500 -127.1656 -127.1656 0.013502752 -0.0057786515 -0.12087852 0.16716542 -127.1656 0 1126600 -127.1656 -127.1656 0.025328484 0.034879277 0.068113018 -0.027006844 -127.1656 0 1126700 -127.1656 -127.1656 0.0039738035 0.013203561 0.003327064 -0.0046092144 -127.1656 0 1126800 -127.1656 -127.1656 0.0041028621 -0.0022299513 0.0037768714 0.010761666 -127.1656 0 1126900 -127.1656 -127.1656 3.7191078e-06 8.0385491e-06 -1.2922482e-06 4.4110226e-06 -127.1656 0 1127000 -127.1656 -127.1656 1.1256972e-07 1.1086722e-07 1.1352232e-07 1.1331963e-07 -127.1656 0 1127100 -127.1656 -127.1656 -6.1383908e-08 -9.5756131e-08 -5.9379158e-08 -2.9016434e-08 -127.1656 0 1127143 -127.1656 -127.1656 -2.820041e-09 -1.7867626e-09 -4.8289166e-09 -1.8444438e-09 -127.1656 0 Loop time of 1.38493 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.165353412 -127.165602331 -127.165602331 Force two-norm initial, final = 0.228358 1.27824e-11 Force max component initial, final = 0.222222 9.97583e-12 Final line search alpha, max atom move = 1 9.97583e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 82.90 Neigh | 0.051106 | 0.051106 | 0.051106 | 0.0 | 3.69 Comm | 0.050301 | 0.050301 | 0.050301 | 0.0 | 3.63 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.08 Other | | 0.134 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51480 ave 51480 max 51480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51480 Ave neighs/atom = 443.793 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 : 1127143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127143 -127.16246 -127.16246 10.597983 2.2070695 0.10359317 29.483285 -127.16246 0 1127200 -127.16248 -127.16248 0.47931715 0.30939569 0.44560071 0.68295506 -127.16248 0 1127300 -127.16248 -127.16248 -0.16277798 -0.20155099 -0.040841543 -0.24594139 -127.16248 0 1127400 -127.16248 -127.16248 -0.16685572 -0.20086488 -0.16450153 -0.13520074 -127.16248 0 1127500 -127.16248 -127.16248 -0.2280225 -0.067192444 -0.19357412 -0.42330094 -127.16248 0 1127600 -127.16248 -127.16248 -0.0024697377 0.013258758 -0.0084161959 -0.012251775 -127.16248 0 1127700 -127.16248 -127.16248 -0.0057593314 -0.01023423 -0.0031645458 -0.0038792182 -127.16248 0 1127800 -127.16248 -127.16248 0.00024120298 0.00027604606 0.00035530951 9.2253375e-05 -127.16248 0 1127900 -127.16248 -127.16248 -1.451665e-08 -2.8984874e-07 -3.1505704e-07 5.6135583e-07 -127.16248 0 1127966 -127.16248 -127.16248 -2.7368827e-09 -4.2219004e-09 6.5498394e-08 -6.9487142e-08 -127.16248 0 Loop time of 1.1181 on 1 procs for 823 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.162458945 -127.162477202 -127.162477202 Force two-norm initial, final = 0.0623662 2.00321e-10 Force max component initial, final = 0.0609089 1.43553e-10 Final line search alpha, max atom move = 1 1.43553e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95188 | 0.95188 | 0.95188 | 0.0 | 85.13 Neigh | 0.013888 | 0.013888 | 0.013888 | 0.0 | 1.24 Comm | 0.039525 | 0.039525 | 0.039525 | 0.0 | 3.53 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.08 Other | | 0.1117 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1127966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127966 -127.16805 -127.16805 -13.566793 5.3127174 0.70062846 -46.713725 -127.16805 0 1128000 -127.1681 -127.1681 -0.62852293 -0.015302012 -0.6576809 -1.2125859 -127.1681 0 1128100 -127.16811 -127.16811 -0.46767863 -0.68459037 -0.40129964 -0.31714587 -127.16811 0 1128200 -127.16811 -127.16811 0.026685168 -0.21748724 0.020248846 0.27729389 -127.16811 0 1128300 -127.16811 -127.16811 -0.040244327 -0.049253724 -0.08214946 0.010670204 -127.16811 0 1128400 -127.16811 -127.16811 -0.010198824 -0.015199281 -0.034840916 0.019443725 -127.16811 0 1128500 -127.16811 -127.16811 -0.0002328005 -6.8531905e-05 -0.00080732628 0.00017745667 -127.16811 0 1128600 -127.16811 -127.16811 -2.0247289e-06 2.7046644e-06 -1.435407e-05 5.5752189e-06 -127.16811 0 1128700 -127.16811 -127.16811 -2.4668166e-09 -4.2706588e-09 1.0524221e-08 -1.3654012e-08 -127.16811 0 1128723 -127.16811 -127.16811 -3.6283744e-09 -4.3636785e-09 -2.2124263e-09 -4.3090182e-09 -127.16811 0 Loop time of 1.02497 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.168053827 -127.168105411 -127.168105411 Force two-norm initial, final = 0.099494 1.50932e-11 Force max component initial, final = 0.0965077 9.01469e-12 Final line search alpha, max atom move = 1 9.01469e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86525 | 0.86525 | 0.86525 | 0.0 | 84.42 Neigh | 0.021349 | 0.021349 | 0.021349 | 0.0 | 2.08 Comm | 0.036476 | 0.036476 | 0.036476 | 0.0 | 3.56 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.08 Other | | 0.1009 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 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 : 1128723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128723 -127.1822 -127.1822 -38.229935 10.925683 -1.4599074 -124.15558 -127.1822 0 1128800 -127.18254 -127.18254 0.52315201 0.48423155 0.60012607 0.48509843 -127.18254 0 1128900 -127.18255 -127.18255 0.010035374 -0.049216292 -0.071286368 0.15060878 -127.18255 0 1129000 -127.18255 -127.18255 0.0034783442 0.01422382 0.0077265847 -0.011515372 -127.18255 0 1129100 -127.18255 -127.18255 0.00013509465 0.00014763035 0.00012147207 0.00013618154 -127.18255 0 1129200 -127.18255 -127.18255 -1.3549558e-08 -1.1338449e-07 7.0306649e-08 2.4291693e-09 -127.18255 0 1129300 -127.18255 -127.18255 -1.4688087e-10 -1.6760958e-10 -2.2972854e-10 -4.3304479e-11 -127.18255 0 1129400 -127.18255 -127.18255 5.2492557e-10 9.6478258e-10 1.0761378e-09 -4.6614366e-10 -127.18255 0 1129415 -127.18255 -127.18255 -5.1476061e-11 -6.913446e-11 -1.0488969e-10 1.9595964e-11 -127.18255 0 Loop time of 0.950026 on 1 procs for 692 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.182196212 -127.182546374 -127.182546374 Force two-norm initial, final = 0.263289 1.0447e-12 Force max component initial, final = 0.256487 2.69099e-13 Final line search alpha, max atom move = 1 2.69099e-13 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77692 | 0.77692 | 0.77692 | 0.0 | 81.78 Neigh | 0.04707 | 0.04707 | 0.04707 | 0.0 | 4.95 Comm | 0.03549 | 0.03549 | 0.03549 | 0.0 | 3.74 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.08 Other | | 0.0896 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 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 : 1129415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129415 -127.20511 -127.20511 -62.655282 14.446958 -3.6983213 -198.71448 -127.20511 0 1129500 -127.206 -127.206 0.18533217 2.7782309 -2.3628768 0.14064237 -127.206 0 1129600 -127.20602 -127.20602 -0.10204836 0.19759282 0.56827698 -1.0720149 -127.20602 0 1129700 -127.20602 -127.20602 0.4441758 0.46389989 0.30289393 0.56573359 -127.20602 0 1129800 -127.20602 -127.20602 0.035902978 0.058484064 0.090413066 -0.041188194 -127.20602 0 1129900 -127.20602 -127.20602 0.00036311467 0.0012576965 0.0014621479 -0.0016305004 -127.20602 0 1129913 -127.20602 -127.20602 4.1559348e-05 0.00060000489 -0.00062650198 0.00015117513 -127.20602 0 Loop time of 0.745197 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.205105499 -127.206017814 -127.206017814 Force two-norm initial, final = 0.420913 1.99891e-06 Force max component initial, final = 0.410467 1.29389e-06 Final line search alpha, max atom move = 1 1.29389e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56946 | 0.56946 | 0.56946 | 0.0 | 76.42 Neigh | 0.079291 | 0.079291 | 0.079291 | 0.0 | 10.64 Comm | 0.028862 | 0.028862 | 0.028862 | 0.0 | 3.87 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.07 Other | | 0.06693 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51515 ave 51515 max 51515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51515 Ave neighs/atom = 444.095 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 : 1129913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129913 -127.23717 -127.23717 -81.573684 24.117142 -1.1418246 -267.69637 -127.23717 0 1130000 -127.23886 -127.23886 -0.86432848 -0.7035164 -1.3659422 -0.52352688 -127.23886 0 1130100 -127.23889 -127.23889 0.067580223 0.13232062 -0.099107117 0.16952717 -127.23889 0 1130200 -127.23889 -127.23889 0.023497976 0.028735779 0.16643236 -0.12467421 -127.23889 0 1130300 -127.23889 -127.23889 -0.17185501 -0.066077335 -0.20669422 -0.24279347 -127.23889 0 1130400 -127.23889 -127.23889 0.00061462761 -0.027907554 -0.064166214 0.09391765 -127.23889 0 1130500 -127.23889 -127.23889 0.017133176 0.040488333 0.032080297 -0.021169101 -127.23889 0 1130600 -127.23889 -127.23889 -0.011227885 0.010537576 -0.00012426409 -0.044096967 -127.23889 0 1130700 -127.23889 -127.23889 -4.850909e-06 -7.0371259e-05 3.0394404e-05 2.5424128e-05 -127.23889 0 1130800 -127.23889 -127.23889 -2.0097128e-07 -2.3449196e-07 -4.3334627e-08 -3.2508724e-07 -127.23889 0 1130900 -127.23889 -127.23889 -1.2993528e-09 9.9605465e-09 -1.1727865e-08 -2.1307404e-09 -127.23889 0 1130929 -127.23889 -127.23889 7.8602583e-10 1.685338e-09 1.5994644e-09 -9.267249e-10 -127.23889 0 Loop time of 1.43802 on 1 procs for 1016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.237171375 -127.238888766 -127.238888766 Force two-norm initial, final = 0.568007 1.22543e-11 Force max component initial, final = 0.552852 3.47964e-12 Final line search alpha, max atom move = 1 3.47964e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.175 | 1.175 | 1.175 | 0.0 | 81.71 Neigh | 0.068058 | 0.068058 | 0.068058 | 0.0 | 4.73 Comm | 0.054169 | 0.054169 | 0.054169 | 0.0 | 3.77 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.08 Other | | 0.1395 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51621 ave 51621 max 51621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51621 Ave neighs/atom = 445.009 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 : 1130929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130929 -127.27883 -127.27883 -107.5844 23.693606 -4.0418094 -342.40499 -127.27883 0 1131000 -127.28153 -127.28153 -2.8448891 -8.1623527 -10.352659 9.9803446 -127.28153 0 1131100 -127.28166 -127.28166 0.42598538 -0.8899655 -1.3024399 3.4703616 -127.28166 0 1131200 -127.28166 -127.28166 0.2339452 0.80898817 0.59791436 -0.70506692 -127.28166 0 1131300 -127.28166 -127.28166 -0.052256652 -0.016641981 -0.089290522 -0.050837453 -127.28166 0 1131400 -127.28166 -127.28166 0.00083009257 0.0025771514 0.0055952854 -0.0056821591 -127.28166 0 1131500 -127.28166 -127.28166 0.0024604125 0.0017192953 0.0030026728 0.0026592695 -127.28166 0 1131600 -127.28166 -127.28166 -2.2530715e-06 2.1959696e-06 -3.5756893e-05 2.6801708e-05 -127.28166 0 1131700 -127.28166 -127.28166 8.6055492e-09 1.0527769e-08 5.1876417e-08 -3.6587539e-08 -127.28166 0 1131800 -127.28166 -127.28166 -1.8887705e-09 -3.3978566e-09 1.6712943e-09 -3.9397492e-09 -127.28166 0 1131900 -127.28166 -127.28166 -4.4830555e-10 -4.8192654e-09 -4.1740518e-09 7.6484005e-09 -127.28166 0 1131968 -127.28166 -127.28166 -7.0327592e-10 3.3041275e-10 -3.150828e-10 -2.1251577e-09 -127.28166 0 Loop time of 1.58745 on 1 procs for 1039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.278828269 -127.281661624 -127.281661624 Force two-norm initial, final = 0.725132 4.87198e-12 Force max component initial, final = 0.706964 4.38779e-12 Final line search alpha, max atom move = 1 4.38779e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2158 | 1.2158 | 1.2158 | 0.0 | 76.59 Neigh | 0.16195 | 0.16195 | 0.16195 | 0.0 | 10.20 Comm | 0.062112 | 0.062112 | 0.062112 | 0.0 | 3.91 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.07 Other | | 0.1462 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51613 ave 51613 max 51613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51613 Ave neighs/atom = 444.94 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131968 -127.3306 -127.3306 -131.20212 25.363855 -5.5674308 -413.40278 -127.3306 0 1132000 -127.33452 -127.33452 -9.0588337 5.3441191 -27.502212 -5.0184088 -127.33452 0 1132100 -127.33481 -127.33481 0.26683264 0.25917686 0.25911762 0.28220344 -127.33481 0 1132200 -127.33482 -127.33482 0.38289513 0.49107932 0.63942064 0.018185439 -127.33482 0 1132300 -127.33482 -127.33482 0.31980647 0.21980619 0.46231435 0.27729886 -127.33482 0 1132400 -127.33482 -127.33482 0.00017966383 0.00012365217 0.00020899666 0.00020634266 -127.33482 0 1132500 -127.33482 -127.33482 5.0478771e-05 6.7381815e-05 3.8330039e-05 4.572446e-05 -127.33482 0 1132600 -127.33482 -127.33482 7.7874631e-08 1.1371015e-07 6.4337111e-08 5.5576635e-08 -127.33482 0 1132661 -127.33482 -127.33482 2.9010906e-08 5.3459161e-09 5.2846077e-08 2.8840725e-08 -127.33482 0 Loop time of 0.998278 on 1 procs for 693 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.330599737 -127.334816054 -127.334816054 Force two-norm initial, final = 0.875061 1.25097e-10 Force max component initial, final = 0.853274 1.09037e-10 Final line search alpha, max atom move = 1 1.09037e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78824 | 0.78824 | 0.78824 | 0.0 | 78.96 Neigh | 0.08214 | 0.08214 | 0.08214 | 0.0 | 8.23 Comm | 0.036527 | 0.036527 | 0.036527 | 0.0 | 3.66 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.07 Other | | 0.09052 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 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 : 1132661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132661 -127.393 -127.393 -153.30107 24.183549 -3.0752893 -481.01148 -127.393 0 1132700 -127.39843 -127.39843 -5.1948744 1.2491455 -11.961903 -4.871866 -127.39843 0 1132800 -127.39883 -127.39883 -2.6571386 -12.215465 6.4836671 -2.2396182 -127.39883 0 1132900 -127.39885 -127.39885 0.32162608 -0.12463963 0.22598418 0.86353368 -127.39885 0 1133000 -127.39885 -127.39885 1.4665857 2.1942694 0.70938698 1.4961008 -127.39885 0 1133100 -127.39885 -127.39885 0.051676729 0.051790764 0.04603983 0.057199593 -127.39885 0 1133200 -127.39885 -127.39885 0.046472582 0.017420277 0.068774352 0.053223119 -127.39885 0 1133300 -127.39885 -127.39885 0.0028897535 0.0009790615 0.0022985785 0.0053916207 -127.39885 0 1133400 -127.39885 -127.39885 -0.0019235178 -0.0040865419 0.00052592978 -0.0022099414 -127.39885 0 1133500 -127.39885 -127.39885 -1.7744565e-05 -6.2314169e-05 -0.00032234174 0.00033142221 -127.39885 0 1133600 -127.39885 -127.39885 -1.4357022e-06 -1.6314085e-08 -2.6517942e-06 -1.6389984e-06 -127.39885 0 1133700 -127.39885 -127.39885 -8.438458e-09 -7.3659528e-09 -6.717426e-09 -1.1231995e-08 -127.39885 0 1133790 -127.39885 -127.39885 2.0074677e-09 3.9752639e-09 1.306596e-10 1.9164796e-09 -127.39885 0 Loop time of 1.69743 on 1 procs for 1129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.393001021 -127.398850497 -127.398850497 Force two-norm initial, final = 1.01761 1.53586e-11 Force max component initial, final = 0.992425 8.19755e-12 Final line search alpha, max atom move = 1 8.19755e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.327 | 1.327 | 1.327 | 0.0 | 78.18 Neigh | 0.14839 | 0.14839 | 0.14839 | 0.0 | 8.74 Comm | 0.063201 | 0.063201 | 0.063201 | 0.0 | 3.72 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.07 Other | | 0.1574 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 Neighbor list builds = 156 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 : 1133790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133790 -127.46637 -127.46637 -174.3711 21.342461 -0.0014513344 -544.45432 -127.46637 0 1133800 -127.47244 -127.47244 24.50093 64.898325 207.44442 -198.83995 -127.47244 0 1133900 -127.47393 -127.47393 -14.346641 -8.7511588 -34.230856 -0.057906467 -127.47393 0 1134000 -127.47406 -127.47406 0.17869245 -0.46235559 0.81830911 0.18012383 -127.47406 0 1134100 -127.47406 -127.47406 0.19625204 0.38009261 0.2603387 -0.051675202 -127.47406 0 1134200 -127.47406 -127.47406 0.00095989365 -0.0081556391 -0.0074496443 0.018484964 -127.47406 0 1134300 -127.47406 -127.47406 0.0025705929 -0.0068637687 0.024462948 -0.0098874007 -127.47406 0 1134400 -127.47406 -127.47406 0.00024565934 -0.0019057311 0.00088183412 0.001760875 -127.47406 0 1134500 -127.47406 -127.47406 -1.278876e-06 -1.4151028e-06 -1.1980812e-06 -1.2234441e-06 -127.47406 0 1134600 -127.47406 -127.47406 9.0047332e-09 2.9632392e-08 4.0805024e-08 -4.3423216e-08 -127.47406 0 1134700 -127.47406 -127.47406 -6.4861833e-10 -5.8758412e-10 -9.1355908e-10 -4.447118e-10 -127.47406 0 Loop time of 1.57085 on 1 procs for 910 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 = -127.466373545 -127.474063348 -127.474063348 Force two-norm initial, final = 1.15141 3.26372e-12 Force max component initial, final = 1.1228 1.88311e-12 Final line search alpha, max atom move = 1 1.88311e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2088 | 1.2088 | 1.2088 | 0.0 | 76.95 Neigh | 0.12074 | 0.12074 | 0.12074 | 0.0 | 7.69 Comm | 0.064571 | 0.064571 | 0.064571 | 0.0 | 4.11 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.07 Other | | 0.1755 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134700 -127.55073 -127.55073 -198.04302 8.7560957 0.098770643 -602.98392 -127.55073 0 1134800 -127.56028 -127.56028 28.502472 23.725663 5.5204936 56.261258 -127.56028 0 1134900 -127.56037 -127.56037 1.4381733 0.63618126 0.16706281 3.5112758 -127.56037 0 1135000 -127.56037 -127.56037 -0.64991753 -1.3670875 -0.37812085 -0.20454422 -127.56037 0 1135100 -127.56037 -127.56037 -0.00029027872 -0.054876116 0.031411128 0.022594152 -127.56037 0 1135200 -127.56037 -127.56037 0.00015762294 0.00062702477 -0.00033922266 0.00018506672 -127.56037 0 1135300 -127.56037 -127.56037 6.9986267e-07 1.9366992e-06 -1.7191746e-05 1.7354635e-05 -127.56037 0 1135400 -127.56037 -127.56037 -2.4355929e-06 -3.0427641e-06 -1.257606e-06 -3.0064085e-06 -127.56037 0 1135500 -127.56037 -127.56037 6.1822902e-10 1.3500654e-09 3.4161982e-10 1.6300181e-10 -127.56037 0 1135507 -127.56037 -127.56037 -1.1696568e-09 -1.8536538e-10 2.7879273e-10 -3.6023978e-09 -127.56037 0 Loop time of 1.22991 on 1 procs for 807 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.550734036 -127.560372799 -127.560372799 Force two-norm initial, final = 1.27442 1.25701e-11 Force max component initial, final = 1.24286 7.42537e-12 Final line search alpha, max atom move = 1 7.42537e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92701 | 0.92701 | 0.92701 | 0.0 | 75.37 Neigh | 0.14548 | 0.14548 | 0.14548 | 0.0 | 11.83 Comm | 0.047295 | 0.047295 | 0.047295 | 0.0 | 3.85 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.08 Other | | 0.109 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 Neighbor list builds = 160 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135507 -127.64498 -127.64498 -213.08086 -4.0749247 8.4101436 -643.57781 -127.64498 0 1135600 -127.65601 -127.65601 -24.283913 -10.5014 -71.87374 9.5234006 -127.65601 0 1135700 -127.65629 -127.65629 0.11991734 2.0715932 -0.066754021 -1.6450872 -127.65629 0 1135800 -127.65631 -127.65631 -0.37356384 -1.1688781 -0.099420739 0.14760729 -127.65631 0 1135900 -127.65631 -127.65631 0.19256777 0.082435335 0.22570579 0.2695622 -127.65631 0 1136000 -127.65631 -127.65631 0.013572728 0.031645182 0.031905712 -0.022832711 -127.65631 0 1136100 -127.65631 -127.65631 0.010337827 -0.018379532 0.036138015 0.013254998 -127.65631 0 1136200 -127.65631 -127.65631 0.004634396 -0.0095823662 0.0012057587 0.022279795 -127.65631 0 1136300 -127.65631 -127.65631 0.00086649655 0.0006574604 0.0016886958 0.00025333344 -127.65631 0 1136400 -127.65631 -127.65631 3.2157085e-05 5.5405098e-05 2.5309033e-05 1.5757124e-05 -127.65631 0 1136500 -127.65631 -127.65631 1.1665479e-07 -1.0684054e-07 7.3447977e-07 -2.7767485e-07 -127.65631 0 1136600 -127.65631 -127.65631 -1.1386871e-08 1.0415824e-07 6.3843805e-08 -2.0216266e-07 -127.65631 0 1136700 -127.65631 -127.65631 1.391931e-09 1.1492955e-09 1.1190666e-09 1.9074309e-09 -127.65631 0 1136716 -127.65631 -127.65631 1.5091448e-09 4.4297774e-10 3.7600354e-09 3.2442143e-10 -127.65631 0 Loop time of 1.81643 on 1 procs for 1209 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.644983386 -127.65630902 -127.65630902 Force two-norm initial, final = 1.36071 8.45561e-12 Force max component initial, final = 1.32576 7.7414e-12 Final line search alpha, max atom move = 1 7.7414e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4025 | 1.4025 | 1.4025 | 0.0 | 77.21 Neigh | 0.17826 | 0.17826 | 0.17826 | 0.0 | 9.81 Comm | 0.069088 | 0.069088 | 0.069088 | 0.0 | 3.80 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.02 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.07 Other | | 0.1649 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51788 ave 51788 max 51788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51788 Ave neighs/atom = 446.448 Neighbor list builds = 192 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136716 -127.74638 -127.74638 -227.34608 -26.39293 13.760083 -669.4054 -127.74638 0 1136800 -127.75835 -127.75835 6.3924328 -1.1828462 11.501068 8.8590763 -127.75835 0 1136900 -127.75874 -127.75874 1.7884282 1.6046239 2.0035819 1.7570789 -127.75874 0 1137000 -127.75874 -127.75874 -0.19715023 -0.66424013 -0.13134535 0.20413479 -127.75874 0 1137100 -127.75874 -127.75874 -0.032341549 -0.078700396 0.044852929 -0.06317718 -127.75874 0 1137200 -127.75874 -127.75874 -0.027657864 0.33663743 -0.24388421 -0.17572682 -127.75874 0 1137300 -127.75874 -127.75874 0.019428384 0.01326681 0.024199614 0.020818729 -127.75874 0 1137400 -127.75874 -127.75874 0.00013375018 3.8332784e-05 6.7954e-05 0.00029496376 -127.75874 0 1137500 -127.75874 -127.75874 1.5144304e-06 2.4431574e-06 2.4247595e-06 -3.2462578e-07 -127.75874 0 1137571 -127.75874 -127.75874 -2.5174802e-09 1.9147432e-08 -1.3794003e-08 -1.290587e-08 -127.75874 0 Loop time of 1.37048 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.746378909 -127.7587422 -127.7587422 Force two-norm initial, final = 1.41629 5.78242e-11 Force max component initial, final = 1.37813 3.93906e-11 Final line search alpha, max atom move = 1 3.93906e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 74.41 Neigh | 0.17016 | 0.17016 | 0.17016 | 0.0 | 12.42 Comm | 0.054919 | 0.054919 | 0.054919 | 0.0 | 4.01 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.08 Other | | 0.1244 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51788 ave 51788 max 51788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51788 Ave neighs/atom = 446.448 Neighbor list builds = 170 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 : 1137571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137571 -127.84944 -127.84944 -223.9986 -52.14756 29.788393 -649.63665 -127.84944 0 1137600 -127.86009 -127.86009 9.3611228 14.60035 1.5106849 11.972334 -127.86009 0 1137700 -127.86136 -127.86136 3.4454722 7.9534247 10.033869 -7.6508767 -127.86136 0 1137800 -127.86137 -127.86137 -0.14392434 -0.2647911 -0.13162996 -0.035351967 -127.86137 0 1137900 -127.86137 -127.86137 -0.66434669 -1.2111502 -0.60573104 -0.17615885 -127.86137 0 1138000 -127.86137 -127.86137 0.004591565 0.012484312 0.00046049638 0.00082988697 -127.86137 0 1138100 -127.86137 -127.86137 0.068955379 0.070590595 0.097395984 0.038879558 -127.86137 0 1138200 -127.86137 -127.86137 0.0014327311 0.0081655811 0.0010630441 -0.0049304319 -127.86137 0 1138300 -127.86137 -127.86137 9.6017367e-06 -0.036413348 0.020126191 0.016315962 -127.86137 0 1138400 -127.86137 -127.86137 -2.4742455e-05 -2.9593863e-05 -1.8897085e-05 -2.5736417e-05 -127.86137 0 1138500 -127.86137 -127.86137 2.7966723e-07 7.0915912e-07 2.1929619e-07 -8.9453629e-08 -127.86137 0 1138541 -127.86137 -127.86137 -3.7437966e-11 3.5797758e-10 -7.910763e-10 3.2078482e-10 -127.86137 0 Loop time of 1.49208 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.849442989 -127.861373001 -127.861373001 Force two-norm initial, final = 1.37947 2.51436e-11 Force max component initial, final = 1.33661 7.40323e-12 Final line search alpha, max atom move = 1 7.40323e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 76.60 Neigh | 0.15126 | 0.15126 | 0.15126 | 0.0 | 10.14 Comm | 0.05874 | 0.05874 | 0.05874 | 0.0 | 3.94 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.02 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.08 Other | | 0.1377 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51783 ave 51783 max 51783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51783 Ave neighs/atom = 446.405 Neighbor list builds = 160 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 : 1138541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138541 -127.94486 -127.94486 -207.41516 -86.044479 50.095977 -586.29698 -127.94486 0 1138600 -127.95405 -127.95405 9.1922317 23.779899 -76.010132 79.806928 -127.95405 0 1138700 -127.95449 -127.95449 -0.29851947 -1.7674741 0.38883967 0.48307605 -127.95449 0 1138800 -127.95449 -127.95449 -1.3171205 -2.5215086 -0.53175853 -0.89809449 -127.95449 0 1138900 -127.9545 -127.9545 0.046576684 0.073093511 0.046297132 0.02033941 -127.9545 0 1139000 -127.9545 -127.9545 0.0011747727 0.014349166 -0.020678084 0.009853237 -127.9545 0 1139100 -127.9545 -127.9545 0.001541417 0.0055840693 0.0098104235 -0.010770242 -127.9545 0 1139200 -127.9545 -127.9545 0.0021904255 -0.0034394025 0.005197736 0.0048129431 -127.9545 0 1139227 -127.9545 -127.9545 -0.0035149792 -0.00065831856 -0.0080959343 -0.0017906848 -127.9545 0 Loop time of 1.07057 on 1 procs for 686 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.944861529 -127.954496795 -127.954496795 Force two-norm initial, final = 1.25646 2.02872e-05 Force max component initial, final = 1.20559 1.66382e-05 Final line search alpha, max atom move = 1 1.66382e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78891 | 0.78891 | 0.78891 | 0.0 | 73.69 Neigh | 0.14525 | 0.14525 | 0.14525 | 0.0 | 13.57 Comm | 0.042555 | 0.042555 | 0.042555 | 0.0 | 3.98 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.07 Other | | 0.09297 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51839 ave 51839 max 51839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51839 Ave neighs/atom = 446.888 Neighbor list builds = 151 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 : 1139227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139227 -128.02029 -128.02029 -159.46283 -116.39143 81.372016 -443.36908 -128.02029 0 1139300 -128.02577 -128.02577 2.8963259 6.3052538 -1.2726717 3.6563955 -128.02577 0 1139400 -128.0259 -128.0259 -0.63719507 -0.51272046 -1.6452762 0.24641147 -128.0259 0 1139500 -128.0259 -128.0259 -0.25406962 -0.21250505 -0.26843767 -0.28126613 -128.0259 0 1139600 -128.0259 -128.0259 -0.13412718 0.18283716 -0.77312961 0.18791092 -128.0259 0 1139700 -128.0259 -128.0259 0.013800321 0.016424232 0.016190722 0.0087860084 -128.0259 0 1139800 -128.0259 -128.0259 0.020703293 0.028073851 0.030564943 0.0034710861 -128.0259 0 1139900 -128.0259 -128.0259 0.018348776 0.026953675 0.027370634 0.00072201944 -128.0259 0 1140000 -128.0259 -128.0259 -0.009662062 -0.012308252 -0.010727775 -0.0059501599 -128.0259 0 1140100 -128.0259 -128.0259 5.0313253e-05 -0.00039360344 3.3799753e-05 0.00051074345 -128.0259 0 1140200 -128.0259 -128.0259 3.0962012e-06 3.7322153e-05 2.3021003e-05 -5.1054552e-05 -128.0259 0 1140300 -128.0259 -128.0259 4.3114723e-08 5.9603487e-08 2.8431877e-08 4.1308804e-08 -128.0259 0 1140377 -128.0259 -128.0259 6.0156166e-10 1.3007497e-09 3.2473189e-10 1.7920338e-10 -128.0259 0 Loop time of 1.76285 on 1 procs for 1150 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 = -128.020292715 -128.025904602 -128.025904602 Force two-norm initial, final = 0.982736 5.90571e-12 Force max component initial, final = 0.91123 2.67245e-12 Final line search alpha, max atom move = 1 2.67245e-12 Iterations, force evaluations = 1150 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 80.76 Neigh | 0.10759 | 0.10759 | 0.10759 | 0.0 | 6.10 Comm | 0.063678 | 0.063678 | 0.063678 | 0.0 | 3.61 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.02 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.08 Other | | 0.1662 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51863 ave 51863 max 51863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51863 Ave neighs/atom = 447.095 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140377 -128.06377 -128.06377 -96.142084 -149.1394 114.65136 -253.93821 -128.06377 0 1140400 -128.06533 -128.06533 0.94788458 -28.676264 2.9638048 28.556113 -128.06533 0 1140500 -128.06554 -128.06554 -1.2517744 1.2917994 -0.99001353 -4.0571089 -128.06554 0 1140600 -128.06554 -128.06554 0.066440376 0.37799658 -0.42277747 0.24410201 -128.06554 0 1140700 -128.06554 -128.06554 0.13899574 0.43752644 0.052368015 -0.072907237 -128.06554 0 1140800 -128.06554 -128.06554 0.23240644 0.31956208 0.14346497 0.23419228 -128.06554 0 1140900 -128.06554 -128.06554 -0.0071124357 0.010452298 0.00015626411 -0.03194587 -128.06554 0 1141000 -128.06554 -128.06554 -0.002911494 0.0011660129 -0.024140607 0.014240112 -128.06554 0 1141100 -128.06554 -128.06554 0.0014344889 0.0010562637 0.0009555694 0.0022916336 -128.06554 0 1141113 -128.06554 -128.06554 0.00113509 -0.014705767 0.016845256 0.001265781 -128.06554 0 Loop time of 1.74686 on 1 procs for 736 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 = -128.063772544 -128.065544408 -128.065544408 Force two-norm initial, final = 0.661611 4.6082e-05 Force max component initial, final = 0.52171 3.45939e-05 Final line search alpha, max atom move = 1 3.45939e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.309 | 1.309 | 1.309 | 0.0 | 74.93 Neigh | 0.19499 | 0.19499 | 0.19499 | 0.0 | 11.16 Comm | 0.054539 | 0.054539 | 0.054539 | 0.0 | 3.12 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.05 Other | | 0.1873 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 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 : 1141113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141113 -128.07054 -128.07054 -15.380948 -155.27964 142.58076 -33.443964 -128.07054 0 1141200 -128.07063 -128.07063 0.34661333 -1.6959455 2.1614374 0.57434809 -128.07063 0 1141300 -128.07063 -128.07063 0.053964189 -0.0081913536 0.19292018 -0.022836259 -128.07063 0 1141400 -128.07063 -128.07063 0.01825312 0.074813372 0.061703981 -0.081757993 -128.07063 0 1141500 -128.07063 -128.07063 -0.00019790437 -0.0015000321 -0.0015346778 0.0024409968 -128.07063 0 1141600 -128.07063 -128.07063 -4.7836413e-05 -0.00018412652 0.00021646717 -0.00017584988 -128.07063 0 1141700 -128.07063 -128.07063 -2.4298527e-06 -3.8342225e-06 -1.6561008e-06 -1.7992348e-06 -128.07063 0 1141763 -128.07063 -128.07063 4.4419139e-06 5.3777517e-06 3.0465456e-06 4.9014444e-06 -128.07063 0 Loop time of 1.91866 on 1 procs for 650 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 = -128.070537079 -128.070633062 -128.070633062 Force two-norm initial, final = 0.438708 1.62715e-08 Force max component initial, final = 0.318953 1.10484e-08 Final line search alpha, max atom move = 1 1.10484e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6213 | 1.6213 | 1.6213 | 0.0 | 84.50 Neigh | 0.020812 | 0.020812 | 0.020812 | 0.0 | 1.08 Comm | 0.093232 | 0.093232 | 0.093232 | 0.0 | 4.86 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.04 Other | | 0.1824 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1141763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141763 -128.04665 -128.04665 60.586638 -147.3873 165.97941 163.1678 -128.04665 0 1141800 -128.04731 -128.04731 -2.4257423 -5.973237 -0.24169159 -1.0622982 -128.04731 0 1141900 -128.04737 -128.04737 0.87618992 -0.043123622 2.0345381 0.63715524 -128.04737 0 1142000 -128.04737 -128.04737 0.36000462 0.23815269 0.70644008 0.13542107 -128.04737 0 1142100 -128.04737 -128.04737 0.030883063 0.42047095 -0.48866556 0.16084379 -128.04737 0 1142200 -128.04737 -128.04737 0.0057322774 -0.0018959829 0.01320088 0.0058919349 -128.04737 0 1142300 -128.04737 -128.04737 0.00012019943 0.0011732061 -0.0016152485 0.00080264075 -128.04737 0 1142400 -128.04737 -128.04737 0.00039422335 0.00044527194 0.00041657923 0.00032081887 -128.04737 0 1142500 -128.04737 -128.04737 2.5731858e-08 8.2076061e-07 -1.3730605e-06 6.2949542e-07 -128.04737 0 1142600 -128.04737 -128.04737 -6.3284986e-09 -4.1689254e-09 -7.5520185e-09 -7.2645518e-09 -128.04737 0 1142649 -128.04737 -128.04737 -3.1485216e-09 8.6345773e-09 -8.1618361e-09 -9.918306e-09 -128.04737 0 Loop time of 2.64755 on 1 procs for 886 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 = -128.046645077 -128.047371187 -128.047371187 Force two-norm initial, final = 0.571752 3.1968e-11 Force max component initial, final = 0.34092 2.03713e-11 Final line search alpha, max atom move = 1 2.03713e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1179 | 2.1179 | 2.1179 | 0.0 | 79.99 Neigh | 0.11773 | 0.11773 | 0.11773 | 0.0 | 4.45 Comm | 0.083271 | 0.083271 | 0.083271 | 0.0 | 3.15 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.05 Other | | 0.3272 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142649 -128.00482 -128.00482 103.77256 -131.44448 160.75334 282.00882 -128.00482 0 1142700 -128.00672 -128.00672 4.0686699 -2.0941465 17.169252 -2.8690958 -128.00672 0 1142800 -128.00681 -128.00681 1.0375347 1.629347 -1.9004184 3.3836757 -128.00681 0 1142900 -128.00681 -128.00681 1.5391384 0.80118535 1.5694963 2.2467337 -128.00681 0 1143000 -128.00681 -128.00681 0.06653181 0.047458321 0.073519795 0.078617314 -128.00681 0 1143100 -128.00681 -128.00681 0.014378829 0.07413582 -0.056829137 0.025829804 -128.00681 0 1143184 -128.00681 -128.00681 0.0014871284 0.002514978 0.00025763171 0.0016887754 -128.00681 0 Loop time of 2.06249 on 1 procs for 535 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 = -128.004822602 -128.006811928 -128.006811928 Force two-norm initial, final = 0.73363 8.31778e-06 Force max component initial, final = 0.579313 5.16856e-06 Final line search alpha, max atom move = 1 5.16856e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 75.17 Neigh | 0.23205 | 0.23205 | 0.23205 | 0.0 | 11.25 Comm | 0.068708 | 0.068708 | 0.068708 | 0.0 | 3.33 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.04 Other | | 0.2104 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 111 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 : 1143184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143184 -127.95698 -127.95698 124.52375 -110.35119 147.03332 336.88912 -127.95698 0 1143200 -127.95932 -127.95932 -44.733914 -122.89204 -38.373548 27.063845 -127.95932 0 1143300 -127.95965 -127.95965 -2.74115 0.60437779 -8.1634813 -0.66434649 -127.95965 0 1143400 -127.95966 -127.95966 -0.069677969 -0.016209256 -0.13490768 -0.057916972 -127.95966 0 1143500 -127.95966 -127.95966 0.027631692 0.069556645 0.20251309 -0.18917466 -127.95966 0 1143600 -127.95966 -127.95966 -0.0068619432 0.024179201 -0.028353335 -0.016411695 -127.95966 0 1143700 -127.95966 -127.95966 7.7299149e-05 0.00013253023 0.00036726954 -0.00026790232 -127.95966 0 1143800 -127.95966 -127.95966 5.5508446e-06 3.9736454e-06 9.4524099e-06 3.2264785e-06 -127.95966 0 1143823 -127.95966 -127.95966 -5.6133221e-07 -1.8312736e-06 -1.7221156e-06 1.8693926e-06 -127.95966 0 Loop time of 2.3513 on 1 procs for 639 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 = -127.956980691 -127.959662703 -127.959662703 Force two-norm initial, final = 0.806347 1.57517e-08 Force max component initial, final = 0.692192 3.84074e-09 Final line search alpha, max atom move = 1 3.84074e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.747 | 1.747 | 1.747 | 0.0 | 74.30 Neigh | 0.24172 | 0.24172 | 0.24172 | 0.0 | 10.28 Comm | 0.137 | 0.137 | 0.137 | 0.0 | 5.83 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.04 Other | | 0.2245 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143823 -127.91121 -127.91121 120.41975 -92.322191 124.70541 328.87603 -127.91121 0 1143900 -127.9137 -127.9137 3.2894825 10.172354 7.1228804 -7.4267864 -127.9137 0 1144000 -127.91375 -127.91375 -0.29815038 -0.18432023 -0.79930145 0.089170533 -127.91375 0 1144100 -127.91375 -127.91375 0.062946656 0.50914752 -0.42566365 0.1053561 -127.91375 0 1144200 -127.91375 -127.91375 0.33502002 0.6300968 -0.01232771 0.38729096 -127.91375 0 1144300 -127.91375 -127.91375 0.010961716 -0.20713205 0.042350751 0.19766645 -127.91375 0 1144400 -127.91375 -127.91375 -0.0031400918 0.0058387616 -0.005589429 -0.009669608 -127.91375 0 1144500 -127.91375 -127.91375 0.0043846114 0.0062584533 -0.0011416941 0.0080370751 -127.91375 0 1144600 -127.91375 -127.91375 -0.00015187896 -0.0014570344 -0.00097091934 0.0019723169 -127.91375 0 1144700 -127.91375 -127.91375 2.4653736e-06 1.1187843e-05 4.4313709e-06 -8.2230931e-06 -127.91375 0 1144777 -127.91375 -127.91375 -6.4250404e-08 -3.8175837e-07 -4.096615e-07 5.9866866e-07 -127.91375 0 Loop time of 3.14587 on 1 procs for 954 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 = -127.911214827 -127.913749682 -127.913749682 Force two-norm initial, final = 0.765163 1.8403e-09 Force max component initial, final = 0.675898 1.23031e-09 Final line search alpha, max atom move = 1 1.23031e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5769 | 2.5769 | 2.5769 | 0.0 | 81.92 Neigh | 0.13401 | 0.13401 | 0.13401 | 0.0 | 4.26 Comm | 0.15317 | 0.15317 | 0.15317 | 0.0 | 4.87 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.04 Other | | 0.2801 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 117 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 : 1144777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144777 -127.87203 -127.87203 105.46821 -69.821502 101.61119 284.61495 -127.87203 0 1144800 -127.87374 -127.87374 1.6243385 -4.1439199 -0.19667845 9.2136139 -127.87374 0 1144900 -127.87393 -127.87393 1.1767679 2.4964292 0.05856249 0.97531201 -127.87393 0 1145000 -127.87393 -127.87393 0.32863119 0.25129858 0.13241696 0.60217803 -127.87393 0 1145100 -127.87393 -127.87393 0.52241096 0.83024584 0.37559119 0.36139585 -127.87393 0 1145200 -127.87393 -127.87393 -0.0010209122 0.00036022838 -0.0027227316 -0.00070023341 -127.87393 0 1145300 -127.87393 -127.87393 4.4815642e-06 4.1053641e-05 -4.7300555e-05 1.9691607e-05 -127.87393 0 1145400 -127.87393 -127.87393 -9.3189411e-09 -6.1072963e-09 -2.8163242e-09 -1.9033203e-08 -127.87393 0 1145500 -127.87393 -127.87393 7.3142617e-09 2.0869072e-08 -4.1947049e-09 5.2684182e-09 -127.87393 0 1145509 -127.87393 -127.87393 -2.097319e-09 -6.3974813e-10 -3.7078272e-09 -1.9443818e-09 -127.87393 0 Loop time of 2.42588 on 1 procs for 732 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 = -127.872025606 -127.873934605 -127.873934605 Force two-norm initial, final = 0.653213 1.03801e-11 Force max component initial, final = 0.585078 7.62344e-12 Final line search alpha, max atom move = 1 7.62344e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8382 | 1.8382 | 1.8382 | 0.0 | 75.78 Neigh | 0.19576 | 0.19576 | 0.19576 | 0.0 | 8.07 Comm | 0.1068 | 0.1068 | 0.1068 | 0.0 | 4.40 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.04 Other | | 0.2839 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 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 : 1145509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145509 -127.84187 -127.84187 80.841242 -49.698224 72.712929 219.50902 -127.84187 0 1145600 -127.843 -127.843 14.021017 10.923656 25.399829 5.7395665 -127.843 0 1145700 -127.84302 -127.84302 0.25955731 0.18190814 -0.049138793 0.64590258 -127.84302 0 1145800 -127.84302 -127.84302 0.24074534 0.40500307 -0.031286583 0.34851954 -127.84302 0 1145900 -127.84302 -127.84302 -0.027059204 -0.029974522 0.070393764 -0.12159685 -127.84302 0 1146000 -127.84302 -127.84302 -0.031416761 0.011821891 -0.094682443 -0.011389732 -127.84302 0 1146100 -127.84302 -127.84302 -0.038205095 -0.017673344 -0.0019552081 -0.094986732 -127.84302 0 1146200 -127.84302 -127.84302 -0.004248876 -0.005681041 0.010010774 -0.017076361 -127.84302 0 1146300 -127.84302 -127.84302 1.1993705e-06 -5.1642808e-06 -5.1982263e-06 1.3960619e-05 -127.84302 0 1146400 -127.84302 -127.84302 1.0886479e-06 2.503484e-06 -6.5538639e-07 1.417846e-06 -127.84302 0 1146419 -127.84302 -127.84302 6.383993e-08 1.9505791e-07 1.1659513e-07 -1.2013325e-07 -127.84302 0 Loop time of 2.73596 on 1 procs for 910 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 = -127.841866459 -127.84301565 -127.84301565 Force two-norm initial, final = 0.498485 5.86357e-10 Force max component initial, final = 0.451342 4.01157e-10 Final line search alpha, max atom move = 1 4.01157e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1826 | 2.1826 | 2.1826 | 0.0 | 79.78 Neigh | 0.166 | 0.166 | 0.166 | 0.0 | 6.07 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 3.90 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.05 Other | | 0.2791 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146419 -127.82194 -127.82194 51.88718 -35.620631 46.273591 145.00858 -127.82194 0 1146500 -127.82244 -127.82244 -2.1897261 -7.2484407 13.304615 -12.625352 -127.82244 0 1146600 -127.82245 -127.82245 0.34190129 0.19172968 0.62596243 0.20801174 -127.82245 0 1146700 -127.82245 -127.82245 -0.0070611153 0.16216458 -0.40073902 0.2173911 -127.82245 0 1146800 -127.82245 -127.82245 -0.053506619 -0.039135774 -0.13524806 0.013863975 -127.82245 0 1146900 -127.82245 -127.82245 -0.028353261 -0.047220461 0.069671342 -0.10751067 -127.82245 0 1147000 -127.82245 -127.82245 -0.0061505577 -0.021397112 -0.009171319 0.012116758 -127.82245 0 1147100 -127.82245 -127.82245 0.0032938285 0.0058032608 0.0044714644 -0.00039323961 -127.82245 0 1147200 -127.82245 -127.82245 -0.00014349143 -2.9557933e-05 -0.00028126983 -0.00011964652 -127.82245 0 1147300 -127.82245 -127.82245 -2.2131119e-07 -3.0049264e-07 -1.2892285e-07 -2.3451806e-07 -127.82245 0 1147400 -127.82245 -127.82245 7.0489984e-09 -4.6980642e-09 9.8771545e-09 1.5967905e-08 -127.82245 0 1147412 -127.82245 -127.82245 3.0795e-09 2.4834161e-09 6.5022479e-10 6.1048592e-09 -127.82245 0 Loop time of 2.65361 on 1 procs for 993 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 = -127.821941426 -127.822453998 -127.822453998 Force two-norm initial, final = 0.329486 1.62906e-11 Force max component initial, final = 0.29821 1.25544e-11 Final line search alpha, max atom move = 1 1.25544e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1183 | 2.1183 | 2.1183 | 0.0 | 79.83 Neigh | 0.14019 | 0.14019 | 0.14019 | 0.0 | 5.28 Comm | 0.10767 | 0.10767 | 0.10767 | 0.0 | 4.06 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.05 Other | | 0.2859 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 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 : 1147412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147412 -127.81289 -127.81289 24.346665 -16.33762 22.451297 66.926318 -127.81289 0 1147500 -127.813 -127.813 -0.29135513 -0.34082355 -0.37369925 -0.15954258 -127.813 0 1147600 -127.813 -127.813 -0.30012817 -0.094261521 -0.6879929 -0.1181301 -127.813 0 1147700 -127.813 -127.813 -0.041675883 -0.12430645 0.094166885 -0.094888078 -127.813 0 1147800 -127.813 -127.813 -0.01397558 -0.0054453164 0.0046223857 -0.04110381 -127.813 0 1147900 -127.813 -127.813 -0.0010565617 -0.014933978 -0.020417128 0.032181421 -127.813 0 1147923 -127.813 -127.813 0.011215369 0.010763323 0.0054800366 0.017402748 -127.813 0 Loop time of 1.53863 on 1 procs for 511 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 = -127.812889682 -127.813000809 -127.813000809 Force two-norm initial, final = 0.152707 4.43835e-05 Force max component initial, final = 0.137651 3.57929e-05 Final line search alpha, max atom move = 1 3.57929e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1773 | 1.1773 | 1.1773 | 0.0 | 76.51 Neigh | 0.058029 | 0.058029 | 0.058029 | 0.0 | 3.77 Comm | 0.036683 | 0.036683 | 0.036683 | 0.0 | 2.38 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.05 Other | | 0.2658 | | | 17.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1147923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147923 -127.81483 -127.81483 -4.2558591 2.6012848 -3.5808004 -11.788062 -127.81483 0 1148000 -127.81484 -127.81484 -0.024651643 -0.024317988 -0.019546534 -0.030090406 -127.81484 0 1148100 -127.81484 -127.81484 -0.0028006403 -0.0038905698 -0.0027642426 -0.0017471085 -127.81484 0 1148146 -127.81484 -127.81484 -0.0013261566 -0.0044039851 0.0014790956 -0.0010535805 -127.81484 0 Loop time of 0.559133 on 1 procs for 223 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 = -127.814834851 -127.814838119 -127.814838119 Force two-norm initial, final = 0.0264993 1.32655e-05 Force max component initial, final = 0.0242465 9.05831e-06 Final line search alpha, max atom move = 1 9.05831e-06 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48239 | 0.48239 | 0.48239 | 0.0 | 86.27 Neigh | 0.0095227 | 0.0095227 | 0.0095227 | 0.0 | 1.70 Comm | 0.013388 | 0.013388 | 0.013388 | 0.0 | 2.39 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.05 Other | | 0.0535 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 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 : 1148146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148146 -127.82775 -127.82775 -34.102499 17.31683 -28.655395 -90.968932 -127.82775 0 1148200 -127.82794 -127.82794 -0.84682751 -0.49983332 0.27094777 -2.311597 -127.82794 0 1148300 -127.82795 -127.82795 -0.025338057 0.061877272 -0.36026756 0.22237612 -127.82795 0 1148400 -127.82795 -127.82795 -0.048743921 0.27494708 -0.29734699 -0.12383185 -127.82795 0 1148500 -127.82795 -127.82795 0.0474359 0.019117613 0.031229434 0.091960653 -127.82795 0 1148600 -127.82795 -127.82795 -0.026841702 -0.047644737 -0.065544115 0.032663746 -127.82795 0 1148700 -127.82795 -127.82795 -7.0471121e-07 0.0011353358 -0.0011990786 6.1628658e-05 -127.82795 0 1148800 -127.82795 -127.82795 9.5272047e-06 8.8122083e-06 1.0069823e-05 9.6995832e-06 -127.82795 0 1148900 -127.82795 -127.82795 5.4394131e-08 -1.0830034e-08 1.6365032e-07 1.0362109e-08 -127.82795 0 1149000 -127.82795 -127.82795 -4.9648375e-09 1.626346e-10 -9.3189992e-09 -5.738148e-09 -127.82795 0 1149075 -127.82795 -127.82795 1.7967886e-09 9.0813355e-10 5.1661473e-09 -6.8391488e-10 -127.82795 0 Loop time of 3.2451 on 1 procs for 929 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 = -127.827751991 -127.82795109 -127.82795109 Force two-norm initial, final = 0.204083 1.22698e-11 Force max component initial, final = 0.187109 1.06252e-11 Final line search alpha, max atom move = 1 1.06252e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6522 | 2.6522 | 2.6522 | 0.0 | 81.73 Neigh | 0.10394 | 0.10394 | 0.10394 | 0.0 | 3.20 Comm | 0.084324 | 0.084324 | 0.084324 | 0.0 | 2.60 Output | 0.016392 | 0.016392 | 0.016392 | 0.0 | 0.51 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.04 Other | | 0.3869 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 1149075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149075 -127.85134 -127.85134 -55.691729 40.030825 -50.294848 -156.81116 -127.85134 0 1149100 -127.85192 -127.85192 -6.0623314 -12.869391 -2.0460544 -3.2715491 -127.85192 0 1149200 -127.85199 -127.85199 0.55232165 1.0377771 -1.4519168 2.0711046 -127.85199 0 1149300 -127.85199 -127.85199 -0.13132443 -1.1017701 0.79151679 -0.083719933 -127.85199 0 1149400 -127.85199 -127.85199 0.12840666 0.66640437 0.0014254772 -0.28260986 -127.85199 0 1149500 -127.85199 -127.85199 0.018546238 -0.0023837356 -0.046983736 0.10500618 -127.85199 0 1149600 -127.85199 -127.85199 0.039221443 0.043304369 -0.042475111 0.11683507 -127.85199 0 1149700 -127.85199 -127.85199 0.015508528 -0.05772281 0.068991824 0.03525657 -127.85199 0 1149800 -127.85199 -127.85199 0.010051738 0.03682039 0.022330663 -0.02899584 -127.85199 0 1149900 -127.85199 -127.85199 -0.00099463626 -0.0029880466 0.00079448006 -0.00079034219 -127.85199 0 1150000 -127.85199 -127.85199 -2.0955192e-05 -1.9571793e-05 -1.946827e-05 -2.3825514e-05 -127.85199 0 1150097 -127.85199 -127.85199 9.235108e-08 9.8254076e-08 -1.7946215e-09 1.8059378e-07 -127.85199 0 Loop time of 2.89497 on 1 procs for 1022 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 = -127.851341503 -127.85199277 -127.85199277 Force two-norm initial, final = 0.357331 5.89114e-10 Force max component initial, final = 0.322511 3.71432e-10 Final line search alpha, max atom move = 1 3.71432e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3348 | 2.3348 | 2.3348 | 0.0 | 80.65 Neigh | 0.16383 | 0.16383 | 0.16383 | 0.0 | 5.66 Comm | 0.090706 | 0.090706 | 0.090706 | 0.0 | 3.13 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.04 Other | | 0.3041 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 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 : 1150097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150097 -127.88477 -127.88477 -82.826926 51.60607 -74.745366 -225.34148 -127.88477 0 1150100 -127.88488 -127.88488 29.472027 -85.828132 65.66002 108.58419 -127.88488 0 1150200 -127.88606 -127.88606 0.25997026 0.80352914 5.7463502 -5.7699686 -127.88606 0 1150300 -127.88607 -127.88607 0.12684367 0.19646241 0.42282848 -0.23875988 -127.88607 0 1150400 -127.88607 -127.88607 0.13717666 0.66501504 -0.1233191 -0.13016597 -127.88607 0 1150500 -127.88607 -127.88607 -0.0072238724 -0.015376209 0.0027070774 -0.0090024855 -127.88607 0 1150600 -127.88607 -127.88607 -4.1242407e-05 -2.7263779e-05 0.00040610502 -0.00050256846 -127.88607 0 1150700 -127.88607 -127.88607 -6.3842656e-07 4.0287866e-06 -2.8724348e-07 -5.6568228e-06 -127.88607 0 1150800 -127.88607 -127.88607 2.699201e-09 1.403821e-08 -1.2966738e-08 7.0261316e-09 -127.88607 0 1150808 -127.88607 -127.88607 2.9842422e-08 2.6167688e-08 2.3054226e-08 4.0305351e-08 -127.88607 0 Loop time of 1.89075 on 1 procs for 711 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 = -127.884765945 -127.886072436 -127.886072436 Force two-norm initial, final = 0.511774 1.10079e-10 Force max component initial, final = 0.463395 8.28866e-11 Final line search alpha, max atom move = 1 8.28866e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4458 | 1.4458 | 1.4458 | 0.0 | 76.47 Neigh | 0.21605 | 0.21605 | 0.21605 | 0.0 | 11.43 Comm | 0.076288 | 0.076288 | 0.076288 | 0.0 | 4.03 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.04 Other | | 0.1517 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 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 : 1150808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150808 -127.92642 -127.92642 -99.488609 70.910621 -96.455634 -272.92082 -127.92642 0 1150900 -127.92833 -127.92833 -19.681574 -31.554178 -28.281612 0.79106733 -127.92833 0 1151000 -127.9284 -127.9284 2.4208991 0.39836978 4.5911448 2.2731828 -127.9284 0 1151100 -127.9284 -127.9284 -0.043548048 -0.0022535231 -0.16912794 0.040737315 -127.9284 0 1151200 -127.9284 -127.9284 0.17916034 0.31033466 -0.13203148 0.35917785 -127.9284 0 1151300 -127.9284 -127.9284 0.0015758312 -0.0071766379 0.0094744835 0.0024296479 -127.9284 0 1151400 -127.9284 -127.9284 5.8060666e-05 -0.00031354509 0.00047714107 1.058602e-05 -127.9284 0 1151500 -127.9284 -127.9284 5.4438888e-06 3.5615755e-06 5.1126715e-06 7.6574194e-06 -127.9284 0 1151600 -127.9284 -127.9284 -7.2658573e-09 7.0056178e-09 -2.0681083e-08 -8.1221069e-09 -127.9284 0 1151624 -127.9284 -127.9284 -9.4977234e-09 -1.568989e-09 -1.416843e-08 -1.2755751e-08 -127.9284 0 Loop time of 1.43342 on 1 procs for 816 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 = -127.926415963 -127.928397444 -127.928397444 Force two-norm initial, final = 0.627689 4.34531e-11 Force max component initial, final = 0.56113 2.91255e-11 Final line search alpha, max atom move = 1 2.91255e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0889 | 1.0889 | 1.0889 | 0.0 | 75.96 Neigh | 0.14897 | 0.14897 | 0.14897 | 0.0 | 10.39 Comm | 0.058728 | 0.058728 | 0.058728 | 0.0 | 4.10 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.07 Other | | 0.1356 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51981 ave 51981 max 51981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51981 Ave neighs/atom = 448.112 Neighbor list builds = 123 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151624 -127.97317 -127.97317 -112.03761 87.243832 -117.99806 -305.3586 -127.97317 0 1151700 -127.97559 -127.97559 -9.1269052 -16.218328 -30.76725 19.604862 -127.97559 0 1151800 -127.97564 -127.97564 0.093272604 -0.44256806 0.51041942 0.21196645 -127.97564 0 1151900 -127.97564 -127.97564 -0.0003288092 -0.074476859 0.051253269 0.022237163 -127.97564 0 1152000 -127.97564 -127.97564 0.016979878 -0.051388443 0.14343459 -0.041106519 -127.97564 0 1152100 -127.97564 -127.97564 0.0029235422 -0.019103085 -0.018369221 0.046242932 -127.97564 0 1152200 -127.97564 -127.97564 0.00018103368 -0.084914647 -0.0024564162 0.087914164 -127.97564 0 1152300 -127.97564 -127.97564 0.006099694 0.044780115 -0.0055291497 -0.020951883 -127.97564 0 1152400 -127.97564 -127.97564 -0.00035402135 -0.00013854906 0.00016943885 -0.0010929538 -127.97564 0 1152500 -127.97564 -127.97564 -1.7145177e-05 -0.00036801894 0.00017925233 0.00013733107 -127.97564 0 1152600 -127.97564 -127.97564 -1.4685297e-07 -5.0229245e-07 1.0184698e-07 -4.0113446e-08 -127.97564 0 1152700 -127.97564 -127.97564 1.3074447e-08 1.5981825e-08 6.933347e-09 1.630817e-08 -127.97564 0 1152796 -127.97564 -127.97564 -2.1576101e-09 -1.1020515e-09 -2.7260619e-09 -2.644717e-09 -127.97564 0 Loop time of 1.93902 on 1 procs for 1172 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 = -127.97316909 -127.975642056 -127.975642056 Force two-norm initial, final = 0.71261 9.46106e-12 Force max component initial, final = 0.62768 5.60261e-12 Final line search alpha, max atom move = 1 5.60261e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5613 | 1.5613 | 1.5613 | 0.0 | 80.52 Neigh | 0.1273 | 0.1273 | 0.1273 | 0.0 | 6.56 Comm | 0.068071 | 0.068071 | 0.068071 | 0.0 | 3.51 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.06 Other | | 0.1808 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52063 ave 52063 max 52063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52063 Ave neighs/atom = 448.819 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152796 -128.01975 -128.01975 -108.75101 108.08336 -136.27937 -298.05703 -128.01975 0 1152800 -128.0205 -128.0205 -90.986241 119.69468 57.668979 -450.32239 -128.0205 0 1152900 -128.0221 -128.0221 1.3172039 1.1847926 -0.1250601 2.8918793 -128.0221 0 1153000 -128.02215 -128.02215 -0.29472527 -0.37726049 -1.5715947 1.0646793 -128.02215 0 1153100 -128.02215 -128.02215 0.05850698 -0.41831122 0.56915322 0.024678938 -128.02215 0 1153200 -128.02215 -128.02215 0.043060124 0.18528944 -0.072878765 0.016769693 -128.02215 0 1153300 -128.02215 -128.02215 0.0008345506 0.0007437891 0.00091665846 0.00084320424 -128.02215 0 1153400 -128.02215 -128.02215 -1.2459273e-06 -5.7952718e-07 -1.4114923e-06 -1.7467624e-06 -128.02215 0 1153500 -128.02215 -128.02215 -1.0586495e-08 8.2859442e-08 1.3006163e-08 -1.2762509e-07 -128.02215 0 1153519 -128.02215 -128.02215 -9.877035e-09 1.6240239e-09 -9.2577176e-09 -2.1997411e-08 -128.02215 0 Loop time of 1.94525 on 1 procs for 723 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 = -128.019746652 -128.022146982 -128.022146982 Force two-norm initial, final = 0.72458 5.09852e-11 Force max component initial, final = 0.612516 4.52081e-11 Final line search alpha, max atom move = 1 4.52081e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5059 | 1.5059 | 1.5059 | 0.0 | 77.41 Neigh | 0.20878 | 0.20878 | 0.20878 | 0.0 | 10.73 Comm | 0.047661 | 0.047661 | 0.047661 | 0.0 | 2.45 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.014038 | 0.014038 | 0.014038 | 0.0 | 0.72 Other | | 0.1686 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52078 ave 52078 max 52078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52078 Ave neighs/atom = 448.948 Neighbor list builds = 136 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 : 1153519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153519 -128.05753 -128.05753 -85.089491 127.81963 -149.14733 -233.94077 -128.05753 0 1153600 -128.05905 -128.05905 0.31237776 -0.91547354 1.5117303 0.34087651 -128.05905 0 1153700 -128.05908 -128.05908 -0.41161772 -0.30896843 -0.27920801 -0.6466767 -128.05908 0 1153800 -128.05908 -128.05908 -0.017107345 0.010457016 -0.093410932 0.03163188 -128.05908 0 1153900 -128.05908 -128.05908 7.2607729e-05 0.017741372 0.00012682784 -0.017650377 -128.05908 0 1154000 -128.05908 -128.05908 2.0220787e-06 -2.5898263e-06 5.1232874e-06 3.5327751e-06 -128.05908 0 1154073 -128.05908 -128.05908 2.1799131e-08 -2.1980279e-07 3.9327683e-07 -1.0807665e-07 -128.05908 0 Loop time of 1.87103 on 1 procs for 554 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 = -128.057529017 -128.059081724 -128.059081724 Force two-norm initial, final = 0.638839 9.57328e-10 Force max component initial, final = 0.48064 8.07998e-10 Final line search alpha, max atom move = 1 8.07998e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4151 | 1.4151 | 1.4151 | 0.0 | 75.63 Neigh | 0.22298 | 0.22298 | 0.22298 | 0.0 | 11.92 Comm | 0.079199 | 0.079199 | 0.079199 | 0.0 | 4.23 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.04 Other | | 0.1529 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 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 : 1154073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154073 -128.07487 -128.07487 -36.90921 146.50765 -151.84342 -105.39187 -128.07487 0 1154100 -128.07521 -128.07521 -5.4748577 12.706176 -5.2747975 -23.855951 -128.07521 0 1154200 -128.07524 -128.07524 -0.12289951 -1.0017524 -0.27759532 0.91064923 -128.07524 0 1154300 -128.07524 -128.07524 -0.16453145 -0.52254425 0.057590983 -0.028641072 -128.07524 0 1154400 -128.07524 -128.07524 0.031477487 0.034478366 0.022316836 0.037637261 -128.07524 0 1154500 -128.07524 -128.07524 -4.0155579e-05 0.00032121569 -0.00020450284 -0.00023717959 -128.07524 0 1154600 -128.07524 -128.07524 -2.5303102e-06 1.6605831e-06 7.9349416e-07 -1.0045008e-05 -128.07524 0 1154700 -128.07524 -128.07524 -1.2876761e-06 -1.7560271e-06 -2.2029658e-06 9.5964422e-08 -128.07524 0 1154796 -128.07524 -128.07524 -2.5688604e-10 1.8733127e-09 -6.0221899e-09 3.3782191e-09 -128.07524 0 Loop time of 2.59644 on 1 procs for 723 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 = -128.074867498 -128.07524064 -128.07524064 Force two-norm initial, final = 0.4875 3.84921e-11 Force max component initial, final = 0.311911 1.23723e-11 Final line search alpha, max atom move = 1 1.23723e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.105 | 2.105 | 2.105 | 0.0 | 81.07 Neigh | 0.15619 | 0.15619 | 0.15619 | 0.0 | 6.02 Comm | 0.12732 | 0.12732 | 0.12732 | 0.0 | 4.90 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.04 Other | | 0.2067 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 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 : 1154796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154796 -128.06007 -128.06007 37.504867 157.55782 -141.02343 95.980205 -128.06007 0 1154800 -128.06023 -128.06023 87.412489 -10.381723 107.39255 165.22664 -128.06023 0 1154900 -128.06037 -128.06037 0.80182484 0.069899485 1.313104 1.0224711 -128.06037 0 1155000 -128.06037 -128.06037 -0.28265419 0.071728899 -0.49181053 -0.42788094 -128.06037 0 1155100 -128.06037 -128.06037 -0.30320217 -0.73231592 -0.18402215 0.0067315602 -128.06037 0 1155200 -128.06038 -128.06038 0.0059867369 0.0064770282 0.0081180772 0.0033651053 -128.06038 0 1155264 -128.06038 -128.06038 -0.0055245438 -0.013728248 -0.0079100202 0.0050646365 -128.06038 0 Loop time of 1.41095 on 1 procs for 468 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 = -128.060072724 -128.060375083 -128.060375083 Force two-norm initial, final = 0.479516 3.47062e-05 Force max component initial, final = 0.323624 2.8194e-05 Final line search alpha, max atom move = 1 2.8194e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1266 | 1.1266 | 1.1266 | 0.0 | 79.84 Neigh | 0.070661 | 0.070661 | 0.070661 | 0.0 | 5.01 Comm | 0.057709 | 0.057709 | 0.057709 | 0.0 | 4.09 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.04 Other | | 0.1553 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 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 : 1155264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155264 -128.00765 -128.00765 126.01601 152.54615 -117.87631 343.37818 -128.00765 0 1155300 -128.01032 -128.01032 12.117237 22.54571 -6.4723631 20.278364 -128.01032 0 1155400 -128.01058 -128.01058 -0.90761523 -0.75842739 -0.9749975 -0.98942078 -128.01058 0 1155500 -128.01058 -128.01058 -0.39591504 -0.40462264 -0.60997971 -0.17314278 -128.01058 0 1155600 -128.01058 -128.01058 -0.051637155 0.090525779 -0.10285023 -0.14258701 -128.01058 0 1155700 -128.01059 -128.01059 0.10646453 0.32704685 0.028364485 -0.036017737 -128.01059 0 1155800 -128.01059 -128.01059 -0.010829924 -0.020813006 -0.0046032803 -0.0070734865 -128.01059 0 1155900 -128.01059 -128.01059 0.003649307 0.00073510359 0.004059679 0.0061531384 -128.01059 0 1156000 -128.01059 -128.01059 -4.5769532e-06 -1.082403e-05 -5.8786404e-05 5.5879574e-05 -128.01059 0 1156100 -128.01059 -128.01059 1.1656692e-07 2.7341972e-08 2.1274864e-08 3.0108393e-07 -128.01059 0 1156200 -128.01059 -128.01059 3.0412193e-10 7.4350481e-09 1.6351843e-08 -2.2874525e-08 -128.01059 0 1156217 -128.01059 -128.01059 7.2691761e-10 -5.6656761e-09 -1.6809673e-09 9.5273962e-09 -128.01059 0 Loop time of 1.85262 on 1 procs for 953 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 = -128.007653933 -128.01058506 -128.01058506 Force two-norm initial, final = 0.827884 2.39059e-11 Force max component initial, final = 0.705352 1.95693e-11 Final line search alpha, max atom move = 1 1.95693e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4919 | 1.4919 | 1.4919 | 0.0 | 80.53 Neigh | 0.099696 | 0.099696 | 0.099696 | 0.0 | 5.38 Comm | 0.071544 | 0.071544 | 0.071544 | 0.0 | 3.86 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.06 Other | | 0.1882 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 1156217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156217 -127.9235 -127.9235 208.49072 131.99385 -86.284953 579.76326 -127.9235 0 1156300 -127.93107 -127.93107 1.1231127 1.6004412 2.1048934 -0.33599645 -127.93107 0 1156400 -127.93124 -127.93124 0.55526595 -1.007343 0.72031422 1.9528266 -127.93124 0 1156500 -127.93124 -127.93124 0.25807376 -0.056240557 0.54729822 0.2831636 -127.93124 0 1156600 -127.93124 -127.93124 -0.13501931 -0.21368251 -0.083767891 -0.10760753 -127.93124 0 1156700 -127.93124 -127.93124 -0.022624252 -0.014445838 -0.03898109 -0.01444583 -127.93124 0 1156800 -127.93124 -127.93124 -0.074517117 -0.12190195 -0.010089515 -0.091559882 -127.93124 0 1156900 -127.93124 -127.93124 -0.017527161 -0.0081070605 -0.025367762 -0.019106659 -127.93124 0 1157000 -127.93124 -127.93124 0.0017793688 -0.008246207 0.0013679936 0.01221632 -127.93124 0 1157100 -127.93124 -127.93124 0.0018816604 0.0023087545 0.00073137899 0.0026048478 -127.93124 0 1157125 -127.93124 -127.93124 -0.00057387002 -0.002253644 0.0025268037 -0.0019947698 -127.93124 0 Loop time of 2.31377 on 1 procs for 908 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 = -127.923500157 -127.931240036 -127.931240036 Force two-norm initial, final = 1.26932 8.40231e-06 Force max component initial, final = 1.19122 5.19446e-06 Final line search alpha, max atom move = 1 5.19446e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8437 | 1.8437 | 1.8437 | 0.0 | 79.68 Neigh | 0.13859 | 0.13859 | 0.13859 | 0.0 | 5.99 Comm | 0.080197 | 0.080197 | 0.080197 | 0.0 | 3.47 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.04 Other | | 0.2501 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 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 : 1157125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157125 -127.82152 -127.82152 265.38271 97.136634 -56.042074 755.05358 -127.82152 0 1157200 -127.83333 -127.83333 -26.651026 -37.045173 -24.549582 -18.358322 -127.83333 0 1157300 -127.83373 -127.83373 -18.181089 -21.102991 -24.452024 -8.9882512 -127.83373 0 1157400 -127.83376 -127.83376 0.6395561 0.65792943 0.76650074 0.49423814 -127.83376 0 1157500 -127.83376 -127.83376 0.079662482 0.054764506 0.16786557 0.016357375 -127.83376 0 1157600 -127.83376 -127.83376 0.065404212 0.11451483 0.035233789 0.04646402 -127.83376 0 1157700 -127.83376 -127.83376 0.046230094 0.024416918 0.05362416 0.060649205 -127.83376 0 1157800 -127.83376 -127.83376 0.037866237 -0.0054220896 0.10998991 0.0090308867 -127.83376 0 1157900 -127.83376 -127.83376 -0.0058175463 -0.004748701 -0.006517934 -0.0061860041 -127.83376 0 1158000 -127.83376 -127.83376 -3.3893366e-06 -5.2206986e-06 -3.1276963e-06 -1.8196149e-06 -127.83376 0 1158052 -127.83376 -127.83376 -3.620369e-07 -2.3346413e-06 5.9165989e-07 6.5687067e-07 -127.83376 0 Loop time of 2.35027 on 1 procs for 927 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 = -127.821524976 -127.833761396 -127.833761396 Force two-norm initial, final = 1.61378 5.14993e-09 Force max component initial, final = 1.55203 4.80183e-09 Final line search alpha, max atom move = 1 4.80183e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6584 | 1.6584 | 1.6584 | 0.0 | 70.56 Neigh | 0.26419 | 0.26419 | 0.26419 | 0.0 | 11.24 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 4.85 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.05 Other | | 0.3123 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 172 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 : 1158052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158052 -127.71553 -127.71553 286.44713 58.223912 -32.580926 833.6984 -127.71553 0 1158100 -127.72935 -127.72935 -18.28012 -45.246068 15.33894 -24.933232 -127.72935 0 1158200 -127.72996 -127.72996 -0.4938975 0.056866005 2.2137197 -3.7522782 -127.72996 0 1158300 -127.72997 -127.72997 0.25050878 -2.4203005 2.5582091 0.61361777 -127.72997 0 1158400 -127.72997 -127.72997 0.13884316 0.37690306 -0.15511698 0.1947434 -127.72997 0 1158500 -127.72997 -127.72997 0.054799392 -0.088218294 0.29307377 -0.040457305 -127.72997 0 1158600 -127.72997 -127.72997 -4.3411703e-06 8.1674069e-05 -0.00022818497 0.0001334874 -127.72997 0 1158700 -127.72997 -127.72997 -1.7281066e-07 3.6266218e-07 -6.1909456e-08 -8.191847e-07 -127.72997 0 1158800 -127.72997 -127.72997 1.3677433e-07 -5.2684673e-07 1.1671514e-06 -2.2998163e-07 -127.72997 0 1158896 -127.72997 -127.72997 4.0375515e-10 3.8020897e-10 1.1777019e-09 -3.4664544e-10 -127.72997 0 Loop time of 1.96373 on 1 procs for 844 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 = -127.715534449 -127.729968705 -127.729968705 Force two-norm initial, final = 1.76889 3.85554e-12 Force max component initial, final = 1.7146 2.42346e-12 Final line search alpha, max atom move = 1 2.42346e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3949 | 1.3949 | 1.3949 | 0.0 | 71.03 Neigh | 0.25259 | 0.25259 | 0.25259 | 0.0 | 12.86 Comm | 0.095122 | 0.095122 | 0.095122 | 0.0 | 4.84 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.05 Other | | 0.2199 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51950 ave 51950 max 51950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51950 Ave neighs/atom = 447.845 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158896 -127.61426 -127.61426 282.66199 21.887023 -16.034344 842.13328 -127.61426 0 1158900 -127.61709 -127.61709 -489.83118 -820.79519 -872.79792 224.09957 -127.61709 0 1159000 -127.62855 -127.62855 8.1992004 27.54328 -31.18124 28.235561 -127.62855 0 1159100 -127.62863 -127.62863 -0.36824197 -0.27166786 -0.65970353 -0.17335452 -127.62863 0 1159200 -127.62863 -127.62863 -0.27194033 -0.0092105668 0.12352615 -0.93013659 -127.62863 0 1159300 -127.62863 -127.62863 -0.081448645 -0.21149802 -0.011685313 -0.0211626 -127.62863 0 1159400 -127.62863 -127.62863 -0.027518587 -0.046716968 0.0066807608 -0.042519555 -127.62863 0 1159500 -127.62863 -127.62863 -0.02786131 -0.019061823 -0.04199743 -0.022524677 -127.62863 0 1159600 -127.62863 -127.62863 -0.0041048674 -0.025571522 -0.18338614 0.19664306 -127.62863 0 1159700 -127.62863 -127.62863 0.0043193983 0.0056648814 0.0050514627 0.0022418507 -127.62863 0 1159800 -127.62863 -127.62863 4.7132026e-05 0.00014550777 3.0538143e-05 -3.4649831e-05 -127.62863 0 1159900 -127.62863 -127.62863 1.1214869e-06 -2.2947263e-06 6.8225099e-06 -1.1633228e-06 -127.62863 0 1160000 -127.62863 -127.62863 -5.6917731e-08 -6.1145124e-08 -5.4798225e-08 -5.4809844e-08 -127.62863 0 1160100 -127.62863 -127.62863 -1.4390223e-08 -1.8113955e-08 -2.060993e-08 -4.4467844e-09 -127.62863 0 1160128 -127.62863 -127.62863 -3.7994302e-09 -8.149643e-10 -6.6727583e-09 -3.9105682e-09 -127.62863 0 Loop time of 2.55143 on 1 procs for 1232 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 = -127.614258954 -127.628628807 -127.628628807 Force two-norm initial, final = 1.78172 1.71476e-11 Force max component initial, final = 1.73297 1.37392e-11 Final line search alpha, max atom move = 1 1.37392e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1353 | 2.1353 | 2.1353 | 0.0 | 83.69 Neigh | 0.14226 | 0.14226 | 0.14226 | 0.0 | 5.58 Comm | 0.085557 | 0.085557 | 0.085557 | 0.0 | 3.35 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.01 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.06 Other | | 0.1865 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51825 ave 51825 max 51825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51825 Ave neighs/atom = 446.767 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 : 1160128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160128 -127.52228 -127.52228 263.72559 -1.5023323 -5.7526247 798.43174 -127.52228 0 1160200 -127.53481 -127.53481 -2.8389604 -25.182819 9.3830901 7.2828474 -127.53481 0 1160300 -127.53503 -127.53503 -0.18951014 -0.88458839 0.26591992 0.050138031 -127.53503 0 1160400 -127.53503 -127.53503 -0.56283489 -0.91663005 -0.45302383 -0.3188508 -127.53503 0 1160500 -127.53503 -127.53503 1.0273191 1.3239625 0.81146222 0.9465325 -127.53503 0 1160600 -127.53503 -127.53503 -0.062643537 0.16500074 -0.069412944 -0.28351841 -127.53503 0 1160700 -127.53503 -127.53503 -0.062795963 0.25781469 -0.04131703 -0.40488555 -127.53503 0 1160800 -127.53503 -127.53503 -0.059297845 0.054260107 0.11115191 -0.34330555 -127.53503 0 1160900 -127.53503 -127.53503 -0.015964698 -0.15916851 0.060474976 0.050799438 -127.53503 0 1161000 -127.53503 -127.53503 -0.0031683559 -0.0095264129 -0.001642154 0.0016634993 -127.53503 0 1161100 -127.53503 -127.53503 0.00063352545 -0.01034081 -0.0015128877 0.013754275 -127.53503 0 1161189 -127.53503 -127.53503 -1.0424506e-06 0.00015398417 -0.00018951329 3.2401764e-05 -127.53503 0 Loop time of 1.81777 on 1 procs for 1061 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 = -127.522282298 -127.535034744 -127.535034744 Force two-norm initial, final = 1.68811 9.40085e-07 Force max component initial, final = 1.64406 3.90437e-07 Final line search alpha, max atom move = 1 3.90437e-07 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4418 | 1.4418 | 1.4418 | 0.0 | 79.32 Neigh | 0.13702 | 0.13702 | 0.13702 | 0.0 | 7.54 Comm | 0.057707 | 0.057707 | 0.057707 | 0.0 | 3.17 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.06 Other | | 0.1798 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51754 ave 51754 max 51754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51754 Ave neighs/atom = 446.155 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 : 1161189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161189 -127.4411 -127.4411 236.0036 -18.188281 -1.5758284 727.7749 -127.4411 0 1161200 -127.44961 -127.44961 -33.804484 -65.343332 -43.829168 7.7590472 -127.44961 0 1161300 -127.45141 -127.45141 0.49596831 -1.4150006 2.7289587 0.1739468 -127.45141 0 1161400 -127.45164 -127.45164 0.63135949 0.32450331 1.1883067 0.38126847 -127.45164 0 1161500 -127.45165 -127.45165 0.54410125 0.24521236 0.60496661 0.78212477 -127.45165 0 1161600 -127.45165 -127.45165 -0.042098726 -0.070608206 -0.011615299 -0.044072673 -127.45165 0 1161700 -127.45165 -127.45165 -0.099720812 -0.0048187726 -0.16391475 -0.13042891 -127.45165 0 1161800 -127.45165 -127.45165 -0.026370187 -0.0093667821 -0.10624109 0.036497313 -127.45165 0 1161900 -127.45165 -127.45165 -0.00034872413 -0.018491323 0.01185485 0.0055903001 -127.45165 0 1162000 -127.45165 -127.45165 -0.0008882548 -0.0018867215 -0.0028205237 0.0020424808 -127.45165 0 1162029 -127.45165 -127.45165 0.00010664212 0.00071101389 0.00072811869 -0.0011192062 -127.45165 0 Loop time of 2.3506 on 1 procs for 840 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 = -127.441103242 -127.451647242 -127.451647242 Force two-norm initial, final = 1.53867 4.64356e-06 Force max component initial, final = 1.49946 2.30589e-06 Final line search alpha, max atom move = 1 2.30589e-06 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8201 | 1.8201 | 1.8201 | 0.0 | 77.43 Neigh | 0.23391 | 0.23391 | 0.23391 | 0.0 | 9.95 Comm | 0.066286 | 0.066286 | 0.066286 | 0.0 | 2.82 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.04 Other | | 0.2291 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 Neighbor list builds = 175 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162029 -127.46426 -127.46426 -33.808262 -9.8707997 9.9024183 -101.4564 -127.46426 0 1162100 -127.4645 -127.4645 -1.1176129 -1.6731422 -0.011305189 -1.6683915 -127.4645 0 1162200 -127.4645 -127.4645 -0.28042184 -0.027101424 -0.75993051 -0.054233589 -127.4645 0 1162300 -127.4645 -127.4645 -0.16789649 -0.099897764 -0.37736452 -0.026427203 -127.4645 0 1162400 -127.4645 -127.4645 -0.051449908 -0.040181007 0.035156003 -0.14932472 -127.4645 0 1162500 -127.4645 -127.4645 0.0064926911 0.0031649478 0.0078615529 0.0084515727 -127.4645 0 1162600 -127.4645 -127.4645 5.0766132e-06 9.7046264e-06 -5.1908536e-05 5.7433749e-05 -127.4645 0 1162700 -127.4645 -127.4645 1.9421307e-06 1.9950483e-06 2.6718418e-06 1.159502e-06 -127.4645 0 1162800 -127.4645 -127.4645 5.2658253e-10 -6.830131e-09 1.2833177e-08 -4.423298e-09 -127.4645 0 1162900 -127.4645 -127.4645 1.816075e-09 2.1046182e-09 8.5418467e-10 2.4894223e-09 -127.4645 0 Loop time of 2.2977 on 1 procs for 871 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 = -127.464264764 -127.46450362 -127.46450362 Force two-norm initial, final = 0.216296 8.34046e-12 Force max component initial, final = 0.209152 5.13195e-12 Final line search alpha, max atom move = 1 5.13195e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9354 | 1.9354 | 1.9354 | 0.0 | 84.23 Neigh | 0.033942 | 0.033942 | 0.033942 | 0.0 | 1.48 Comm | 0.076856 | 0.076856 | 0.076856 | 0.0 | 3.34 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.05 Other | | 0.2502 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 445.897 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 : 1162900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162900 -127.38417 -127.38417 206.11549 -24.538498 3.1263832 639.75859 -127.38417 0 1163000 -127.39227 -127.39227 -5.0042793 3.1642241 -14.422566 -3.7544963 -127.39227 0 1163100 -127.39232 -127.39232 -0.9108759 -1.2009974 -0.42759662 -1.1040337 -127.39232 0 1163200 -127.39232 -127.39232 0.20862874 -0.074818788 0.40798079 0.29272422 -127.39232 0 1163300 -127.39232 -127.39232 -0.17343843 -0.14674161 -0.012625536 -0.36094815 -127.39232 0 1163400 -127.39232 -127.39232 -0.46238541 -0.69755402 -0.5452602 -0.144342 -127.39232 0 1163500 -127.39232 -127.39232 0.0069579638 0.013537738 0.011391026 -0.004054873 -127.39232 0 1163600 -127.39232 -127.39232 0.010489308 0.017647917 0.01196371 0.0018562967 -127.39232 0 1163700 -127.39232 -127.39232 1.5812578e-05 1.6300157e-05 1.6746102e-05 1.4391474e-05 -127.39232 0 1163800 -127.39232 -127.39232 -1.5953145e-08 9.5487519e-09 -8.6482403e-08 2.9074215e-08 -127.39232 0 1163900 -127.39232 -127.39232 5.4492222e-09 4.0912995e-09 1.5095095e-09 1.0746858e-08 -127.39232 0 1163973 -127.39232 -127.39232 7.4943123e-10 4.5965354e-09 -1.2737049e-09 -1.0745369e-09 -127.39232 0 Loop time of 2.85213 on 1 procs for 1073 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 = -127.384172782 -127.392317737 -127.392317737 Force two-norm initial, final = 1.35278 1.01625e-11 Force max component initial, final = 1.31874 9.48031e-12 Final line search alpha, max atom move = 1 9.48031e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2542 | 2.2542 | 2.2542 | 0.0 | 79.04 Neigh | 0.16055 | 0.16055 | 0.16055 | 0.0 | 5.63 Comm | 0.084574 | 0.084574 | 0.084574 | 0.0 | 2.97 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.05 Other | | 0.3511 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 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 : 1163973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163973 -127.32517 -127.32517 172.23887 -32.393415 3.5273989 545.58263 -127.32517 0 1164000 -127.33062 -127.33062 11.96859 24.218042 14.344234 -2.6565056 -127.33062 0 1164100 -127.33116 -127.33116 11.195013 -10.293833 17.147592 26.73128 -127.33116 0 1164200 -127.33117 -127.33117 0.20086207 0.11233443 0.048783061 0.44146872 -127.33117 0 1164300 -127.33117 -127.33117 0.26353536 0.41432521 0.089919048 0.28636182 -127.33117 0 1164400 -127.33117 -127.33117 -0.0099332515 -0.042319285 0.034739399 -0.022219869 -127.33117 0 1164500 -127.33117 -127.33117 0.0014958547 0.033447198 -0.034501273 0.0055416389 -127.33117 0 1164592 -127.33117 -127.33117 0.00010110263 0.00014562431 6.5313056e-05 9.2370526e-05 -127.33117 0 Loop time of 1.79488 on 1 procs for 619 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 = -127.325172848 -127.331168452 -127.331168452 Force two-norm initial, final = 1.15488 7.90108e-07 Force max component initial, final = 1.12519 3.00477e-07 Final line search alpha, max atom move = 1 3.00477e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3346 | 1.3346 | 1.3346 | 0.0 | 74.36 Neigh | 0.10803 | 0.10803 | 0.10803 | 0.0 | 6.02 Comm | 0.089753 | 0.089753 | 0.089753 | 0.0 | 5.00 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.04 Other | | 0.2616 | | | 14.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51615 ave 51615 max 51615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51615 Ave neighs/atom = 444.957 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 : 1164592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164592 -127.27658 -127.27658 142.0112 -33.032932 5.8895215 453.17702 -127.27658 0 1164600 -127.27938 -127.27938 -18.572533 138.48178 -52.651077 -141.5483 -127.27938 0 1164700 -127.28075 -127.28075 -1.9451395 -1.317028 -2.2916058 -2.2267848 -127.28075 0 1164800 -127.28076 -127.28076 -0.56222706 -0.78587063 -0.34285124 -0.55795931 -127.28076 0 1164900 -127.28076 -127.28076 0.37353483 1.3164276 0.70254558 -0.89836866 -127.28076 0 1164971 -127.28076 -127.28076 -0.0045395205 0.0024741484 -0.02639423 0.01030152 -127.28076 0 Loop time of 1.40542 on 1 procs for 379 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 = -127.276579102 -127.280758119 -127.280758119 Force two-norm initial, final = 0.960085 9.21588e-05 Force max component initial, final = 0.935024 5.44764e-05 Final line search alpha, max atom move = 1 5.44764e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95526 | 0.95526 | 0.95526 | 0.0 | 67.97 Neigh | 0.28881 | 0.28881 | 0.28881 | 0.0 | 20.55 Comm | 0.062695 | 0.062695 | 0.062695 | 0.0 | 4.46 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.03 Other | | 0.09808 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51615 ave 51615 max 51615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51615 Ave neighs/atom = 444.957 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164971 -127.23788 -127.23788 113.04753 -28.232148 4.6624997 362.71224 -127.23788 0 1165000 -127.24033 -127.24033 2.1178436 -0.36154713 5.2350849 1.479993 -127.24033 0 1165100 -127.24059 -127.24059 -0.30539287 -0.62714229 -0.24654593 -0.042490411 -127.24059 0 1165200 -127.24059 -127.24059 0.30631462 0.37845747 0.38762982 0.15285656 -127.24059 0 1165300 -127.2406 -127.2406 -0.11255399 -0.12178516 -0.2376006 0.021723799 -127.2406 0 1165400 -127.2406 -127.2406 -0.037735633 -0.0082104432 -0.012167383 -0.092829074 -127.2406 0 1165500 -127.2406 -127.2406 -0.0063570568 -0.012870329 0.012079247 -0.018280088 -127.2406 0 1165600 -127.2406 -127.2406 -2.0220178e-05 -4.0769555e-06 6.9035621e-05 -0.0001256192 -127.2406 0 1165700 -127.2406 -127.2406 1.4935806e-05 5.8534515e-05 5.8071927e-05 -7.1799023e-05 -127.2406 0 1165795 -127.2406 -127.2406 -1.9608579e-09 2.8763596e-08 -4.6113088e-08 1.1466918e-08 -127.2406 0 Loop time of 2.61727 on 1 procs for 824 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 = -127.237884346 -127.240595081 -127.240595081 Force two-norm initial, final = 0.768622 1.16004e-10 Force max component initial, final = 0.748651 9.52053e-11 Final line search alpha, max atom move = 1 9.52053e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1055 | 2.1055 | 2.1055 | 0.0 | 80.45 Neigh | 0.20319 | 0.20319 | 0.20319 | 0.0 | 7.76 Comm | 0.094336 | 0.094336 | 0.094336 | 0.0 | 3.60 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.04 Other | | 0.213 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51623 ave 51623 max 51623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51623 Ave neighs/atom = 445.026 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165795 -127.20867 -127.20867 81.439529 -28.091999 1.9364794 270.47411 -127.20867 0 1165800 -127.20954 -127.20954 -279.74193 -298.92129 -278.04364 -262.26087 -127.20954 0 1165900 -127.21021 -127.21021 -0.066390875 2.0967377 -0.25771803 -2.0381923 -127.21021 0 1166000 -127.21023 -127.21023 0.74465269 1.2503778 -0.99957305 1.9831533 -127.21023 0 1166100 -127.21023 -127.21023 0.10378357 0.55215788 -0.1352849 -0.10552228 -127.21023 0 1166200 -127.21023 -127.21023 0.006830237 0.0073223512 0.033488522 -0.020320163 -127.21023 0 1166300 -127.21023 -127.21023 0.031396526 0.034592267 0.018245909 0.041351401 -127.21023 0 1166400 -127.21023 -127.21023 0.0083496545 -0.008562023 -0.024036488 0.057647474 -127.21023 0 1166500 -127.21023 -127.21023 -0.011055902 -0.009036373 -0.010059235 -0.014072098 -127.21023 0 1166600 -127.21023 -127.21023 2.034053e-06 5.9033248e-05 -1.2090658e-05 -4.084043e-05 -127.21023 0 1166688 -127.21023 -127.21023 3.1613694e-09 -1.7732846e-06 -2.1210664e-06 3.9038351e-06 -127.21023 0 Loop time of 2.57689 on 1 procs for 893 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 = -127.208672255 -127.210226662 -127.210226662 Force two-norm initial, final = 0.57469 1.88165e-08 Force max component initial, final = 0.558441 8.06016e-09 Final line search alpha, max atom move = 1 8.06016e-09 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0003 | 2.0003 | 2.0003 | 0.0 | 77.63 Neigh | 0.1554 | 0.1554 | 0.1554 | 0.0 | 6.03 Comm | 0.099507 | 0.099507 | 0.099507 | 0.0 | 3.86 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.04 Other | | 0.3203 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51544 ave 51544 max 51544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51544 Ave neighs/atom = 444.345 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 : 1166688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166688 -127.18849 -127.18849 56.797827 -17.969033 0.2205285 188.14199 -127.18849 0 1166700 -127.18909 -127.18909 -4.5481365 -2.7196696 -4.3966064 -6.5281336 -127.18909 0 1166800 -127.18924 -127.18924 1.9222376 3.1009529 -0.044585399 2.7103454 -127.18924 0 1166900 -127.18924 -127.18924 -0.086412687 -0.23956981 -0.11340437 0.093736114 -127.18924 0 1167000 -127.18924 -127.18924 -0.01502309 -0.02691277 -0.0044768535 -0.013679645 -127.18924 0 1167100 -127.18924 -127.18924 -0.0022965155 0.0004350739 -0.0062171099 -0.0011075105 -127.18924 0 1167200 -127.18924 -127.18924 -0.00027395372 -0.00047499583 0.00018347004 -0.00053033539 -127.18924 0 1167300 -127.18924 -127.18924 -7.6444049e-05 8.4788485e-05 -0.00040546573 9.1345101e-05 -127.18924 0 1167400 -127.18924 -127.18924 -0.00051508633 -0.00051265788 -0.00053140131 -0.00050119981 -127.18924 0 1167500 -127.18924 -127.18924 3.7941851e-09 5.9910307e-08 1.4385114e-07 -1.9237889e-07 -127.18924 0 1167584 -127.18924 -127.18924 9.6042052e-10 3.041595e-10 7.0157456e-11 2.5069446e-09 -127.18924 0 Loop time of 2.74216 on 1 procs for 896 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 = -127.188489655 -127.18924234 -127.18924234 Force two-norm initial, final = 0.399275 7.41519e-12 Force max component initial, final = 0.388542 5.17723e-12 Final line search alpha, max atom move = 1 5.17723e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1591 | 2.1591 | 2.1591 | 0.0 | 78.74 Neigh | 0.19595 | 0.19595 | 0.19595 | 0.0 | 7.15 Comm | 0.084652 | 0.084652 | 0.084652 | 0.0 | 3.09 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.04 Other | | 0.3011 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51464 ave 51464 max 51464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51464 Ave neighs/atom = 443.655 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 : 1167584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167584 -127.17703 -127.17703 31.889417 -10.27202 1.2944464 104.64582 -127.17703 0 1167600 -127.17723 -127.17723 -9.5592199 -6.1390405 -9.3875473 -13.151072 -127.17723 0 1167700 -127.17727 -127.17727 1.0281241 1.0680851 1.3556618 0.66062536 -127.17727 0 1167800 -127.17727 -127.17727 0.63339783 0.83743216 0.68805432 0.374707 -127.17727 0 1167900 -127.17727 -127.17727 0.13428666 0.10982232 0.35207381 -0.059036147 -127.17727 0 1168000 -127.17727 -127.17727 0.069239093 0.15420698 -0.1545444 0.2080547 -127.17727 0 1168100 -127.17727 -127.17727 -0.006892808 -0.012308493 -0.0071284665 -0.001241465 -127.17727 0 1168200 -127.17727 -127.17727 -0.0086643482 -0.0084251679 -0.013778418 -0.0037894582 -127.17727 0 1168300 -127.17727 -127.17727 -3.601626e-06 -3.7632174e-06 -4.1031075e-06 -2.9385532e-06 -127.17727 0 1168400 -127.17727 -127.17727 -2.72202e-08 -3.742547e-08 -3.186122e-08 -1.237391e-08 -127.17727 0 1168428 -127.17727 -127.17727 -1.6180347e-08 -2.9989794e-08 -1.2927883e-08 -5.6233656e-09 -127.17727 0 Loop time of 2.75834 on 1 procs for 844 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 = -127.177029428 -127.177271707 -127.177271707 Force two-norm initial, final = 0.222304 7.35994e-11 Force max component initial, final = 0.216145 6.19498e-11 Final line search alpha, max atom move = 1 6.19498e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1718 | 2.1718 | 2.1718 | 0.0 | 78.74 Neigh | 0.08045 | 0.08045 | 0.08045 | 0.0 | 2.92 Comm | 0.088139 | 0.088139 | 0.088139 | 0.0 | 3.20 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0049911 | 0.0049911 | 0.0049911 | 0.0 | 0.18 Other | | 0.4127 | | | 14.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51464 ave 51464 max 51464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51464 Ave neighs/atom = 443.655 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 : 1168428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168428 -127.1742 -127.1742 10.878543 2.3439636 2.1746583 28.117009 -127.1742 0 1168500 -127.17421 -127.17421 -0.46308657 -1.3625837 -0.25723606 0.23056006 -127.17421 0 1168600 -127.17421 -127.17421 -0.039472825 0.091468651 -0.2871206 0.077233475 -127.17421 0 1168700 -127.17421 -127.17421 -0.020321151 -0.11045624 0.050876367 -0.0013835792 -127.17421 0 1168800 -127.17421 -127.17421 -0.0008750485 -0.014472003 0.00016366711 0.011683191 -127.17421 0 1168900 -127.17421 -127.17421 -0.0015133078 -0.00038397463 0.00011623539 -0.0042721843 -127.17421 0 1169000 -127.17421 -127.17421 -6.8614513e-07 -7.1509494e-07 -8.5888813e-07 -4.8445232e-07 -127.17421 0 1169100 -127.17421 -127.17421 9.1010702e-09 4.3258676e-09 1.267781e-08 1.0299533e-08 -127.17421 0 1169200 -127.17421 -127.17421 1.120138e-09 1.3017772e-09 7.4155237e-10 1.3170844e-09 -127.17421 0 1169201 -127.17421 -127.17421 3.9423171e-10 2.8360031e-09 2.8718001e-10 -1.940488e-09 -127.17421 0 Loop time of 1.99789 on 1 procs for 773 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 = -127.174196056 -127.174213228 -127.174213228 Force two-norm initial, final = 0.0597478 7.43511e-12 Force max component initial, final = 0.0580809 5.85844e-12 Final line search alpha, max atom move = 1 5.85844e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6686 | 1.6686 | 1.6686 | 0.0 | 83.52 Neigh | 0.022742 | 0.022742 | 0.022742 | 0.0 | 1.14 Comm | 0.056854 | 0.056854 | 0.056854 | 0.0 | 2.85 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.04 Other | | 0.2486 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 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 : 1169201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169201 -127.17996 -127.17996 -14.931759 4.7362676 -1.5789269 -47.952616 -127.17996 0 1169300 -127.18001 -127.18001 0.054093378 -0.247089 -0.59715682 1.0065259 -127.18001 0 1169400 -127.18001 -127.18001 -0.010468304 0.07640024 -0.027141069 -0.080664082 -127.18001 0 1169500 -127.18001 -127.18001 -0.010126163 -0.023586319 0.00812331 -0.01491548 -127.18001 0 1169600 -127.18001 -127.18001 7.9412781e-08 -0.00010492044 0.00010851425 -3.3555759e-06 -127.18001 0 1169700 -127.18001 -127.18001 1.2328004e-06 -1.1908124e-06 -9.5468325e-07 5.843897e-06 -127.18001 0 1169800 -127.18001 -127.18001 -1.4833153e-09 -1.4492463e-08 6.1918666e-09 3.8506509e-09 -127.18001 0 1169900 -127.18001 -127.18001 -5.946028e-10 -9.0435336e-10 -2.8959533e-10 -5.898597e-10 -127.18001 0 1169905 -127.18001 -127.18001 6.7191274e-09 4.0031992e-09 8.8678064e-09 7.2863765e-09 -127.18001 0 Loop time of 2.08903 on 1 procs for 704 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 = -127.179955654 -127.180009957 -127.180009957 Force two-norm initial, final = 0.102014 2.51425e-11 Force max component initial, final = 0.0990579 1.83179e-11 Final line search alpha, max atom move = 1 1.83179e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6972 | 1.6972 | 1.6972 | 0.0 | 81.25 Neigh | 0.039762 | 0.039762 | 0.039762 | 0.0 | 1.90 Comm | 0.068177 | 0.068177 | 0.068177 | 0.0 | 3.26 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.015186 | 0.015186 | 0.015186 | 0.0 | 0.73 Other | | 0.2685 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169905 -127.1943 -127.1943 -38.669654 11.150365 -1.8455713 -125.31376 -127.1943 0 1170000 -127.19466 -127.19466 -1.5813909 -4.9837637 3.7414024 -3.5018113 -127.19466 0 1170100 -127.19466 -127.19466 -0.18847127 -0.50347787 -0.13701178 0.075075842 -127.19466 0 1170200 -127.19466 -127.19466 -0.025685158 0.11918795 -0.042983725 -0.1532597 -127.19466 0 1170300 -127.19466 -127.19466 -0.0092817427 0.0070817911 -0.038101024 0.0031740053 -127.19466 0 1170400 -127.19466 -127.19466 -8.0846961e-05 -0.00012461062 -0.0014703505 0.0013524202 -127.19466 0 1170401 -127.19466 -127.19466 0.0001525047 0.00030343861 0.00017112804 -1.7052543e-05 -127.19466 0 Loop time of 1.13775 on 1 procs for 496 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 = -127.194301376 -127.194658537 -127.194658537 Force two-norm initial, final = 0.265777 1.37238e-06 Force max component initial, final = 0.258855 6.26721e-07 Final line search alpha, max atom move = 1 6.26721e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92603 | 0.92603 | 0.92603 | 0.0 | 81.39 Neigh | 0.065177 | 0.065177 | 0.065177 | 0.0 | 5.73 Comm | 0.044615 | 0.044615 | 0.044615 | 0.0 | 3.92 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.06 Other | | 0.1011 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1170401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170401 -127.21747 -127.21747 -61.67548 15.72466 -1.5697625 -199.18134 -127.21747 0 1170500 -127.21839 -127.21839 -2.0931064 6.3667739 -10.206648 -2.4394446 -127.21839 0 1170600 -127.21839 -127.21839 -0.1688669 0.57414933 -1.2797542 0.19900417 -127.21839 0 1170700 -127.21839 -127.21839 -0.032909062 0.11822114 -0.3842659 0.16731757 -127.21839 0 1170800 -127.21839 -127.21839 -0.0074557171 -0.014092073 -0.017565544 0.0092904648 -127.21839 0 1170899 -127.21839 -127.21839 -0.0061031164 -0.005515209 -0.0066098776 -0.0061842626 -127.21839 0 Loop time of 1.22749 on 1 procs for 498 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 = -127.217472608 -127.218393299 -127.218393299 Force two-norm initial, final = 0.422084 2.22174e-05 Force max component initial, final = 0.411392 1.36498e-05 Final line search alpha, max atom move = 1 1.36498e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90862 | 0.90862 | 0.90862 | 0.0 | 74.02 Neigh | 0.10954 | 0.10954 | 0.10954 | 0.0 | 8.92 Comm | 0.032838 | 0.032838 | 0.032838 | 0.0 | 2.68 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.05 Other | | 0.1758 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51549 ave 51549 max 51549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51549 Ave neighs/atom = 444.388 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 : 1170899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170899 -127.24984 -127.24984 -84.65364 22.162047 -4.1973575 -271.92561 -127.24984 0 1170900 -127.24992 -127.24992 37.951727 62.065429 51.833204 -0.043452978 -127.24992 0 1171000 -127.25158 -127.25158 -0.12186822 7.8238658 -6.1772535 -2.012217 -127.25158 0 1171100 -127.25159 -127.25159 -0.16806118 -0.13687769 -0.13609069 -0.23121516 -127.25159 0 1171200 -127.25159 -127.25159 -0.27544798 -0.44875623 -0.2616235 -0.11596422 -127.25159 0 1171300 -127.25159 -127.25159 -0.0030434265 -0.029729414 0.038169585 -0.017570451 -127.25159 0 1171400 -127.25159 -127.25159 -0.00054948802 0.0045804141 -0.0056172835 -0.00061159465 -127.25159 0 1171500 -127.25159 -127.25159 1.160576e-05 -8.4469975e-05 -0.0001224856 0.00024177285 -127.25159 0 1171600 -127.25159 -127.25159 4.1304278e-07 -1.0397883e-06 2.2715711e-06 7.3454631e-09 -127.25159 0 1171700 -127.25159 -127.25159 -3.5988529e-09 -5.6900112e-10 3.4860481e-09 -1.3713606e-08 -127.25159 0 1171780 -127.25159 -127.25159 2.3994558e-09 2.8051535e-09 2.9243932e-10 4.1007746e-09 -127.25159 0 Loop time of 1.90467 on 1 procs for 881 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 = -127.249839014 -127.251590827 -127.251590827 Force two-norm initial, final = 0.576404 1.07662e-11 Force max component initial, final = 0.561533 8.46817e-12 Final line search alpha, max atom move = 1 8.46817e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3897 | 1.3897 | 1.3897 | 0.0 | 72.97 Neigh | 0.2098 | 0.2098 | 0.2098 | 0.0 | 11.02 Comm | 0.098001 | 0.098001 | 0.098001 | 0.0 | 5.15 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.06 Other | | 0.2058 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51597 ave 51597 max 51597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51597 Ave neighs/atom = 444.802 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 : 1171780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171780 -127.29186 -127.29186 -106.17863 26.528541 -3.746725 -341.31771 -127.29186 0 1171800 -127.2943 -127.2943 -73.271158 -40.641883 -65.32973 -113.84186 -127.2943 0 1171900 -127.29469 -127.29469 -0.6976815 0.34557832 0.039127734 -2.4777505 -127.29469 0 1172000 -127.2947 -127.2947 0.37692828 0.55500777 0.26914303 0.30663405 -127.2947 0 1172100 -127.2947 -127.2947 0.010941002 0.20760247 -0.16283606 -0.011943406 -127.2947 0 1172200 -127.2947 -127.2947 -0.0051162426 0.00035890139 -0.012645765 -0.0030618646 -127.2947 0 1172300 -127.2947 -127.2947 -5.7104974e-06 -7.7873733e-06 -2.9983945e-06 -6.3457244e-06 -127.2947 0 1172400 -127.2947 -127.2947 1.0000262e-08 -8.6573424e-09 4.6158184e-08 -7.5000544e-09 -127.2947 0 1172447 -127.2947 -127.2947 -3.6872407e-09 -8.1533982e-09 -2.2733445e-09 -6.3497928e-10 -127.2947 0 Loop time of 1.60709 on 1 procs for 667 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 = -127.291855343 -127.294697858 -127.294697858 Force two-norm initial, final = 0.723448 1.7609e-11 Force max component initial, final = 0.704648 1.68267e-11 Final line search alpha, max atom move = 1 1.68267e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 73.06 Neigh | 0.18713 | 0.18713 | 0.18713 | 0.0 | 11.64 Comm | 0.059421 | 0.059421 | 0.059421 | 0.0 | 3.70 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.05 Other | | 0.1853 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51613 ave 51613 max 51613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51613 Ave neighs/atom = 444.94 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172447 -127.34398 -127.34398 -131.22002 25.561303 -5.5841379 -413.63721 -127.34398 0 1172500 -127.34801 -127.34801 5.3207355 -1.2176861 13.731236 3.4486563 -127.34801 0 1172600 -127.34821 -127.34821 1.2452194 0.99493054 0.33863951 2.4020883 -127.34821 0 1172700 -127.34821 -127.34821 -0.013378868 0.034546705 -0.23631668 0.16163337 -127.34821 0 1172800 -127.34821 -127.34821 -0.79206017 1.8443654 -4.6431013 0.42255543 -127.34821 0 1172900 -127.34821 -127.34821 -0.10008305 -0.078563841 -0.06664871 -0.15503659 -127.34821 0 1173000 -127.34821 -127.34821 -0.00027407515 0.00047274642 -0.00096363112 -0.00033134074 -127.34821 0 1173100 -127.34821 -127.34821 -1.0732365e-06 4.7934605e-06 -8.346448e-06 3.3327804e-07 -127.34821 0 1173200 -127.34821 -127.34821 -4.3173222e-08 -8.2521131e-08 -4.6108551e-08 -8.8998444e-10 -127.34821 0 1173300 -127.34821 -127.34821 8.4156358e-09 1.9317875e-09 1.4922374e-08 8.3927455e-09 -127.34821 0 1173400 -127.34821 -127.34821 -8.1041904e-10 -1.4289188e-09 -6.3852504e-10 -3.6381332e-10 -127.34821 0 1173412 -127.34821 -127.34821 2.9050259e-10 6.674027e-10 5.3805265e-10 -3.3394757e-10 -127.34821 0 Loop time of 1.97399 on 1 procs for 965 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 = -127.343976834 -127.348210511 -127.348210511 Force two-norm initial, final = 0.87564 4.08146e-12 Force max component initial, final = 0.853675 1.3768e-12 Final line search alpha, max atom move = 1 1.3768e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.561 | 1.561 | 1.561 | 0.0 | 79.08 Neigh | 0.10707 | 0.10707 | 0.10707 | 0.0 | 5.42 Comm | 0.09892 | 0.09892 | 0.09892 | 0.0 | 5.01 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.06 Other | | 0.2056 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 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 : 1173412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173412 -127.40667 -127.40667 -153.57759 24.938822 -4.666418 -481.00518 -127.40667 0 1173500 -127.41248 -127.41248 -0.063117061 4.9779532 -9.4387084 4.271404 -127.41248 0 1173600 -127.41253 -127.41253 0.42125711 0.39224274 0.40529845 0.46623014 -127.41253 0 1173700 -127.41253 -127.41253 -0.042531312 -0.54679744 0.39002597 0.029177536 -127.41253 0 1173800 -127.41253 -127.41253 0.18817703 0.1817464 -0.0025033205 0.38528802 -127.41253 0 1173900 -127.41253 -127.41253 0.012882748 0.018273065 0.011788661 0.0085865186 -127.41253 0 1174000 -127.41253 -127.41253 0.0011782777 0.005165021 -0.00012959221 -0.0015005957 -127.41253 0 1174020 -127.41253 -127.41253 9.3316582e-05 0.00050384778 -0.00073555167 0.00051165364 -127.41253 0 Loop time of 1.65697 on 1 procs for 608 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 = -127.406667308 -127.412533313 -127.412533313 Force two-norm initial, final = 1.01772 3.15897e-06 Force max component initial, final = 0.992318 1.51683e-06 Final line search alpha, max atom move = 1 1.51683e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1614 | 1.1614 | 1.1614 | 0.0 | 70.09 Neigh | 0.24523 | 0.24523 | 0.24523 | 0.0 | 14.80 Comm | 0.066354 | 0.066354 | 0.066354 | 0.0 | 4.00 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.04 Other | | 0.1831 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 Neighbor list builds = 134 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174020 -127.48018 -127.48018 -176.70943 18.796485 -4.4454855 -544.47929 -127.48018 0 1174100 -127.48768 -127.48768 0.3590657 2.9531116 -5.4009493 3.5250348 -127.48768 0 1174200 -127.48787 -127.48787 1.744262 0.55031711 2.6898714 1.9925975 -127.48787 0 1174300 -127.48787 -127.48787 -0.077237059 -0.036699438 0.83734726 -1.032359 -127.48787 0 1174400 -127.48787 -127.48787 0.066770045 -0.10165939 0.21618338 0.085786144 -127.48787 0 1174500 -127.48787 -127.48787 -1.2672609e-06 -0.00015700248 8.8282891e-05 6.4917807e-05 -127.48787 0 1174600 -127.48787 -127.48787 1.1597486e-05 3.7346637e-05 3.6931578e-05 -3.9485758e-05 -127.48787 0 1174700 -127.48787 -127.48787 -2.8448077e-07 -1.3671333e-07 9.7658053e-09 -7.2649479e-07 -127.48787 0 1174800 -127.48787 -127.48787 2.141923e-09 1.2591566e-08 6.7225928e-09 -1.288839e-08 -127.48787 0 1174842 -127.48787 -127.48787 -2.704091e-09 -4.7691231e-09 -2.5574867e-09 -7.8566325e-10 -127.48787 0 Loop time of 2.27253 on 1 procs for 822 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 = -127.480180476 -127.487868813 -127.487868813 Force two-norm initial, final = 1.15124 1.48354e-11 Force max component initial, final = 1.12275 9.82834e-12 Final line search alpha, max atom move = 1 9.82834e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7554 | 1.7554 | 1.7554 | 0.0 | 77.25 Neigh | 0.22479 | 0.22479 | 0.22479 | 0.0 | 9.89 Comm | 0.078701 | 0.078701 | 0.078701 | 0.0 | 3.46 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.04 Other | | 0.2124 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51708 ave 51708 max 51708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51708 Ave neighs/atom = 445.759 Neighbor list builds = 128 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 : 1174842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174842 -127.56438 -127.56438 -194.54496 13.344236 0.65334792 -597.63245 -127.56438 0 1174900 -127.57362 -127.57362 -14.97033 5.5607682 -26.38225 -24.089508 -127.57362 0 1175000 -127.57386 -127.57386 2.0666536 -0.02595752 -0.95901811 7.1849364 -127.57386 0 1175100 -127.57387 -127.57387 -0.13960169 -0.055016238 -0.064026796 -0.29976202 -127.57387 0 1175200 -127.57387 -127.57387 0.043371813 -0.06714884 0.22001221 -0.02274793 -127.57387 0 1175300 -127.57387 -127.57387 -0.0011475723 -0.0027618066 0.0047982163 -0.0054791265 -127.57387 0 1175363 -127.57387 -127.57387 5.2530575e-06 -1.4470325e-05 2.470435e-05 5.5251475e-06 -127.57387 0 Loop time of 1.18224 on 1 procs for 521 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 = -127.564377214 -127.573865448 -127.573865448 Force two-norm initial, final = 1.26341 2.14084e-07 Force max component initial, final = 1.23171 5.08896e-08 Final line search alpha, max atom move = 1 5.08896e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83592 | 0.83592 | 0.83592 | 0.0 | 70.71 Neigh | 0.18785 | 0.18785 | 0.18785 | 0.0 | 15.89 Comm | 0.033114 | 0.033114 | 0.033114 | 0.0 | 2.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.04 Other | | 0.1247 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51745 ave 51745 max 51745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51745 Ave neighs/atom = 446.078 Neighbor list builds = 119 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 : 1175363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175363 -127.6577 -127.6577 -213.49934 -3.2734152 1.9705202 -639.19514 -127.6577 0 1175400 -127.66813 -127.66813 -84.271324 -19.776195 -115.61327 -117.42451 -127.66813 0 1175500 -127.66873 -127.66873 12.127935 36.353547 -8.2394849 8.2697418 -127.66873 0 1175600 -127.66878 -127.66878 -1.1319885 -1.3474715 0.62349873 -2.6719928 -127.66878 0 1175700 -127.66879 -127.66879 0.75104422 0.38448436 0.50270937 1.3659389 -127.66879 0 1175800 -127.66879 -127.66879 0.24827515 0.066639899 0.7474703 -0.069284747 -127.66879 0 1175900 -127.66879 -127.66879 0.06176467 0.13246089 0.040633364 0.012199753 -127.66879 0 1176000 -127.66879 -127.66879 0.010514021 -0.014849329 0.037423104 0.0089682869 -127.66879 0 1176100 -127.66879 -127.66879 0.00017249784 -0.0019733027 0.0022293442 0.00026145202 -127.66879 0 1176200 -127.66879 -127.66879 2.0966332e-05 2.2917188e-05 3.0515649e-05 9.466158e-06 -127.66879 0 1176300 -127.66879 -127.66879 -2.241096e-08 6.2472986e-09 -2.2079754e-08 -5.1400424e-08 -127.66879 0 1176380 -127.66879 -127.66879 -7.8951271e-10 -3.0225627e-09 -1.6867657e-09 2.3407903e-09 -127.66879 0 Loop time of 3.00083 on 1 procs for 1017 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 = -127.657699592 -127.668789094 -127.668789094 Force two-norm initial, final = 1.35097 1.57481e-11 Force max component initial, final = 1.31663 6.22149e-12 Final line search alpha, max atom move = 1 6.22149e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1664 | 2.1664 | 2.1664 | 0.0 | 72.19 Neigh | 0.42573 | 0.42573 | 0.42573 | 0.0 | 14.19 Comm | 0.11992 | 0.11992 | 0.11992 | 0.0 | 4.00 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.04 Other | | 0.2875 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 Neighbor list builds = 202 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176380 -127.75703 -127.75703 -220.18621 -23.128494 12.896631 -650.32676 -127.75703 0 1176400 -127.76695 -127.76695 11.313221 -32.126082 -37.929973 103.99572 -127.76695 0 1176500 -127.76865 -127.76865 -6.9679086 -23.929257 2.747528 0.27800324 -127.76865 0 1176600 -127.76875 -127.76875 -0.27361866 -0.84020383 -0.33517622 0.35452408 -127.76875 0 1176700 -127.76876 -127.76876 0.50058195 1.2276685 2.4520922 -2.1780149 -127.76876 0 1176800 -127.76876 -127.76876 0.08947833 0.055482978 0.058642935 0.15430908 -127.76876 0 1176900 -127.76876 -127.76876 -0.007464564 -0.0092891872 -0.0053376699 -0.007766835 -127.76876 0 1177000 -127.76876 -127.76876 0.00081577565 0.00095365714 0.0012951852 0.00019848467 -127.76876 0 1177100 -127.76876 -127.76876 1.3626257e-05 1.7340096e-05 1.7611902e-05 5.9267722e-06 -127.76876 0 1177200 -127.76876 -127.76876 2.5654722e-09 -8.4452031e-09 -4.8715807e-08 6.4857427e-08 -127.76876 0 1177241 -127.76876 -127.76876 -4.5518616e-09 -8.4278003e-09 -1.1172933e-09 -4.110491e-09 -127.76876 0 Loop time of 2.9348 on 1 procs for 861 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 = -127.757025485 -127.768759668 -127.768759668 Force two-norm initial, final = 1.37608 2.22427e-11 Force max component initial, final = 1.33875 1.7337e-11 Final line search alpha, max atom move = 1 1.7337e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0435 | 2.0435 | 2.0435 | 0.0 | 69.63 Neigh | 0.46782 | 0.46782 | 0.46782 | 0.0 | 15.94 Comm | 0.1668 | 0.1668 | 0.1668 | 0.0 | 5.68 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.03 Other | | 0.2554 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51802 ave 51802 max 51802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51802 Ave neighs/atom = 446.569 Neighbor list builds = 212 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177241 -127.8559 -127.8559 -214.79563 -49.476956 27.525808 -622.43575 -127.8559 0 1177300 -127.86634 -127.86634 -12.712329 -4.0902205 -3.1513829 -30.895384 -127.86634 0 1177400 -127.86678 -127.86678 7.8684328 11.149268 11.163899 1.2921316 -127.86678 0 1177500 -127.86685 -127.86685 -0.080508673 -0.029949653 -0.62467345 0.41309708 -127.86685 0 1177600 -127.86685 -127.86685 0.19133475 0.14363431 0.26097279 0.16939714 -127.86685 0 1177700 -127.86685 -127.86685 -0.0046396793 -0.096984942 0.035647761 0.047418143 -127.86685 0 1177800 -127.86685 -127.86685 0.0077133411 0.01219751 0.0044793486 0.0064631649 -127.86685 0 1177900 -127.86685 -127.86685 3.868432e-06 -4.4023148e-05 1.9097603e-05 3.6530841e-05 -127.86685 0 1178000 -127.86685 -127.86685 1.0551411e-07 7.0432844e-08 6.8054128e-08 1.7805535e-07 -127.86685 0 1178100 -127.86685 -127.86685 -2.8659973e-09 -4.2538977e-09 -6.6154639e-09 2.2713696e-09 -127.86685 0 1178172 -127.86685 -127.86685 1.5931884e-09 2.0000004e-09 1.8336807e-09 9.4588427e-10 -127.86685 0 Loop time of 3.10053 on 1 procs for 931 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 = -127.855903439 -127.866849363 -127.866849363 Force two-norm initial, final = 1.32159 6.92954e-12 Force max component initial, final = 1.28057 4.112e-12 Final line search alpha, max atom move = 1 4.112e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.35 | 2.35 | 2.35 | 0.0 | 75.79 Neigh | 0.31321 | 0.31321 | 0.31321 | 0.0 | 10.10 Comm | 0.14104 | 0.14104 | 0.14104 | 0.0 | 4.55 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.03 Other | | 0.2951 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51831 ave 51831 max 51831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51831 Ave neighs/atom = 446.819 Neighbor list builds = 214 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178172 -127.94445 -127.94445 -190.29967 -81.500607 50.928703 -540.32712 -127.94445 0 1178200 -127.95156 -127.95156 -10.963964 77.389727 -94.402308 -15.879311 -127.95156 0 1178300 -127.95262 -127.95262 -1.5078392 -2.1890572 0.17690779 -2.5113682 -127.95262 0 1178400 -127.95264 -127.95264 -2.5999273 -6.8394522 -2.9142729 1.9539431 -127.95264 0 1178500 -127.95264 -127.95264 0.22926894 0.26678678 0.33134253 0.089677512 -127.95264 0 1178600 -127.95264 -127.95264 -0.032230212 0.085372949 -0.10485639 -0.077207194 -127.95264 0 1178700 -127.95264 -127.95264 -0.0046384769 -0.0054755517 -0.0026035791 -0.0058362999 -127.95264 0 1178799 -127.95264 -127.95264 0.00037671252 -0.00022725103 -0.00033950937 0.001696898 -127.95264 0 Loop time of 2.23958 on 1 procs for 627 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 = -127.944446206 -127.952643713 -127.952643713 Force two-norm initial, final = 1.15982 3.91928e-06 Force max component initial, final = 1.11103 3.48955e-06 Final line search alpha, max atom move = 1 3.48955e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6207 | 1.6207 | 1.6207 | 0.0 | 72.37 Neigh | 0.32499 | 0.32499 | 0.32499 | 0.0 | 14.51 Comm | 0.061348 | 0.061348 | 0.061348 | 0.0 | 2.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.03 Other | | 0.2316 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51839 ave 51839 max 51839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51839 Ave neighs/atom = 446.888 Neighbor list builds = 168 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178799 -128.0098 -128.0098 -136.19756 -109.13731 82.861897 -382.31726 -128.0098 0 1178800 -128.00998 -128.00998 62.406036 53.889843 124.1638 9.1644674 -128.00998 0 1178900 -128.01391 -128.01391 -0.81188212 3.0456852 -2.5577201 -2.9236115 -128.01391 0 1179000 -128.01394 -128.01394 -0.097252237 0.18606566 -0.21213506 -0.26568732 -128.01394 0 1179100 -128.01394 -128.01394 -0.16229417 -0.10711664 -0.2455046 -0.13426127 -128.01394 0 1179200 -128.01394 -128.01394 -0.00061189971 0.022210858 -0.011892059 -0.012154498 -128.01394 0 1179300 -128.01394 -128.01394 -0.0097521816 -0.0053951093 -0.00019702008 -0.023664416 -128.01394 0 1179400 -128.01394 -128.01394 -0.027124484 -0.0328141 -0.0036817808 -0.04487757 -128.01394 0 1179500 -128.01394 -128.01394 0.001452523 0.0055078145 0.0052386372 -0.0063888827 -128.01394 0 1179590 -128.01394 -128.01394 1.371175e-06 -7.5145249e-06 5.1897069e-06 6.4383432e-06 -128.01394 0 Loop time of 2.03345 on 1 procs for 791 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 = -128.009800486 -128.013944776 -128.013944776 Force two-norm initial, final = 0.857051 5.95845e-08 Force max component initial, final = 0.785764 1.54402e-08 Final line search alpha, max atom move = 1 1.54402e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6084 | 1.6084 | 1.6084 | 0.0 | 79.10 Neigh | 0.20814 | 0.20814 | 0.20814 | 0.0 | 10.24 Comm | 0.06164 | 0.06164 | 0.06164 | 0.0 | 3.03 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.01023 | 0.01023 | 0.01023 | 0.0 | 0.50 Other | | 0.1448 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51863 ave 51863 max 51863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51863 Ave neighs/atom = 447.095 Neighbor list builds = 121 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 : 1179590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179590 -128.04125 -128.04125 -72.724465 -139.19826 110.49017 -189.4653 -128.04125 0 1179600 -128.04191 -128.04191 0.30817491 12.152918 -40.995602 29.767208 -128.04191 0 1179700 -128.04216 -128.04216 -4.2821123 -11.942594 6.990604 -7.894347 -128.04216 0 1179800 -128.04219 -128.04219 -1.1859369 -5.4601816 -1.1868216 3.0891926 -128.04219 0 1179900 -128.04219 -128.04219 -0.0052028782 -0.40378317 0.46813003 -0.079955502 -128.04219 0 1180000 -128.04219 -128.04219 0.0035826894 -0.0042634843 0.00078617478 0.014225378 -128.04219 0 1180100 -128.04219 -128.04219 -0.0019807352 -0.0020107775 -0.002944422 -0.00098700597 -128.04219 0 1180108 -128.04219 -128.04219 0.00039553838 0.0020504692 0.00021629456 -0.0010801486 -128.04219 0 Loop time of 1.68561 on 1 procs for 518 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 = -128.041252942 -128.042189962 -128.042189962 Force two-norm initial, final = 0.541544 6.58047e-06 Force max component initial, final = 0.389279 4.21295e-06 Final line search alpha, max atom move = 1 4.21295e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 72.26 Neigh | 0.27049 | 0.27049 | 0.27049 | 0.0 | 16.05 Comm | 0.067785 | 0.067785 | 0.067785 | 0.0 | 4.02 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.04 Other | | 0.1285 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 168 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 : 1180108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180108 -128.03683 -128.03683 12.509282 -139.80277 137.77112 39.559497 -128.03683 0 1180200 -128.03693 -128.03693 -1.2498196 -2.9575592 -3.8496669 3.0577672 -128.03693 0 1180300 -128.03693 -128.03693 0.040611 -0.20308996 0.34644987 -0.021526905 -128.03693 0 1180400 -128.03693 -128.03693 0.088790745 0.15858097 0.020902348 0.086888912 -128.03693 0 1180500 -128.03693 -128.03693 -0.00080456951 0.0014222805 -0.004477105 0.00064111602 -128.03693 0 1180574 -128.03693 -128.03693 -6.2135742e-05 7.8217108e-05 -0.00013723434 -0.00012738999 -128.03693 0 Loop time of 0.752484 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.036827292 -128.036929035 -128.036929035 Force two-norm initial, final = 0.411812 4.54275e-07 Force max component initial, final = 0.287197 2.81869e-07 Final line search alpha, max atom move = 1 2.81869e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60679 | 0.60679 | 0.60679 | 0.0 | 80.64 Neigh | 0.041066 | 0.041066 | 0.041066 | 0.0 | 5.46 Comm | 0.027485 | 0.027485 | 0.027485 | 0.0 | 3.65 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.07 Other | | 0.07646 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180574 -128.00481 -128.00481 75.802195 -136.08014 148.54641 214.94032 -128.00481 0 1180600 -128.00592 -128.00592 11.024194 2.7677657 27.815601 2.4892159 -128.00592 0 1180700 -128.00602 -128.00602 0.35095953 0.71356623 1.9719475 -1.6326351 -128.00602 0 1180800 -128.00602 -128.00602 -0.36598925 -0.055406199 -0.69628619 -0.34627537 -128.00602 0 1180900 -128.00602 -128.00602 -0.025531358 0.029184771 -0.1597436 0.053964755 -128.00602 0 1181000 -128.00602 -128.00602 0.019607996 0.035578176 0.064335812 -0.041090001 -128.00602 0 1181100 -128.00602 -128.00602 -0.0011684186 -0.001402348 -0.0011152255 -0.00098768241 -128.00602 0 1181200 -128.00602 -128.00602 0.0010626922 0.00056032712 0.0017736728 0.0008540768 -128.00602 0 1181300 -128.00602 -128.00602 -1.3820346e-06 -3.2533889e-06 -2.5563658e-06 1.6636509e-06 -128.00602 0 1181365 -128.00602 -128.00602 -2.109602e-09 4.1712789e-09 -3.4609922e-09 -7.0390926e-09 -128.00602 0 Loop time of 2.20054 on 1 procs for 791 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.004811495 -128.006019841 -128.006019841 Force two-norm initial, final = 0.615114 1.89612e-11 Force max component initial, final = 0.441564 1.446e-11 Final line search alpha, max atom move = 1 1.446e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.826 | 1.826 | 1.826 | 0.0 | 82.98 Neigh | 0.071419 | 0.071419 | 0.071419 | 0.0 | 3.25 Comm | 0.087521 | 0.087521 | 0.087521 | 0.0 | 3.98 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.04 Other | | 0.2143 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 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 : 1181365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181365 -127.95819 -127.95819 115.89101 -120.48909 146.39258 321.76955 -127.95819 0 1181400 -127.96056 -127.96056 -2.2142179 -0.76592951 -3.1821712 -2.6945531 -127.96056 0 1181500 -127.96071 -127.96071 0.78968295 0.71551779 0.86019764 0.79333342 -127.96071 0 1181600 -127.96071 -127.96071 0.063061615 0.045311418 -0.0030412986 0.14691473 -127.96071 0 1181700 -127.96071 -127.96071 0.0041630688 -0.039290409 0.038249054 0.013530561 -127.96071 0 1181800 -127.96071 -127.96071 0.00014554328 6.7029013e-05 0.00022825937 0.00014134145 -127.96071 0 1181900 -127.96071 -127.96071 6.8134627e-07 -1.9989122e-06 2.6114891e-06 1.4314619e-06 -127.96071 0 1182000 -127.96071 -127.96071 2.5760416e-07 4.2977951e-07 7.7448393e-08 2.6558458e-07 -127.96071 0 1182100 -127.96071 -127.96071 -9.2506668e-09 4.2706885e-10 -2.2915785e-08 -5.2632838e-09 -127.96071 0 1182188 -127.96071 -127.96071 2.4444681e-10 -7.061321e-10 2.2166374e-09 -7.771649e-10 -127.96071 0 Loop time of 1.90668 on 1 procs for 823 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 = -127.958189549 -127.960710399 -127.960710399 Force two-norm initial, final = 0.784485 5.84092e-12 Force max component initial, final = 0.66113 4.55491e-12 Final line search alpha, max atom move = 1 4.55491e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3945 | 1.3945 | 1.3945 | 0.0 | 73.14 Neigh | 0.16891 | 0.16891 | 0.16891 | 0.0 | 8.86 Comm | 0.13487 | 0.13487 | 0.13487 | 0.0 | 7.07 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.05 Other | | 0.2072 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182188 -127.90809 -127.90809 127.81142 -102.62127 130.74171 355.31382 -127.90809 0 1182200 -127.91051 -127.91051 10.318036 12.733952 7.6477723 10.572383 -127.91051 0 1182300 -127.91108 -127.91108 -8.3051458 -7.44848 -7.3325861 -10.134371 -127.91108 0 1182400 -127.9111 -127.9111 -0.39301989 2.3200376 -0.93973524 -2.559362 -127.9111 0 1182500 -127.91111 -127.91111 -0.025988145 0.068285905 0.18775713 -0.33400747 -127.91111 0 1182600 -127.91111 -127.91111 0.084261676 0.016928856 0.2366322 -0.00077602577 -127.91111 0 1182700 -127.91111 -127.91111 0.0055695146 0.0091042414 0.0054844481 0.0021198543 -127.91111 0 1182800 -127.91111 -127.91111 0.0014563835 0.0044070725 -0.0027943772 0.0027564553 -127.91111 0 1182900 -127.91111 -127.91111 -4.9203366e-06 1.3475913e-05 1.1234755e-05 -3.9471677e-05 -127.91111 0 1183000 -127.91111 -127.91111 -5.7367375e-07 -3.167907e-07 -6.1472338e-07 -7.8950717e-07 -127.91111 0 1183093 -127.91111 -127.91111 2.0579797e-09 3.0414906e-09 -4.937856e-10 3.6262341e-09 -127.91111 0 Loop time of 2.41741 on 1 procs for 905 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 = -127.908094341 -127.911105388 -127.911105388 Force two-norm initial, final = 0.825895 1.22852e-11 Force max component initial, final = 0.730226 7.45205e-12 Final line search alpha, max atom move = 1 7.45205e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9567 | 1.9567 | 1.9567 | 0.0 | 80.94 Neigh | 0.16074 | 0.16074 | 0.16074 | 0.0 | 6.65 Comm | 0.127 | 0.127 | 0.127 | 0.0 | 5.25 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.04 Other | | 0.1717 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183093 -127.86149 -127.86149 122.37845 -83.482719 109.60492 341.01314 -127.86149 0 1183100 -127.86331 -127.86331 31.509987 -1.8536029 63.627969 32.755594 -127.86331 0 1183200 -127.86417 -127.86417 -0.97889738 0.44148392 1.3562059 -4.7343819 -127.86417 0 1183300 -127.86419 -127.86419 -0.41411154 -0.42625267 -1.4385811 0.62249917 -127.86419 0 1183400 -127.86419 -127.86419 0.033893431 0.060384361 0.15787696 -0.11658103 -127.86419 0 1183500 -127.86419 -127.86419 0.03507532 0.023199303 0.048640981 0.033385674 -127.86419 0 1183600 -127.86419 -127.86419 -0.0006747812 -0.00049757578 -0.0011313247 -0.00039544312 -127.86419 0 1183700 -127.86419 -127.86419 0.00081819482 0.00095222358 0.0012946688 0.00020769213 -127.86419 0 1183800 -127.86419 -127.86419 -1.3632493e-06 -1.3137448e-06 -1.3745237e-06 -1.4014793e-06 -127.86419 0 1183900 -127.86419 -127.86419 -9.660501e-09 -9.3304837e-09 -1.1278161e-08 -8.3728586e-09 -127.86419 0 1183985 -127.86419 -127.86419 2.5427865e-10 -3.1352322e-10 2.4611995e-10 8.3023924e-10 -127.86419 0 Loop time of 2.30412 on 1 procs for 892 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 = -127.861490929 -127.864192379 -127.864192379 Force two-norm initial, final = 0.774923 2.86426e-12 Force max component initial, final = 0.701024 1.70665e-12 Final line search alpha, max atom move = 1 1.70665e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8678 | 1.8678 | 1.8678 | 0.0 | 81.07 Neigh | 0.12657 | 0.12657 | 0.12657 | 0.0 | 5.49 Comm | 0.092213 | 0.092213 | 0.092213 | 0.0 | 4.00 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.04 Other | | 0.2164 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 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 : 1183985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183985 -127.82218 -127.82218 103.75529 -65.297093 87.217687 289.34529 -127.82218 0 1184000 -127.82376 -127.82376 13.16054 -8.2274026 10.842783 36.866239 -127.82376 0 1184100 -127.82411 -127.82411 4.4476973 1.4678161 5.827536 6.0477398 -127.82411 0 1184200 -127.82414 -127.82414 0.13343397 0.12620132 -0.06583512 0.33993571 -127.82414 0 1184300 -127.82414 -127.82414 -0.25016864 -0.27504707 -0.27555653 -0.19990231 -127.82414 0 1184400 -127.82414 -127.82414 -0.0028558546 -0.0014979528 -0.0024934549 -0.004576156 -127.82414 0 1184500 -127.82414 -127.82414 5.765812e-06 -0.00070462983 -0.000225971 0.00094789826 -127.82414 0 1184600 -127.82414 -127.82414 -0.00017524882 -8.2132689e-05 -2.8010248e-05 -0.00041560353 -127.82414 0 1184700 -127.82414 -127.82414 -1.4270536e-05 -1.7524e-05 0.00069313173 -0.00071841934 -127.82414 0 1184800 -127.82414 -127.82414 6.8783662e-08 1.7442009e-07 -9.3143793e-09 4.1245278e-08 -127.82414 0 1184817 -127.82414 -127.82414 -3.3547456e-08 -1.428484e-07 -6.0294938e-08 1.0250097e-07 -127.82414 0 Loop time of 2.21237 on 1 procs for 832 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 = -127.822175911 -127.824136874 -127.824136874 Force two-norm initial, final = 0.651901 3.84658e-10 Force max component initial, final = 0.594965 2.93819e-10 Final line search alpha, max atom move = 1 2.93819e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7324 | 1.7324 | 1.7324 | 0.0 | 78.30 Neigh | 0.24762 | 0.24762 | 0.24762 | 0.0 | 11.19 Comm | 0.065206 | 0.065206 | 0.065206 | 0.0 | 2.95 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.04 Other | | 0.166 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 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 : 1184817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184817 -127.79221 -127.79221 81.110485 -44.739539 65.158747 222.91225 -127.79221 0 1184900 -127.79335 -127.79335 -1.8855744 -2.3966546 0.98806431 -4.248133 -127.79335 0 1185000 -127.79338 -127.79338 0.40376087 0.72763581 0.7280993 -0.2444525 -127.79338 0 1185100 -127.79338 -127.79338 0.29058329 0.42538263 0.19079772 0.25556952 -127.79338 0 1185200 -127.79338 -127.79338 -0.069525566 -0.098825089 0.029109539 -0.13886115 -127.79338 0 1185300 -127.79338 -127.79338 -0.14366758 -0.24409154 -0.15172614 -0.035185058 -127.79338 0 1185400 -127.79338 -127.79338 -0.049674286 0.010766069 -0.060329924 -0.099459004 -127.79338 0 1185500 -127.79338 -127.79338 -0.069409163 -0.10817294 -0.12775123 0.02769668 -127.79338 0 1185600 -127.79338 -127.79338 -0.0062590532 -0.00527972 -0.0018086297 -0.01168881 -127.79338 0 1185700 -127.79338 -127.79338 -0.0026021873 0.0051524442 -0.0052401505 -0.0077188555 -127.79338 0 1185800 -127.79338 -127.79338 -0.00049587039 -0.00090161292 -0.00011893 -0.00046706824 -127.79338 0 1185900 -127.79338 -127.79338 5.3240606e-06 1.4646696e-05 -2.3818259e-05 2.5143745e-05 -127.79338 0 1185956 -127.79338 -127.79338 3.3445047e-09 -9.9892801e-09 -5.2060212e-08 7.2083006e-08 -127.79338 0 Loop time of 3.0668 on 1 procs for 1139 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 = -127.792213065 -127.79338075 -127.79338075 Force two-norm initial, final = 0.498794 1.86926e-10 Force max component initial, final = 0.458466 1.48251e-10 Final line search alpha, max atom move = 1 1.48251e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3954 | 2.3954 | 2.3954 | 0.0 | 78.11 Neigh | 0.14991 | 0.14991 | 0.14991 | 0.0 | 4.89 Comm | 0.17203 | 0.17203 | 0.17203 | 0.0 | 5.61 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.04 Other | | 0.3479 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185956 -127.77255 -127.77255 50.330983 -35.069047 40.487889 145.57411 -127.77255 0 1186000 -127.77303 -127.77303 2.4273158 5.4468971 -1.7091644 3.5442146 -127.77303 0 1186100 -127.77306 -127.77306 1.9578721 2.3175282 2.6388609 0.91722731 -127.77306 0 1186200 -127.77306 -127.77306 -0.084533465 0.29918447 -0.0909102 -0.46187466 -127.77306 0 1186300 -127.77306 -127.77306 -0.018347936 0.27171958 -0.038436652 -0.28832674 -127.77306 0 1186400 -127.77306 -127.77306 -0.089385614 -0.16214828 -0.071457655 -0.034550912 -127.77306 0 1186500 -127.77306 -127.77306 -0.0052430253 -0.0014658102 -0.012389208 -0.0018740572 -127.77306 0 1186600 -127.77306 -127.77306 -0.00046674825 0.0022699712 -0.0030930446 -0.0005771713 -127.77306 0 1186700 -127.77306 -127.77306 -0.00018180045 0.00085022447 -0.0011300224 -0.00026560339 -127.77306 0 1186800 -127.77306 -127.77306 -1.2473332e-06 -8.2061146e-07 -1.6190296e-06 -1.3023584e-06 -127.77306 0 1186900 -127.77306 -127.77306 -1.158009e-08 -2.1421011e-08 -9.5832032e-09 -3.7360545e-09 -127.77306 0 1186958 -127.77306 -127.77306 -2.3795726e-09 -2.1633549e-09 1.1267275e-09 -6.1020904e-09 -127.77306 0 Loop time of 2.91482 on 1 procs for 1002 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 = -127.772554869 -127.773061013 -127.773061013 Force two-norm initial, final = 0.327127 1.38778e-11 Force max component initial, final = 0.299457 1.25523e-11 Final line search alpha, max atom move = 1 1.25523e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4494 | 2.4494 | 2.4494 | 0.0 | 84.03 Neigh | 0.12749 | 0.12749 | 0.12749 | 0.0 | 4.37 Comm | 0.093447 | 0.093447 | 0.093447 | 0.0 | 3.21 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.04 Other | | 0.2431 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 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 : 1186958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186958 -127.7637 -127.7637 24.874126 -11.495616 18.612288 67.505706 -127.7637 0 1187000 -127.7638 -127.7638 0.49796522 -0.30275582 2.9512832 -1.1546317 -127.7638 0 1187100 -127.76381 -127.76381 -0.35766362 -0.5205208 -0.51371652 -0.038753534 -127.76381 0 1187200 -127.76381 -127.76381 -0.039781479 -0.0093804481 -0.033275609 -0.076688378 -127.76381 0 1187300 -127.76381 -127.76381 -0.032474097 -0.057847857 0.045492195 -0.08506663 -127.76381 0 1187400 -127.76381 -127.76381 -0.00088290676 0.00019428993 -0.00072337784 -0.0021196324 -127.76381 0 1187500 -127.76381 -127.76381 -0.00011933203 -7.7498422e-05 -9.8165025e-05 -0.00018233265 -127.76381 0 1187600 -127.76381 -127.76381 -7.9220364e-08 -9.8198151e-08 -1.2977279e-07 -9.690145e-09 -127.76381 0 1187646 -127.76381 -127.76381 1.5914505e-10 -4.9930884e-11 3.395929e-10 1.8777314e-10 -127.76381 0 Loop time of 1.84052 on 1 procs for 688 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 = -127.763699481 -127.763808603 -127.763808603 Force two-norm initial, final = 0.149694 4.86552e-12 Force max component initial, final = 0.13888 1.36855e-12 Final line search alpha, max atom move = 1 1.36855e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5802 | 1.5802 | 1.5802 | 0.0 | 85.85 Neigh | 0.053825 | 0.053825 | 0.053825 | 0.0 | 2.92 Comm | 0.052117 | 0.052117 | 0.052117 | 0.0 | 2.83 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.04 Other | | 0.1534 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1187646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187646 -127.76571 -127.76571 -1.9923226 3.5100868 0.48710661 -9.974161 -127.76571 0 1187700 -127.76571 -127.76571 0.20507783 0.34836637 0.37472867 -0.10786156 -127.76571 0 1187800 -127.76571 -127.76571 0.046609937 0.1062103 -0.010734212 0.044353726 -127.76571 0 1187900 -127.76571 -127.76571 0.060898587 0.098183601 0.05257647 0.031935688 -127.76571 0 1188000 -127.76571 -127.76571 -0.03089016 -0.044052481 -0.024783637 -0.023834363 -127.76571 0 1188098 -127.76571 -127.76571 -0.000507083 -0.00083886969 -0.00016348149 -0.00051889784 -127.76571 0 Loop time of 1.11521 on 1 procs for 452 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 = -127.765708065 -127.765711247 -127.765711247 Force two-norm initial, final = 0.02255 5.07425e-06 Force max component initial, final = 0.0205212 1.7259e-06 Final line search alpha, max atom move = 1 1.7259e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9373 | 0.9373 | 0.9373 | 0.0 | 84.05 Neigh | 0.0050347 | 0.0050347 | 0.0050347 | 0.0 | 0.45 Comm | 0.054751 | 0.054751 | 0.054751 | 0.0 | 4.91 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.06 Other | | 0.1174 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188098 -127.77862 -127.77862 -34.175812 16.168963 -25.877945 -92.818454 -127.77862 0 1188100 -127.77864 -127.77864 -10.384409 -15.991431 -13.422071 -1.7397256 -127.77864 0 1188200 -127.77883 -127.77883 -0.50679661 0.58528439 -1.1854604 -0.92021384 -127.77883 0 1188300 -127.77883 -127.77883 0.0080838001 0.045925817 -0.049270133 0.027595716 -127.77883 0 1188400 -127.77883 -127.77883 0.059101363 0.10454079 0.076785633 -0.0040223327 -127.77883 0 1188500 -127.77883 -127.77883 -0.045522295 -0.053754692 -0.036568039 -0.046244154 -127.77883 0 1188600 -127.77883 -127.77883 -0.016899792 -0.047689608 -0.053083048 0.050073281 -127.77883 0 1188700 -127.77883 -127.77883 -0.01933756 -0.032425347 -0.0073729143 -0.018214418 -127.77883 0 1188800 -127.77883 -127.77883 -0.0011448184 -0.00078304738 -0.0019534704 -0.00069793755 -127.77883 0 1188900 -127.77883 -127.77883 9.7478459e-09 -2.8564488e-07 6.9525135e-08 2.4536329e-07 -127.77883 0 1189000 -127.77883 -127.77883 -3.4692249e-09 -1.9401807e-09 6.1878851e-09 -1.4655379e-08 -127.77883 0 1189100 -127.77883 -127.77883 5.3804538e-10 2.2711149e-09 -1.2308922e-09 5.739135e-10 -127.77883 0 1189138 -127.77883 -127.77883 2.4204976e-09 3.1122343e-09 7.9810707e-10 3.3511514e-09 -127.77883 0 Loop time of 2.68899 on 1 procs for 1040 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 = -127.778624268 -127.778828733 -127.778828733 Force two-norm initial, final = 0.205805 1.09405e-11 Force max component initial, final = 0.190967 6.89477e-12 Final line search alpha, max atom move = 1 6.89477e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0848 | 2.0848 | 2.0848 | 0.0 | 77.53 Neigh | 0.12575 | 0.12575 | 0.12575 | 0.0 | 4.68 Comm | 0.16669 | 0.16669 | 0.16669 | 0.0 | 6.20 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.04 Other | | 0.3103 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189138 -127.8022 -127.8022 -56.742945 37.57049 -45.508591 -162.29073 -127.8022 0 1189200 -127.80284 -127.80284 1.1164212 0.70338971 4.1813025 -1.5354288 -127.80284 0 1189300 -127.80286 -127.80286 -0.015588548 -0.31007959 0.95898071 -0.69566677 -127.80286 0 1189400 -127.80286 -127.80286 0.088167148 0.30480729 0.24045338 -0.28075923 -127.80286 0 1189500 -127.80286 -127.80286 -0.032781134 0.31967472 -0.17477813 -0.24324 -127.80286 0 1189600 -127.80286 -127.80286 -0.050476338 -0.13723961 -0.067732138 0.053542733 -127.80286 0 1189700 -127.80286 -127.80286 -0.030919827 -0.059741588 -0.017296986 -0.015720906 -127.80286 0 1189783 -127.80286 -127.80286 0.0056585014 0.00068320147 0.003426531 0.012865772 -127.80286 0 Loop time of 1.92337 on 1 procs for 645 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 = -127.802197321 -127.802862608 -127.802862608 Force two-norm initial, final = 0.364094 2.75223e-05 Force max component initial, final = 0.333874 2.64687e-05 Final line search alpha, max atom move = 1 2.64687e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5899 | 1.5899 | 1.5899 | 0.0 | 82.66 Neigh | 0.071877 | 0.071877 | 0.071877 | 0.0 | 3.74 Comm | 0.059594 | 0.059594 | 0.059594 | 0.0 | 3.10 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.04 Other | | 0.2011 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 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 : 1189783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189783 -127.83571 -127.83571 -81.639006 49.323489 -66.042714 -228.19779 -127.83571 0 1189800 -127.83681 -127.83681 28.120467 14.427484 15.254765 54.679151 -127.83681 0 1189900 -127.83704 -127.83704 4.8889557 0.94092547 7.0622965 6.6636452 -127.83704 0 1190000 -127.83705 -127.83705 -0.0045084073 0.55325728 -0.11563089 -0.45115161 -127.83705 0 1190100 -127.83705 -127.83705 -0.037863913 -0.10476978 -0.15902021 0.15019825 -127.83705 0 1190200 -127.83705 -127.83705 -0.00050835375 -0.0008915565 0.00063774854 -0.0012712533 -127.83705 0 1190300 -127.83705 -127.83705 1.7778559e-05 0.00023560653 -0.0001467918 -3.5479053e-05 -127.83705 0 1190303 -127.83705 -127.83705 1.4618518e-05 0.00020971868 -3.7420555e-05 -0.00012844257 -127.83705 0 Loop time of 1.70631 on 1 procs for 520 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 = -127.835708342 -127.837047164 -127.837047164 Force two-norm initial, final = 0.511561 5.13212e-07 Force max component initial, final = 0.469398 4.31279e-07 Final line search alpha, max atom move = 1 4.31279e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2759 | 1.2759 | 1.2759 | 0.0 | 74.77 Neigh | 0.20906 | 0.20906 | 0.20906 | 0.0 | 12.25 Comm | 0.049465 | 0.049465 | 0.049465 | 0.0 | 2.90 Output | 0.016306 | 0.016306 | 0.016306 | 0.0 | 0.96 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.04 Other | | 0.1549 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 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 : 1190303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190303 -127.8778 -127.8778 -102.20548 63.692569 -87.033069 -283.27593 -127.8778 0 1190400 -127.87984 -127.87984 -1.0214446 -2.2867121 -3.8221337 3.0445122 -127.87984 0 1190500 -127.87988 -127.87988 16.906999 21.20247 11.602163 17.916364 -127.87988 0 1190600 -127.87988 -127.87988 0.27617874 0.19361011 0.36638428 0.26854183 -127.87988 0 1190700 -127.87988 -127.87988 0.0078604414 0.0067476262 -0.0002807378 0.017114436 -127.87988 0 1190800 -127.87988 -127.87988 7.7749746e-05 0.00034124902 -0.00066853952 0.00056053974 -127.87988 0 1190900 -127.87988 -127.87988 6.1675276e-05 0.0003815388 -0.0001015859 -9.4927075e-05 -127.87988 0 1191000 -127.87988 -127.87988 1.1815189e-05 1.865626e-05 -1.4042556e-06 1.8193564e-05 -127.87988 0 1191100 -127.87988 -127.87988 -3.5355021e-08 -3.6572777e-08 -4.2327189e-08 -2.7165096e-08 -127.87988 0 1191193 -127.87988 -127.87988 9.7740951e-10 1.5567486e-09 4.5521344e-10 9.2026645e-10 -127.87988 0 Loop time of 2.33044 on 1 procs for 890 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 = -127.877797089 -127.879884481 -127.879884481 Force two-norm initial, final = 0.63875 5.82642e-12 Force max component initial, final = 0.58258 3.20054e-12 Final line search alpha, max atom move = 1 3.20054e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7653 | 1.7653 | 1.7653 | 0.0 | 75.75 Neigh | 0.27548 | 0.27548 | 0.27548 | 0.0 | 11.82 Comm | 0.098323 | 0.098323 | 0.098323 | 0.0 | 4.22 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.04 Other | | 0.1902 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51997 ave 51997 max 51997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51997 Ave neighs/atom = 448.25 Neighbor list builds = 172 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191193 -127.92586 -127.92586 -115.17264 79.496133 -105.64982 -319.36424 -127.92586 0 1191200 -127.92761 -127.92761 -11.628088 -28.106843 -33.43363 26.656208 -127.92761 0 1191300 -127.92851 -127.92851 -16.757036 -29.267003 -18.979141 -2.0249643 -127.92851 0 1191400 -127.92854 -127.92854 2.1609328 1.8916211 0.17553627 4.415641 -127.92854 0 1191500 -127.92854 -127.92854 0.58366381 1.8251296 0.037996922 -0.11213511 -127.92854 0 1191600 -127.92854 -127.92854 -0.055667018 -0.17095685 0.11416944 -0.11021365 -127.92854 0 1191700 -127.92854 -127.92854 -0.026180419 -0.018353924 -0.030217968 -0.029969364 -127.92854 0 1191719 -127.92854 -127.92854 0.011259102 0.015049391 0.011475647 0.0072522685 -127.92854 0 Loop time of 1.47785 on 1 procs for 526 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 = -127.925863957 -127.92853738 -127.92853738 Force two-norm initial, final = 0.727811 5.61318e-05 Force max component initial, final = 0.656641 3.09308e-05 Final line search alpha, max atom move = 1 3.09308e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0581 | 1.0581 | 1.0581 | 0.0 | 71.60 Neigh | 0.18651 | 0.18651 | 0.18651 | 0.0 | 12.62 Comm | 0.063178 | 0.063178 | 0.063178 | 0.0 | 4.28 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.04 Other | | 0.1692 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52023 ave 52023 max 52023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52023 Ave neighs/atom = 448.474 Neighbor list builds = 129 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 : 1191719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191719 -127.97523 -127.97523 -113.16875 98.875006 -122.24396 -316.13729 -127.97523 0 1191800 -127.97792 -127.97792 -19.513729 -18.918402 3.1004475 -42.723232 -127.97792 0 1191900 -127.97799 -127.97799 -1.2672868 -3.5915323 0.42647615 -0.63680425 -127.97799 0 1192000 -127.97799 -127.97799 -0.17475701 -0.63960011 0.86144224 -0.74611316 -127.97799 0 1192100 -127.97799 -127.97799 -0.00098593904 -0.0055399613 -0.0020707088 0.004652853 -127.97799 0 1192200 -127.97799 -127.97799 -0.0015799314 0.00015654117 -0.0036483436 -0.0012479918 -127.97799 0 1192236 -127.97799 -127.97799 -0.0015051548 -0.0013256076 -0.0008684147 -0.002321442 -127.97799 0 Loop time of 1.2275 on 1 procs for 517 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 = -127.975233887 -127.977991079 -127.977991079 Force two-norm initial, final = 0.742944 5.78112e-06 Force max component initial, final = 0.649833 4.77211e-06 Final line search alpha, max atom move = 1 4.77211e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94186 | 0.94186 | 0.94186 | 0.0 | 76.73 Neigh | 0.13951 | 0.13951 | 0.13951 | 0.0 | 11.37 Comm | 0.050859 | 0.050859 | 0.050859 | 0.0 | 4.14 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.04 Other | | 0.0946 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52110 ave 52110 max 52110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52110 Ave neighs/atom = 449.224 Neighbor list builds = 130 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192236 -128.01818 -128.01818 -96.688407 114.95157 -134.79998 -270.21681 -128.01818 0 1192300 -128.02013 -128.02013 -5.9094216 -10.051656 3.0437806 -10.720389 -128.02013 0 1192400 -128.02021 -128.02021 0.030522547 0.063748245 0.15222557 -0.12440618 -128.02021 0 1192500 -128.02021 -128.02021 0.10211511 -0.051196241 0.14678864 0.21075291 -128.02021 0 1192600 -128.02021 -128.02021 -0.097999736 0.026135929 -0.3758744 0.055739269 -128.02021 0 1192700 -128.02021 -128.02021 -0.0057552696 -0.0064719104 0.0033848947 -0.014178793 -128.02021 0 1192800 -128.02021 -128.02021 -0.0051268326 -0.0053125443 -0.00046537478 -0.0096025788 -128.02021 0 1192900 -128.02021 -128.02021 -0.0055398804 -0.0085758187 -0.025035077 0.016991255 -128.02021 0 1192919 -128.02021 -128.02021 0.010793343 0.01502686 0.0050351534 0.012318015 -128.02021 0 Loop time of 1.29202 on 1 procs for 683 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 = -128.018178507 -128.020208744 -128.020208744 Force two-norm initial, final = 0.677953 4.32848e-05 Force max component initial, final = 0.555294 3.08669e-05 Final line search alpha, max atom move = 1 3.08669e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95085 | 0.95085 | 0.95085 | 0.0 | 73.59 Neigh | 0.17922 | 0.17922 | 0.17922 | 0.0 | 13.87 Comm | 0.047507 | 0.047507 | 0.047507 | 0.0 | 3.68 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.07 Other | | 0.1134 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 449.155 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192919 -128.04366 -128.04366 -54.549006 132.32571 -137.93256 -158.04016 -128.04366 0 1193000 -128.04439 -128.04439 -3.9932927 -6.9392723 3.0903621 -8.130968 -128.04439 0 1193100 -128.0444 -128.0444 -0.33389398 -0.656525 -0.13269497 -0.21246196 -128.0444 0 1193200 -128.0444 -128.0444 0.046732873 -0.19718704 0.07898966 0.258396 -128.0444 0 1193300 -128.0444 -128.0444 0.0042336158 -0.016319093 0.0049770181 0.024042922 -128.0444 0 1193400 -128.0444 -128.0444 0.00014048546 -0.00025380538 3.7551384e-05 0.00063771037 -128.0444 0 1193500 -128.0444 -128.0444 0.00064673941 0.00050550863 0.0010966463 0.00033806332 -128.0444 0 1193600 -128.0444 -128.0444 3.1686481e-05 4.7944032e-05 6.8878333e-05 -2.1762923e-05 -128.0444 0 1193700 -128.0444 -128.0444 5.0002345e-08 1.0854391e-07 1.0462504e-07 -6.3161919e-08 -128.0444 0 1193800 -128.0444 -128.0444 -2.6135803e-08 -2.9698845e-08 -1.723956e-08 -3.1469005e-08 -128.0444 0 1193827 -128.0444 -128.0444 1.1222182e-08 1.1474167e-08 1.2195031e-08 9.9973479e-09 -128.0444 0 Loop time of 2.36841 on 1 procs for 908 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 = -128.043661184 -128.044396046 -128.044396046 Force two-norm initial, final = 0.515906 4.03032e-11 Force max component initial, final = 0.324702 2.50573e-11 Final line search alpha, max atom move = 1 2.50573e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9356 | 1.9356 | 1.9356 | 0.0 | 81.73 Neigh | 0.059474 | 0.059474 | 0.059474 | 0.0 | 2.51 Comm | 0.077528 | 0.077528 | 0.077528 | 0.0 | 3.27 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.05 Other | | 0.2944 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 1193827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193827 -128.0396 -128.0396 12.659952 140.75769 -130.48235 27.704516 -128.0396 0 1193900 -128.03968 -128.03968 0.2247909 0.18056071 0.23553509 0.25827692 -128.03968 0 1194000 -128.03968 -128.03968 -0.051400473 -0.024213053 -0.092847887 -0.037140479 -128.03968 0 1194100 -128.03968 -128.03968 -0.0010337968 -0.0071681985 0.0019645423 0.0021022657 -128.03968 0 1194200 -128.03968 -128.03968 3.5774243e-05 9.6112314e-05 -1.5037095e-05 2.6247509e-05 -128.03968 0 1194300 -128.03968 -128.03968 4.5644644e-06 0.00019882794 -7.8761749e-05 -0.00010637279 -128.03968 0 1194400 -128.03968 -128.03968 -2.0231884e-09 -4.8726628e-09 -1.0305665e-09 -1.6633605e-10 -128.03968 0 1194431 -128.03968 -128.03968 -8.1098412e-10 -8.63896e-09 -4.9344055e-09 1.1140413e-08 -128.03968 0 Loop time of 0.94723 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.039604746 -128.039681461 -128.039681461 Force two-norm initial, final = 0.398628 3.2759e-11 Force max component initial, final = 0.289161 2.28859e-11 Final line search alpha, max atom move = 1 2.28859e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78812 | 0.78812 | 0.78812 | 0.0 | 83.20 Neigh | 0.022016 | 0.022016 | 0.022016 | 0.0 | 2.32 Comm | 0.034302 | 0.034302 | 0.034302 | 0.0 | 3.62 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.08 Other | | 0.1019 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194431 -127.99856 -127.99856 100.91561 139.05381 -109.34686 273.0399 -127.99856 0 1194500 -128.00034 -128.00034 2.4416785 21.752087 -12.014332 -2.4127194 -128.00034 0 1194600 -128.0004 -128.0004 0.13005523 -1.8844459 0.58615052 1.6884611 -128.0004 0 1194700 -128.0004 -128.0004 0.23239918 -0.043161444 0.54956817 0.19079082 -128.0004 0 1194800 -128.0004 -128.0004 0.023722556 0.01212567 -0.036309426 0.095351423 -128.0004 0 1194900 -128.0004 -128.0004 -9.7908884e-05 0.00039946915 0.0001605373 -0.0008537331 -128.0004 0 1195000 -128.0004 -128.0004 -3.4604784e-06 -7.9644873e-06 1.9520362e-05 -2.193731e-05 -128.0004 0 1195100 -128.0004 -128.0004 -1.5936308e-06 -1.4014629e-06 -9.4729578e-07 -2.4321336e-06 -128.0004 0 1195200 -128.0004 -128.0004 -3.4173889e-09 1.8529144e-08 -3.6373618e-08 7.5923064e-09 -128.0004 0 1195300 -128.0004 -128.0004 1.1988657e-09 4.1724293e-09 -1.3489237e-09 7.7309149e-10 -128.0004 0 1195303 -128.0004 -128.0004 -1.3579348e-09 -2.7263696e-09 -2.2120362e-09 8.646015e-10 -128.0004 0 Loop time of 2.18034 on 1 procs for 872 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 = -127.998562882 -128.000400543 -128.000400543 Force two-norm initial, final = 0.682326 9.89875e-12 Force max component initial, final = 0.560924 5.60145e-12 Final line search alpha, max atom move = 1 5.60145e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.778 | 1.778 | 1.778 | 0.0 | 81.55 Neigh | 0.076894 | 0.076894 | 0.076894 | 0.0 | 3.53 Comm | 0.094145 | 0.094145 | 0.094145 | 0.0 | 4.32 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.04 Other | | 0.2302 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52082 ave 52082 max 52082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52082 Ave neighs/atom = 448.983 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 : 1195303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195303 -127.9238 -127.9238 183.28571 120.22765 -81.091827 510.7213 -127.9238 0 1195400 -127.92976 -127.92976 -16.413236 -20.599173 1.65346 -30.293996 -127.92976 0 1195500 -127.92986 -127.92986 -0.50907739 0.28642318 1.4811519 -3.2948073 -127.92986 0 1195600 -127.92986 -127.92986 0.080505697 -0.085649593 0.28942194 0.037744745 -127.92986 0 1195700 -127.92986 -127.92986 -0.12703984 -0.14545843 -0.33612179 0.1004607 -127.92986 0 1195800 -127.92986 -127.92986 -0.0039174236 -0.020442864 -0.0053982209 0.014088814 -127.92986 0 1195900 -127.92986 -127.92986 -4.1760417e-05 1.8569667e-05 -0.00012969058 -1.4160342e-05 -127.92986 0 1196000 -127.92986 -127.92986 -1.4588051e-05 -7.9115871e-05 5.7662227e-05 -2.2310509e-05 -127.92986 0 1196100 -127.92986 -127.92986 4.7665768e-08 1.8942227e-07 7.7311133e-08 -1.237361e-07 -127.92986 0 1196200 -127.92986 -127.92986 -7.9321191e-10 -5.3398552e-10 -1.2737764e-09 -5.7187378e-10 -127.92986 0 1196300 -127.92986 -127.92986 -2.3490379e-10 4.43097e-10 -8.8478921e-10 -2.6301918e-10 -127.92986 0 1196378 -127.92986 -127.92986 1.2994735e-10 1.0429327e-09 -7.453153e-10 9.2224673e-11 -127.92986 0 Loop time of 3.17844 on 1 procs for 1075 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 = -127.923801475 -127.929860012 -127.929860012 Force two-norm initial, final = 1.12139 3.16257e-12 Force max component initial, final = 1.04942 2.14376e-12 Final line search alpha, max atom move = 1 2.14376e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4344 | 2.4344 | 2.4344 | 0.0 | 76.59 Neigh | 0.30079 | 0.30079 | 0.30079 | 0.0 | 9.46 Comm | 0.14126 | 0.14126 | 0.14126 | 0.0 | 4.44 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.04 Other | | 0.3004 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51999 ave 51999 max 51999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51999 Ave neighs/atom = 448.267 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 : 1196378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196378 -127.82787 -127.82787 246.32876 91.68467 -51.460612 698.76222 -127.82787 0 1196400 -127.83726 -127.83726 -86.833094 -103.09077 -65.758152 -91.650364 -127.83726 0 1196500 -127.83855 -127.83855 -0.048358093 4.5261313 -1.7935585 -2.8776471 -127.83855 0 1196600 -127.83857 -127.83857 -2.8595479 0.15793934 -4.7516363 -3.9849467 -127.83857 0 1196700 -127.83857 -127.83857 -0.0056450802 0.6708189 0.13726591 -0.82502005 -127.83857 0 1196800 -127.83857 -127.83857 0.089263804 0.061621055 0.064662903 0.14150745 -127.83857 0 1196900 -127.83857 -127.83857 0.034876649 0.058816988 0.02345137 0.02236159 -127.83857 0 1197000 -127.83857 -127.83857 -0.00081723767 -0.0015151627 -0.0054312129 0.0044946626 -127.83857 0 1197100 -127.83857 -127.83857 4.4078543e-05 6.489557e-05 0.00014016136 -7.2821306e-05 -127.83857 0 1197200 -127.83857 -127.83857 9.7526061e-07 -9.0665266e-06 6.2070193e-06 5.7852891e-06 -127.83857 0 1197300 -127.83857 -127.83857 -8.4529687e-09 4.0801466e-09 -1.3809795e-08 -1.5629258e-08 -127.83857 0 1197373 -127.83857 -127.83857 1.3857014e-09 1.9743725e-09 6.9420925e-10 1.4885225e-09 -127.83857 0 Loop time of 2.28839 on 1 procs for 995 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 = -127.82787272 -127.838569866 -127.838569866 Force two-norm initial, final = 1.49422 8.23356e-12 Force max component initial, final = 1.43633 4.06071e-12 Final line search alpha, max atom move = 1 4.06071e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7431 | 1.7431 | 1.7431 | 0.0 | 76.17 Neigh | 0.26797 | 0.26797 | 0.26797 | 0.0 | 11.71 Comm | 0.085601 | 0.085601 | 0.085601 | 0.0 | 3.74 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.05 Other | | 0.1904 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 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 : 1197373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197373 -127.72522 -127.72522 274.35492 53.786636 -28.834131 798.11225 -127.72522 0 1197400 -127.73737 -127.73737 -52.28031 -122.80505 -28.238276 -5.7976073 -127.73737 0 1197500 -127.73854 -127.73854 -0.96105905 -0.46665576 -1.3410627 -1.0754587 -127.73854 0 1197600 -127.73857 -127.73857 -0.21055932 -0.084258523 -0.11458217 -0.43283725 -127.73857 0 1197700 -127.73857 -127.73857 0.0088845143 -0.13069659 0.33448297 -0.17713284 -127.73857 0 1197800 -127.73857 -127.73857 -0.033721496 0.38178083 -0.24582996 -0.23711536 -127.73857 0 1197900 -127.73857 -127.73857 0.010249585 0.0065687557 0.015277037 0.0089029631 -127.73857 0 1198000 -127.73857 -127.73857 -0.0082736835 -0.020600101 -0.036793848 0.032572898 -127.73857 0 1198100 -127.73857 -127.73857 -0.0088450954 0.035718955 -0.047286163 -0.014968078 -127.73857 0 1198200 -127.73857 -127.73857 -1.950606e-06 7.7300513e-06 -1.8682907e-05 5.1010379e-06 -127.73857 0 1198300 -127.73857 -127.73857 -4.9518272e-09 -6.1560397e-08 5.0882485e-08 -4.1775696e-09 -127.73857 0 1198373 -127.73857 -127.73857 -7.4868143e-09 -5.5961336e-09 1.0875604e-09 -1.795187e-08 -127.73857 0 Loop time of 2.61691 on 1 procs for 1000 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 = -127.725223793 -127.738567346 -127.738567346 Force two-norm initial, final = 1.69297 4.55582e-11 Force max component initial, final = 1.64137 3.69158e-11 Final line search alpha, max atom move = 1 3.69158e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0285 | 2.0285 | 2.0285 | 0.0 | 77.51 Neigh | 0.21807 | 0.21807 | 0.21807 | 0.0 | 8.33 Comm | 0.066487 | 0.066487 | 0.066487 | 0.0 | 2.54 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.04 Other | | 0.3024 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 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 : 1198373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198373 -127.62555 -127.62555 275.58962 19.037674 -12.61132 820.34252 -127.62555 0 1198400 -127.63796 -127.63796 -141.5511 -187.54203 -101.92608 -135.1852 -127.63796 0 1198500 -127.63923 -127.63923 -0.38128475 5.9688291 -8.4946164 1.381933 -127.63923 0 1198600 -127.63926 -127.63926 -0.25687634 0.062111748 0.63667011 -1.4694109 -127.63926 0 1198700 -127.63926 -127.63926 -0.38172222 -0.46796758 -0.14144072 -0.53575837 -127.63926 0 1198800 -127.63926 -127.63926 -0.0020662453 0.0344844 -0.023737944 -0.016945192 -127.63926 0 1198900 -127.63926 -127.63926 -0.0053027771 -0.011597703 -0.014666573 0.010355945 -127.63926 0 1199000 -127.63926 -127.63926 -0.0034019231 -0.004760677 -0.0023338968 -0.0031111957 -127.63926 0 1199100 -127.63926 -127.63926 -7.8490997e-06 -7.9504638e-06 -6.8850038e-06 -8.7118314e-06 -127.63926 0 1199200 -127.63926 -127.63926 -4.9600309e-08 -8.4540059e-08 -9.8198108e-08 3.3937241e-08 -127.63926 0 1199300 -127.63926 -127.63926 -1.0215311e-08 -3.2385785e-09 -4.924337e-08 2.1836015e-08 -127.63926 0 1199400 -127.63926 -127.63926 -1.1049849e-09 -1.396991e-09 -1.1140979e-09 -8.0386567e-10 -127.63926 0 1199436 -127.63926 -127.63926 7.8699987e-10 1.4292431e-09 -1.5226129e-11 9.4698267e-10 -127.63926 0 Loop time of 3.17742 on 1 procs for 1063 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 = -127.625554919 -127.639262154 -127.639262154 Force two-norm initial, final = 1.73545 3.88167e-12 Force max component initial, final = 1.68805 2.94311e-12 Final line search alpha, max atom move = 1 2.94311e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6329 | 2.6329 | 2.6329 | 0.0 | 82.86 Neigh | 0.21172 | 0.21172 | 0.21172 | 0.0 | 6.66 Comm | 0.088078 | 0.088078 | 0.088078 | 0.0 | 2.77 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.04 Other | | 0.2432 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51825 ave 51825 max 51825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51825 Ave neighs/atom = 446.767 Neighbor list builds = 132 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 : 1199436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199436 -127.53421 -127.53421 260.50272 -5.6789361 -3.2649524 790.45204 -127.53421 0 1199500 -127.54644 -127.54644 -5.5043247 -8.3245139 11.802709 -19.991169 -127.54644 0 1199600 -127.54665 -127.54665 -0.17602164 0.78516518 -1.2283644 -0.084865668 -127.54665 0 1199700 -127.54666 -127.54666 -0.84241219 -1.5306545 -1.2788423 0.28226025 -127.54666 0 1199800 -127.54666 -127.54666 0.60794166 0.79075781 0.82968856 0.20337863 -127.54666 0 1199900 -127.54666 -127.54666 -0.038999515 -0.02862713 -0.058620677 -0.029750739 -127.54666 0 1200000 -127.54666 -127.54666 0.0010661224 -0.00015550674 0.0024376921 0.00091618168 -127.54666 0 1200100 -127.54666 -127.54666 0.00010132061 -0.00017267318 6.0363997e-06 0.0004705986 -127.54666 0 1200200 -127.54666 -127.54666 -5.1442692e-07 -2.5128578e-07 -1.0980284e-06 -1.9396658e-07 -127.54666 0 1200253 -127.54666 -127.54666 2.1875143e-12 1.1435957e-09 2.3121e-09 -3.4491331e-09 -127.54666 0 Loop time of 2.61723 on 1 procs for 817 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 = -127.534205202 -127.54665702 -127.54665702 Force two-norm initial, final = 1.67084 9.25896e-12 Force max component initial, final = 1.62752 7.10133e-12 Final line search alpha, max atom move = 1 7.10133e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9597 | 1.9597 | 1.9597 | 0.0 | 74.88 Neigh | 0.28297 | 0.28297 | 0.28297 | 0.0 | 10.81 Comm | 0.10684 | 0.10684 | 0.10684 | 0.0 | 4.08 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.04 Other | | 0.2666 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51778 ave 51778 max 51778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51778 Ave neighs/atom = 446.362 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200253 -127.45328 -127.45328 234.11163 -19.685204 1.1411337 720.87896 -127.45328 0 1200300 -127.46321 -127.46321 -7.8477867 -86.386052 -7.5968117 70.439504 -127.46321 0 1200400 -127.46365 -127.46365 -1.0649715 -0.58494362 -0.50065702 -2.1093139 -127.46365 0 1200500 -127.46365 -127.46365 -0.49656194 -0.93062003 -0.53768332 -0.021382465 -127.46365 0 1200600 -127.46365 -127.46365 0.07052229 -0.009368329 0.33869333 -0.11775813 -127.46365 0 1200700 -127.46365 -127.46365 -0.0048897495 -0.0040706657 -0.0064300022 -0.0041685806 -127.46365 0 1200800 -127.46365 -127.46365 -0.00019912958 -0.00017224116 -0.00022148091 -0.00020366667 -127.46365 0 1200900 -127.46365 -127.46365 -3.6499115e-07 -7.3972519e-07 -4.8935715e-07 1.3410889e-07 -127.46365 0 1201000 -127.46365 -127.46365 1.5591018e-08 7.9744343e-09 1.6425012e-08 2.2373608e-08 -127.46365 0 1201100 -127.46365 -127.46365 1.6468723e-09 -4.8656456e-09 3.1984433e-09 6.6078194e-09 -127.46365 0 1201112 -127.46365 -127.46365 6.7725086e-09 9.1977824e-09 4.6924291e-09 6.4273144e-09 -127.46365 0 Loop time of 2.24629 on 1 procs for 859 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 = -127.453277594 -127.463651104 -127.463651104 Force two-norm initial, final = 1.52421 2.59081e-11 Force max component initial, final = 1.48514 1.89613e-11 Final line search alpha, max atom move = 1 1.89613e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7462 | 1.7462 | 1.7462 | 0.0 | 77.74 Neigh | 0.23406 | 0.23406 | 0.23406 | 0.0 | 10.42 Comm | 0.067151 | 0.067151 | 0.067151 | 0.0 | 2.99 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.05 Other | | 0.1976 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 445.897 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201112 -127.4794 -127.4794 -41.276204 -9.7794734 11.727815 -125.77695 -127.4794 0 1201200 -127.47977 -127.47977 8.9951025 2.751987 16.928799 7.3045219 -127.47977 0 1201300 -127.47977 -127.47977 0.13449193 0.10739639 0.035842134 0.26023726 -127.47977 0 1201400 -127.47977 -127.47977 0.2856074 0.19646118 0.2776116 0.38274941 -127.47977 0 1201500 -127.47977 -127.47977 -0.0022116758 -0.0311591 -0.011200428 0.0357245 -127.47977 0 1201600 -127.47977 -127.47977 0.00051376242 0.00092784547 0.00092568342 -0.00031224162 -127.47977 0 1201700 -127.47977 -127.47977 -0.0040654479 -0.0031089258 -0.0060635536 -0.0030238642 -127.47977 0 1201800 -127.47977 -127.47977 5.2372292e-05 4.4594853e-05 6.434949e-05 4.8172534e-05 -127.47977 0 1201900 -127.47977 -127.47977 -5.4691855e-08 -6.4643037e-08 -5.6513115e-08 -4.2919412e-08 -127.47977 0 1201948 -127.47977 -127.47977 -3.1272537e-09 -8.3603948e-09 5.3864476e-09 -6.4078138e-09 -127.47977 0 Loop time of 2.60658 on 1 procs for 836 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 = -127.479404332 -127.479774571 -127.479774571 Force two-norm initial, final = 0.267628 2.59744e-11 Force max component initial, final = 0.259267 1.72317e-11 Final line search alpha, max atom move = 1 1.72317e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2308 | 2.2308 | 2.2308 | 0.0 | 85.59 Neigh | 0.062803 | 0.062803 | 0.062803 | 0.0 | 2.41 Comm | 0.076349 | 0.076349 | 0.076349 | 0.0 | 2.93 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.04 Other | | 0.2353 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51756 ave 51756 max 51756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51756 Ave neighs/atom = 446.172 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 : 1201948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201948 -127.3996 -127.3996 206.1318 -25.507684 7.9616964 635.9414 -127.3996 0 1202000 -127.40735 -127.40735 -27.951224 -19.740806 -100.09018 35.977312 -127.40735 0 1202100 -127.40765 -127.40765 0.52620833 1.7412449 -0.50793082 0.3453109 -127.40765 0 1202200 -127.40766 -127.40766 0.62324977 1.4073906 0.37131179 0.091046955 -127.40766 0 1202300 -127.40766 -127.40766 0.013796709 -0.016772746 0.04334148 0.014821394 -127.40766 0 1202400 -127.40766 -127.40766 -0.00049041361 -0.0027107825 -0.00021092052 0.0014504622 -127.40766 0 1202500 -127.40766 -127.40766 7.4047078e-05 7.0121375e-05 -5.5882618e-05 0.00020790248 -127.40766 0 1202600 -127.40766 -127.40766 2.3302011e-05 1.8245769e-05 4.8316606e-05 3.3436575e-06 -127.40766 0 1202700 -127.40766 -127.40766 -1.5295797e-07 9.2404249e-08 -5.6382194e-08 -4.9489596e-07 -127.40766 0 1202780 -127.40766 -127.40766 4.0332775e-10 1.0506696e-10 7.2410004e-10 3.8081626e-10 -127.40766 0 Loop time of 1.47765 on 1 procs for 832 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 = -127.399595127 -127.407659774 -127.407659774 Force two-norm initial, final = 1.34486 7.41967e-12 Force max component initial, final = 1.31074 1.54258e-12 Final line search alpha, max atom move = 1 1.54258e-12 Iterations, force evaluations = 832 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1604 | 1.1604 | 1.1604 | 0.0 | 78.53 Neigh | 0.14193 | 0.14193 | 0.14193 | 0.0 | 9.60 Comm | 0.046804 | 0.046804 | 0.046804 | 0.0 | 3.17 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.05 Other | | 0.1275 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51700 ave 51700 max 51700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51700 Ave neighs/atom = 445.69 Neighbor list builds = 134 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 : 1202780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202780 -127.34043 -127.34043 171.95224 -35.269784 7.7259591 543.40054 -127.34043 0 1202800 -127.34569 -127.34569 -61.358578 -140.28923 -93.324098 49.537599 -127.34569 0 1202900 -127.34634 -127.34634 0.7719321 -0.29299661 -0.35748811 2.966281 -127.34634 0 1203000 -127.34639 -127.34639 3.0898282 3.9387537 1.4075591 3.9231719 -127.34639 0 1203100 -127.34639 -127.34639 -0.035334786 0.018444345 -0.057100913 -0.06734779 -127.34639 0 1203200 -127.34639 -127.34639 -0.0072137695 0.0097460809 -0.0067251509 -0.024662238 -127.34639 0 1203300 -127.34639 -127.34639 0.012518058 -0.0079810158 0.0083443982 0.037190792 -127.34639 0 1203400 -127.34639 -127.34639 0.051838259 0.065777754 0.064817114 0.024919909 -127.34639 0 1203500 -127.34639 -127.34639 0.0067206067 0.0057942015 0.059164235 -0.044796616 -127.34639 0 1203600 -127.34639 -127.34639 0.00039650704 -0.0020604873 0.0024499913 0.00080001707 -127.34639 0 1203700 -127.34639 -127.34639 -0.00070820845 -0.0016049883 0.00031318668 -0.00083282374 -127.34639 0 1203800 -127.34639 -127.34639 -3.8622206e-05 -0.00019496535 8.2564767e-05 -3.4660364e-06 -127.34639 0 1203900 -127.34639 -127.34639 4.1134309e-09 6.6004796e-09 -1.9889299e-07 2.0463281e-07 -127.34639 0 1203945 -127.34639 -127.34639 6.2307058e-09 3.916157e-09 8.0218039e-09 6.7541566e-09 -127.34639 0 Loop time of 2.12487 on 1 procs for 1165 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 = -127.340428558 -127.346393785 -127.346393785 Force two-norm initial, final = 1.15075 3.13972e-11 Force max component initial, final = 1.12056 1.65484e-11 Final line search alpha, max atom move = 1 1.65484e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6643 | 1.6643 | 1.6643 | 0.0 | 78.32 Neigh | 0.12139 | 0.12139 | 0.12139 | 0.0 | 5.71 Comm | 0.1096 | 0.1096 | 0.1096 | 0.0 | 5.16 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.06 Other | | 0.228 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51615 ave 51615 max 51615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51615 Ave neighs/atom = 444.957 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 : 1203945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203945 -127.29165 -127.29165 143.52829 -31.918626 8.3122284 454.19128 -127.29165 0 1204000 -127.29569 -127.29569 -12.372548 -30.493651 -4.2735857 -2.3504076 -127.29569 0 1204100 -127.29582 -127.29582 -0.3142832 -0.45445379 -0.63790178 0.14950595 -127.29582 0 1204200 -127.29583 -127.29583 0.2571185 1.0764697 0.38533242 -0.69044661 -127.29583 0 1204300 -127.29583 -127.29583 0.0035204579 0.012590883 -0.0064749047 0.0044453959 -127.29583 0 1204400 -127.29583 -127.29583 0.0045522502 0.0044220065 0.00098748893 0.0082472551 -127.29583 0 1204500 -127.29583 -127.29583 -0.00098842087 -0.0012868531 -0.0014853965 -0.00019301296 -127.29583 0 1204600 -127.29583 -127.29583 9.3195506e-06 -6.2982752e-05 -6.3838254e-05 0.00015477966 -127.29583 0 1204700 -127.29583 -127.29583 -9.2147201e-07 -4.4253471e-06 -6.2001429e-06 7.861074e-06 -127.29583 0 1204767 -127.29583 -127.29583 1.4157811e-08 8.8140177e-10 2.5177258e-08 1.6414773e-08 -127.29583 0 Loop time of 1.75141 on 1 procs for 822 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 = -127.2916459 -127.295830616 -127.295830616 Force two-norm initial, final = 0.961986 7.5029e-11 Force max component initial, final = 0.937011 5.19589e-11 Final line search alpha, max atom move = 1 5.19589e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4425 | 1.4425 | 1.4425 | 0.0 | 82.36 Neigh | 0.08812 | 0.08812 | 0.08812 | 0.0 | 5.03 Comm | 0.060748 | 0.060748 | 0.060748 | 0.0 | 3.47 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.05 Other | | 0.1589 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51615 ave 51615 max 51615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51615 Ave neighs/atom = 444.957 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 : 1204767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204767 -127.2528 -127.2528 111.12747 -30.994199 4.6783833 359.69823 -127.2528 0 1204800 -127.2553 -127.2553 -41.494078 -8.1615363 -108.29492 -8.0257763 -127.2553 0 1204900 -127.25549 -127.25549 -0.6698906 0.1208316 -2.6639001 0.53339668 -127.25549 0 1205000 -127.2555 -127.2555 -0.081643716 -0.72912121 0.051560912 0.43262915 -127.2555 0 1205100 -127.2555 -127.2555 0.096218382 0.28600277 0.25836912 -0.25571674 -127.2555 0 1205200 -127.2555 -127.2555 -0.00070290833 -0.00052134258 -0.0012403293 -0.00034705308 -127.2555 0 1205300 -127.2555 -127.2555 -7.6576868e-05 0.00011903169 -0.00022358047 -0.00012518182 -127.2555 0 1205400 -127.2555 -127.2555 -2.8240681e-06 3.6745796e-07 6.0393788e-06 -1.4879041e-05 -127.2555 0 1205500 -127.2555 -127.2555 -2.0161197e-08 3.1270562e-06 -5.6004454e-06 2.4129056e-06 -127.2555 0 1205600 -127.2555 -127.2555 -1.7562071e-08 -1.4172646e-08 1.8219185e-08 -5.6732752e-08 -127.2555 0 1205693 -127.2555 -127.2555 1.3816269e-09 -2.0104446e-09 3.6717527e-09 2.4835726e-09 -127.2555 0 Loop time of 3.37794 on 1 procs for 926 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 = -127.252802429 -127.25549763 -127.25549763 Force two-norm initial, final = 0.762933 1.22847e-11 Force max component initial, final = 0.742348 7.57987e-12 Final line search alpha, max atom move = 1 7.57987e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7027 | 2.7027 | 2.7027 | 0.0 | 80.01 Neigh | 0.17814 | 0.17814 | 0.17814 | 0.0 | 5.27 Comm | 0.15742 | 0.15742 | 0.15742 | 0.0 | 4.66 Output | 0.012516 | 0.012516 | 0.012516 | 0.0 | 0.37 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.04 Other | | 0.326 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51623 ave 51623 max 51623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51623 Ave neighs/atom = 445.026 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 : 1205693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205693 -127.22347 -127.22347 82.018652 -27.310302 3.1958781 270.17038 -127.22347 0 1205700 -127.22448 -127.22448 -0.32446176 -4.7732114 3.7750575 0.024768601 -127.22448 0 1205800 -127.22502 -127.22502 -1.9199879 -3.9493902 -1.191837 -0.61873648 -127.22502 0 1205900 -127.22502 -127.22502 0.018291456 -0.019543398 0.017574127 0.056843639 -127.22502 0 1206000 -127.22502 -127.22502 0.15285252 0.092925049 0.076681694 0.28895083 -127.22502 0 1206100 -127.22502 -127.22502 0.0087010383 -0.015591179 0.0012277225 0.040466572 -127.22502 0 1206200 -127.22502 -127.22502 0.033441105 0.030125397 0.043845168 0.026352748 -127.22502 0 1206300 -127.22502 -127.22502 0.0027882382 0.0061042353 0.0044623239 -0.0022018448 -127.22502 0 1206400 -127.22502 -127.22502 -0.00020193997 -0.0005796 -0.00024092822 0.0002147083 -127.22502 0 1206500 -127.22502 -127.22502 7.5917301e-06 -4.5470948e-05 6.5431393e-05 2.8147454e-06 -127.22502 0 1206600 -127.22502 -127.22502 1.8178859e-07 5.6652385e-07 1.8160147e-07 -2.0275954e-07 -127.22502 0 1206700 -127.22502 -127.22502 -6.8833062e-09 -7.3846378e-09 1.041407e-08 -2.3679351e-08 -127.22502 0 1206788 -127.22502 -127.22502 5.5168557e-09 1.0658163e-08 3.6676943e-09 2.2247094e-09 -127.22502 0 Loop time of 2.99799 on 1 procs for 1095 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 = -127.223473076 -127.225022853 -127.225022853 Force two-norm initial, final = 0.573924 2.47746e-11 Force max component initial, final = 0.55775 2.20086e-11 Final line search alpha, max atom move = 1 2.20086e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.485 | 2.485 | 2.485 | 0.0 | 82.89 Neigh | 0.19513 | 0.19513 | 0.19513 | 0.0 | 6.51 Comm | 0.079105 | 0.079105 | 0.079105 | 0.0 | 2.64 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.05 Other | | 0.2371 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51560 ave 51560 max 51560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51560 Ave neighs/atom = 444.483 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206788 -127.20321 -127.20321 57.833754 -18.40582 3.4562875 188.4508 -127.20321 0 1206800 -127.20381 -127.20381 -5.7932718 -2.4822636 -7.3422808 -7.555271 -127.20381 0 1206900 -127.20395 -127.20395 -1.8943861 -4.4380661 -2.536035 1.2909427 -127.20395 0 1207000 -127.20396 -127.20396 -0.099157214 0.14373169 -0.33786788 -0.10333544 -127.20396 0 1207100 -127.20396 -127.20396 -0.0052292781 -0.15273884 0.10110812 0.035942889 -127.20396 0 1207200 -127.20396 -127.20396 0.040212123 0.021994224 0.03675715 0.061884994 -127.20396 0 1207300 -127.20396 -127.20396 0.0057243669 0.010055482 0.007596612 -0.00047899323 -127.20396 0 1207400 -127.20396 -127.20396 0.00032737956 0.00050635654 -3.5218757e-05 0.00051100088 -127.20396 0 1207500 -127.20396 -127.20396 0.00017401939 0.00017138728 0.00017270114 0.00017796974 -127.20396 0 1207600 -127.20396 -127.20396 -2.3213712e-08 -1.9880487e-08 -2.0468812e-08 -2.9291837e-08 -127.20396 0 1207658 -127.20396 -127.20396 -1.1864728e-08 -1.1172821e-08 -1.3185047e-08 -1.1236316e-08 -127.20396 0 Loop time of 3.15837 on 1 procs for 870 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 = -127.203210393 -127.203964319 -127.203964319 Force two-norm initial, final = 0.400027 5.36242e-11 Force max component initial, final = 0.389134 2.72299e-11 Final line search alpha, max atom move = 1 2.72299e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5602 | 2.5602 | 2.5602 | 0.0 | 81.06 Neigh | 0.18603 | 0.18603 | 0.18603 | 0.0 | 5.89 Comm | 0.079667 | 0.079667 | 0.079667 | 0.0 | 2.52 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.04 Other | | 0.3311 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51512 ave 51512 max 51512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51512 Ave neighs/atom = 444.069 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207658 -127.19174 -127.19174 33.815124 -8.1970958 3.1927759 106.44969 -127.19174 0 1207700 -127.19197 -127.19197 -0.1972597 0.29448249 1.7118317 -2.5980933 -127.19197 0 1207800 -127.19198 -127.19198 -0.28837772 0.40711254 0.30820705 -1.5804528 -127.19198 0 1207900 -127.19198 -127.19198 -0.14633824 -0.07673878 -0.13907141 -0.22320452 -127.19198 0 1208000 -127.19199 -127.19199 -0.00027434785 -0.027802243 0.045206112 -0.018226913 -127.19199 0 1208100 -127.19199 -127.19199 0.0012591401 0.00033966371 -0.0078879643 0.011325721 -127.19199 0 1208200 -127.19199 -127.19199 -0.0011871082 -0.0010680139 -0.0012978202 -0.0011954903 -127.19199 0 1208300 -127.19199 -127.19199 -6.682031e-05 6.270634e-05 -0.00010521827 -0.000157949 -127.19199 0 1208400 -127.19199 -127.19199 2.5566075e-06 1.506553e-06 6.010752e-06 1.5251753e-07 -127.19199 0 1208492 -127.19199 -127.19199 -3.0956039e-08 -8.7376964e-08 4.2107658e-09 -9.7019184e-09 -127.19199 0 Loop time of 2.08702 on 1 procs for 834 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.191740366 -127.191985093 -127.191985093 Force two-norm initial, final = 0.22563 1.8288e-10 Force max component initial, final = 0.219845 1.80473e-10 Final line search alpha, max atom move = 1 1.80473e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6553 | 1.6553 | 1.6553 | 0.0 | 79.31 Neigh | 0.12002 | 0.12002 | 0.12002 | 0.0 | 5.75 Comm | 0.055076 | 0.055076 | 0.055076 | 0.0 | 2.64 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.05 Other | | 0.2554 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51480 ave 51480 max 51480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51480 Ave neighs/atom = 443.793 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208492 -127.18899 -127.18899 8.6456491 -1.5176352 0.40096965 27.053613 -127.18899 0 1208500 -127.189 -127.189 3.7757408 9.7698556 4.6172204 -3.0598536 -127.189 0 1208600 -127.189 -127.189 -0.092938463 0.0011019279 -0.3969273 0.11700998 -127.189 0 1208700 -127.189 -127.189 0.0050187354 0.054095487 0.058468875 -0.097508157 -127.189 0 1208800 -127.189 -127.189 -0.027244501 -0.13276106 0.15365703 -0.10262947 -127.189 0 1208900 -127.189 -127.189 -0.0061917999 -0.013806943 0.023424755 -0.028193212 -127.189 0 1208925 -127.189 -127.189 0.0019238664 0.0024748121 0.0020912125 0.0012055746 -127.189 0 Loop time of 1.43173 on 1 procs for 433 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 = -127.188988241 -127.189003971 -127.189003971 Force two-norm initial, final = 0.0572056 1.09184e-05 Force max component initial, final = 0.055878 5.11174e-06 Final line search alpha, max atom move = 1 5.11174e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2215 | 1.2215 | 1.2215 | 0.0 | 85.32 Neigh | 0.013132 | 0.013132 | 0.013132 | 0.0 | 0.92 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 1.81 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.04 Other | | 0.1704 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 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 : 1208925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208925 -127.1949 -127.1949 -15.781215 4.0446899 -0.3566846 -51.031651 -127.1949 0 1209000 -127.19495 -127.19495 -0.50326384 -0.89264079 -0.3035993 -0.31355143 -127.19495 0 1209100 -127.19495 -127.19495 -0.035529325 -0.0065742006 -0.01918522 -0.080828554 -127.19495 0 1209200 -127.19495 -127.19495 -0.011526135 -0.034724194 0.11308125 -0.11293547 -127.19495 0 1209300 -127.19495 -127.19495 -3.4639522e-05 0.0088456757 0.0077070602 -0.016656654 -127.19495 0 1209400 -127.19495 -127.19495 0.0026456513 0.0026972659 0.0024060698 0.0028336182 -127.19495 0 1209500 -127.19495 -127.19495 2.9635916e-06 -9.2884786e-06 -1.3795124e-05 3.1974377e-05 -127.19495 0 1209600 -127.19495 -127.19495 -5.3837707e-08 -3.5969049e-08 -1.3423918e-07 8.6951068e-09 -127.19495 0 1209700 -127.19495 -127.19495 -2.5762733e-09 1.4574695e-09 -9.4002591e-09 2.1396985e-10 -127.19495 0 1209723 -127.19495 -127.19495 2.5814566e-09 3.9210244e-09 2.2615611e-09 1.5617843e-09 -127.19495 0 Loop time of 2.47305 on 1 procs for 798 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 = -127.194895022 -127.194953097 -127.194953097 Force two-norm initial, final = 0.108132 1.31794e-11 Force max component initial, final = 0.105406 8.0985e-12 Final line search alpha, max atom move = 1 8.0985e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0749 | 2.0749 | 2.0749 | 0.0 | 83.90 Neigh | 0.036922 | 0.036922 | 0.036922 | 0.0 | 1.49 Comm | 0.095417 | 0.095417 | 0.095417 | 0.0 | 3.86 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.02 Modify | 0.017342 | 0.017342 | 0.017342 | 0.0 | 0.70 Other | | 0.248 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1209723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209723 -127.20947 -127.20947 -39.152396 12.430996 -3.3635584 -126.52463 -127.20947 0 1209800 -127.20983 -127.20983 3.0884819 0.38915613 6.7659655 2.1103241 -127.20983 0 1209900 -127.20984 -127.20984 0.04915452 0.1009899 -0.27351656 0.31999022 -127.20984 0 1210000 -127.20984 -127.20984 -0.014862766 -0.015964033 -0.068111911 0.039487645 -127.20984 0 1210100 -127.20984 -127.20984 -0.013750911 -0.020669459 -0.010045092 -0.010538181 -127.20984 0 1210200 -127.20984 -127.20984 1.7628967e-06 4.2203192e-05 1.3031978e-05 -4.994648e-05 -127.20984 0 1210300 -127.20984 -127.20984 4.5901032e-07 1.9768785e-06 -2.9257439e-07 -3.0727314e-07 -127.20984 0 1210392 -127.20984 -127.20984 1.0905583e-09 7.9589198e-10 1.6474153e-09 8.2836774e-10 -127.20984 0 Loop time of 2.02366 on 1 procs for 669 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 = -127.209472907 -127.209837614 -127.209837614 Force two-norm initial, final = 0.268629 6.5037e-12 Force max component initial, final = 0.261325 3.40223e-12 Final line search alpha, max atom move = 1 3.40223e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6076 | 1.6076 | 1.6076 | 0.0 | 79.44 Neigh | 0.1015 | 0.1015 | 0.1015 | 0.0 | 5.02 Comm | 0.03877 | 0.03877 | 0.03877 | 0.0 | 1.92 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.04 Other | | 0.2749 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51515 ave 51515 max 51515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51515 Ave neighs/atom = 444.095 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 : 1210392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210392 -127.23295 -127.23295 -61.764708 17.357685 -2.7128909 -199.93892 -127.23295 0 1210400 -127.23361 -127.23361 -106.61372 -112.85162 -97.000409 -109.98913 -127.23361 0 1210500 -127.23387 -127.23387 -0.65037633 -0.86241962 -0.85611726 -0.23259212 -127.23387 0 1210600 -127.23388 -127.23388 0.087720056 0.21621416 0.049478405 -0.0025323955 -127.23388 0 1210700 -127.23388 -127.23388 -0.0099765109 0.13568815 -0.1658492 0.00023152437 -127.23388 0 1210800 -127.23388 -127.23388 -0.0050573972 -0.0071582067 -0.0036161 -0.0043978849 -127.23388 0 1210900 -127.23388 -127.23388 -3.4973337e-05 0.00022899708 -0.0002652945 -6.862259e-05 -127.23388 0 1211000 -127.23388 -127.23388 -2.5887671e-06 -5.4259009e-06 1.9247157e-06 -4.2651161e-06 -127.23388 0 1211100 -127.23388 -127.23388 1.5666717e-09 -8.7615494e-08 6.2493042e-08 2.9822467e-08 -127.23388 0 1211200 -127.23388 -127.23388 -2.6293453e-08 -2.9755826e-08 -4.2084905e-08 -7.039627e-09 -127.23388 0 1211239 -127.23388 -127.23388 -1.6315796e-10 -1.6947174e-09 -3.4221214e-10 1.5474556e-09 -127.23388 0 Loop time of 1.77483 on 1 procs for 847 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 = -127.23295088 -127.233883101 -127.233883101 Force two-norm initial, final = 0.424026 5.98609e-12 Force max component initial, final = 0.412907 3.49917e-12 Final line search alpha, max atom move = 1 3.49917e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3726 | 1.3726 | 1.3726 | 0.0 | 77.33 Neigh | 0.14386 | 0.14386 | 0.14386 | 0.0 | 8.11 Comm | 0.071001 | 0.071001 | 0.071001 | 0.0 | 4.00 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.05 Other | | 0.1863 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51565 ave 51565 max 51565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51565 Ave neighs/atom = 444.526 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 : 1211239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211239 -127.26567 -127.26567 -85.292045 22.189511 -4.786479 -273.27917 -127.26567 0 1211300 -127.26738 -127.26738 17.697498 32.978152 -13.049636 33.163979 -127.26738 0 1211400 -127.26745 -127.26745 0.064622194 0.18578736 0.55614714 -0.54806792 -127.26745 0 1211500 -127.26745 -127.26745 0.042306753 0.046117215 0.064472038 0.016331007 -127.26745 0 1211600 -127.26745 -127.26745 0.030386636 0.039369477 0.035761609 0.016028824 -127.26745 0 1211670 -127.26745 -127.26745 0.00078276923 0.0027198786 -0.00031745174 -5.4119168e-05 -127.26745 0 Loop time of 0.919758 on 1 procs for 431 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 = -127.265674529 -127.267446919 -127.267446919 Force two-norm initial, final = 0.579283 5.78796e-06 Force max component initial, final = 0.564261 5.61438e-06 Final line search alpha, max atom move = 1 5.61438e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71483 | 0.71483 | 0.71483 | 0.0 | 77.72 Neigh | 0.091231 | 0.091231 | 0.091231 | 0.0 | 9.92 Comm | 0.028243 | 0.028243 | 0.028243 | 0.0 | 3.07 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.05 Other | | 0.08491 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51605 ave 51605 max 51605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51605 Ave neighs/atom = 444.871 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 : 1211670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211670 -127.30807 -127.30807 -107.3054 26.597862 -5.4458235 -343.06825 -127.30807 0 1211700 -127.31068 -127.31068 -0.83765192 -5.4598876 5.7823915 -2.8354597 -127.31068 0 1211800 -127.31095 -127.31095 0.2638198 1.8946592 -1.9035741 0.80037438 -127.31095 0 1211900 -127.31095 -127.31095 0.44298338 0.8672974 -0.33762839 0.79928113 -127.31095 0 1212000 -127.31095 -127.31095 0.022959909 0.060857591 -0.011023437 0.019045572 -127.31095 0 1212100 -127.31095 -127.31095 -0.0032827658 -0.0071958983 -0.0033630246 0.00071062537 -127.31095 0 1212136 -127.31095 -127.31095 -0.00070258208 -0.0026659912 0.0011789915 -0.0006207465 -127.31095 0 Loop time of 1.03385 on 1 procs for 466 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 = -127.308070772 -127.310948635 -127.310948635 Force two-norm initial, final = 0.727156 6.3744e-06 Force max component initial, final = 0.708177 5.50129e-06 Final line search alpha, max atom move = 1 5.50129e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80081 | 0.80081 | 0.80081 | 0.0 | 77.46 Neigh | 0.12783 | 0.12783 | 0.12783 | 0.0 | 12.36 Comm | 0.029003 | 0.029003 | 0.029003 | 0.0 | 2.81 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.05 Other | | 0.07563 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51605 ave 51605 max 51605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51605 Ave neighs/atom = 444.871 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212136 -127.36062 -127.36062 -130.29616 28.08007 -6.7146272 -412.25392 -127.36062 0 1212200 -127.36475 -127.36475 -0.43197092 -11.38212 8.9798724 1.1063347 -127.36475 0 1212300 -127.36486 -127.36486 0.03457109 -0.31257228 0.332168 0.084117549 -127.36486 0 1212400 -127.36486 -127.36486 0.31010747 -0.41403761 0.71691461 0.62744542 -127.36486 0 1212500 -127.36486 -127.36486 0.036273978 -0.40530221 0.39564701 0.11847713 -127.36486 0 1212600 -127.36486 -127.36486 0.011639638 -0.0086924798 -0.0090333936 0.052644787 -127.36486 0 1212700 -127.36486 -127.36486 0.014851066 0.031367948 -0.046249104 0.059434355 -127.36486 0 1212800 -127.36486 -127.36486 0.0030846429 0.011271479 -0.0029412922 0.00092374227 -127.36486 0 1212900 -127.36486 -127.36486 -0.002773034 -0.0041749269 -0.0064609492 0.0023167741 -127.36486 0 1213000 -127.36486 -127.36486 -1.6773189e-06 3.1895682e-06 -5.945134e-06 -2.2763909e-06 -127.36486 0 1213100 -127.36486 -127.36486 -9.8562192e-09 -1.0008297e-08 -1.0719808e-08 -8.8405529e-09 -127.36486 0 1213174 -127.36486 -127.36486 4.7404802e-10 7.9767595e-10 -1.3530287e-09 1.9774968e-09 -127.36486 0 Loop time of 3.20323 on 1 procs for 1038 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 = -127.360619998 -127.364860763 -127.364860763 Force two-norm initial, final = 0.873288 6.86881e-12 Force max component initial, final = 0.850714 4.08071e-12 Final line search alpha, max atom move = 1 4.08071e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6489 | 2.6489 | 2.6489 | 0.0 | 82.69 Neigh | 0.22266 | 0.22266 | 0.22266 | 0.0 | 6.95 Comm | 0.10939 | 0.10939 | 0.10939 | 0.0 | 3.41 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.01 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.04 Other | | 0.2208 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51682 ave 51682 max 51682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51682 Ave neighs/atom = 445.534 Neighbor list builds = 103 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213174 -127.42364 -127.42364 -153.84337 25.95601 -6.774406 -480.7117 -127.42364 0 1213200 -127.42882 -127.42882 17.915791 -13.181846 55.158564 11.770656 -127.42882 0 1213300 -127.42945 -127.42945 10.629078 2.2645609 28.622935 0.99973686 -127.42945 0 1213400 -127.4295 -127.4295 -0.22623291 0.529747 -0.46441589 -0.74402985 -127.4295 0 1213500 -127.4295 -127.4295 -0.087983319 -0.037195947 -0.25957643 0.032822422 -127.4295 0 1213600 -127.4295 -127.4295 0.035023851 0.0045551816 0.1312391 -0.030722733 -127.4295 0 1213700 -127.4295 -127.4295 0.010701389 0.038906226 -0.015864089 0.0090620308 -127.4295 0 1213800 -127.4295 -127.4295 0.0094025397 0.024431062 0.0067959245 -0.0030193673 -127.4295 0 1213900 -127.4295 -127.4295 0.00081937039 0.0023241104 0.0035485367 -0.0034145359 -127.4295 0 1214000 -127.4295 -127.4295 -1.4502769e-08 -3.9257962e-09 -4.689478e-09 -3.4893032e-08 -127.4295 0 1214100 -127.4295 -127.4295 -7.5242187e-09 -6.2639468e-09 5.7612713e-09 -2.206998e-08 -127.4295 0 1214149 -127.4295 -127.4295 -6.3549462e-09 3.7636361e-08 -4.7380345e-08 -9.320855e-09 -127.4295 0 Loop time of 3.10542 on 1 procs for 975 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 = -127.423636644 -127.429497933 -127.429497933 Force two-norm initial, final = 1.01728 1.26697e-10 Force max component initial, final = 0.991593 9.76945e-11 Final line search alpha, max atom move = 1 9.76945e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3715 | 2.3715 | 2.3715 | 0.0 | 76.37 Neigh | 0.29501 | 0.29501 | 0.29501 | 0.0 | 9.50 Comm | 0.10739 | 0.10739 | 0.10739 | 0.0 | 3.46 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.01 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.04 Other | | 0.3301 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 Neighbor list builds = 150 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214149 -127.49726 -127.49726 -175.34153 20.120169 -4.6579915 -541.48677 -127.49726 0 1214200 -127.50454 -127.50454 -7.6679717 6.5163437 -13.846623 -15.673635 -127.50454 0 1214300 -127.5049 -127.5049 -0.02693139 0.13779956 -0.0021305786 -0.21646315 -127.5049 0 1214400 -127.5049 -127.5049 -0.1512007 0.49216887 -1.0763883 0.13061731 -127.5049 0 1214500 -127.5049 -127.5049 0.11653946 0.091386463 0.07728302 0.18094889 -127.5049 0 1214600 -127.50491 -127.50491 -0.019017744 -0.012724523 -0.02673785 -0.01759086 -127.50491 0 1214700 -127.50491 -127.50491 -0.0065245373 -0.0082995179 -0.0024890784 -0.0087850156 -127.50491 0 1214800 -127.50491 -127.50491 -3.9523963e-05 -3.6847449e-06 -2.6927238e-05 -8.7959908e-05 -127.50491 0 1214900 -127.50491 -127.50491 -1.4224881e-06 3.9524406e-06 -6.6840798e-06 -1.5358252e-06 -127.50491 0 1214965 -127.50491 -127.50491 2.9106688e-09 -1.7120171e-08 1.1214811e-09 2.4730697e-08 -127.50491 0 Loop time of 1.99831 on 1 procs for 816 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 = -127.497261426 -127.504905207 -127.504905207 Force two-norm initial, final = 1.1451 6.45457e-11 Force max component initial, final = 1.11645 5.0991e-11 Final line search alpha, max atom move = 1 5.0991e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5151 | 1.5151 | 1.5151 | 0.0 | 75.82 Neigh | 0.17604 | 0.17604 | 0.17604 | 0.0 | 8.81 Comm | 0.10196 | 0.10196 | 0.10196 | 0.0 | 5.10 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.04 Other | | 0.2041 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51716 ave 51716 max 51716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51716 Ave neighs/atom = 445.828 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214965 -127.58109 -127.58109 -194.03085 14.136038 -2.7206941 -593.50788 -127.58109 0 1215000 -127.58931 -127.58931 -39.452698 -72.898681 2.4709904 -47.930404 -127.58931 0 1215100 -127.59037 -127.59037 -4.6427805 -9.3762875 -8.552336 4.000282 -127.59037 0 1215200 -127.59043 -127.59043 0.063825108 0.15292664 0.034446534 0.004102147 -127.59043 0 1215300 -127.59043 -127.59043 0.053962991 0.096922823 0.20346252 -0.13849637 -127.59043 0 1215400 -127.59043 -127.59043 -0.0062368331 0.14244825 0.026960746 -0.1881195 -127.59043 0 1215500 -127.59043 -127.59043 -0.0040248731 -0.0040683489 -0.00019071333 -0.0078155572 -127.59043 0 1215600 -127.59043 -127.59043 0.00039250377 -0.0259339 -0.00097297468 0.028084386 -127.59043 0 1215700 -127.59043 -127.59043 0.00031809434 0.00028997027 0.00032413067 0.00034018207 -127.59043 0 1215800 -127.59043 -127.59043 1.7171943e-06 2.8915834e-06 4.8055509e-07 1.7794446e-06 -127.59043 0 1215870 -127.59043 -127.59043 -1.7348605e-08 2.6825833e-08 -5.2150924e-08 -2.6720723e-08 -127.59043 0 Loop time of 2.68636 on 1 procs for 905 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 = -127.581086592 -127.590429994 -127.590429994 Force two-norm initial, final = 1.25464 1.34692e-10 Force max component initial, final = 1.22307 1.07416e-10 Final line search alpha, max atom move = 1 1.07416e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1706 | 2.1706 | 2.1706 | 0.0 | 80.80 Neigh | 0.19767 | 0.19767 | 0.19767 | 0.0 | 7.36 Comm | 0.094403 | 0.094403 | 0.094403 | 0.0 | 3.51 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.04 Other | | 0.2224 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 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 : 1215870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215870 -127.67326 -127.67326 -206.16194 1.2269166 4.9444406 -624.65719 -127.67326 0 1215900 -127.68292 -127.68292 4.6367527 -2.8986055 1.0991721 15.709692 -127.68292 0 1216000 -127.68386 -127.68386 -3.5431683 -4.3409493 -4.612926 -1.6756297 -127.68386 0 1216100 -127.68388 -127.68388 -0.57022332 -1.932115 -0.23574992 0.45719497 -127.68388 0 1216200 -127.68388 -127.68388 0.61310601 -1.5096187 1.4128836 1.9360532 -127.68388 0 1216300 -127.68388 -127.68388 0.22775208 0.32001527 0.25613453 0.10710643 -127.68388 0 1216400 -127.68388 -127.68388 0.22343018 0.29233091 0.14750946 0.23045016 -127.68388 0 1216500 -127.68388 -127.68388 0.033914116 0.0051196168 0.011607575 0.085015155 -127.68388 0 1216600 -127.68388 -127.68388 -0.0027183401 -0.018934566 -0.014807918 0.025587464 -127.68388 0 1216700 -127.68388 -127.68388 -0.0025631156 -0.0023282413 -0.030382434 0.025021329 -127.68388 0 1216800 -127.68388 -127.68388 0.00049100343 -0.0016964952 0.0099900308 -0.0068205253 -127.68388 0 1216900 -127.68388 -127.68388 -3.7774034e-05 0.00014119252 -0.00088624624 0.00063173162 -127.68388 0 1217000 -127.68388 -127.68388 -1.0472031e-07 -1.2941527e-07 -1.4183613e-07 -4.290953e-08 -127.68388 0 1217100 -127.68388 -127.68388 -4.8340074e-10 3.6263814e-09 2.4441437e-09 -7.5207273e-09 -127.68388 0 1217144 -127.68388 -127.68388 1.1495859e-09 2.5847563e-09 1.5033695e-09 -6.3936817e-10 -127.68388 0 Loop time of 3.87636 on 1 procs for 1274 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 = -127.673261427 -127.683881593 -127.683881593 Force two-norm initial, final = 1.3206 6.98856e-12 Force max component initial, final = 1.28653 5.31986e-12 Final line search alpha, max atom move = 1 5.31986e-12 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1181 | 3.1181 | 3.1181 | 0.0 | 80.44 Neigh | 0.24913 | 0.24913 | 0.24913 | 0.0 | 6.43 Comm | 0.19632 | 0.19632 | 0.19632 | 0.0 | 5.06 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.04 Other | | 0.311 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 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 : 1217144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217144 -127.76964 -127.76964 -213.33539 -20.668515 9.9440416 -629.28168 -127.76964 0 1217200 -127.78022 -127.78022 4.2594173 3.2233907 16.200077 -6.6452162 -127.78022 0 1217300 -127.7806 -127.7806 -5.2601082 -12.853239 -2.2119758 -0.71511018 -127.7806 0 1217400 -127.78061 -127.78061 -0.19791797 -0.27797007 -0.24242509 -0.073358746 -127.78061 0 1217500 -127.78061 -127.78061 0.11128218 0.094932597 0.12940458 0.10950936 -127.78061 0 1217600 -127.78061 -127.78061 -0.030953155 -0.034891559 -0.12932879 0.071360881 -127.78061 0 1217700 -127.78061 -127.78061 -0.0036089353 -0.019850547 0.0047775961 0.0042461449 -127.78061 0 1217800 -127.78061 -127.78061 -0.0045775974 -0.0016082946 -0.0053613929 -0.0067631045 -127.78061 0 1217900 -127.78061 -127.78061 3.1415778e-05 -0.00016053025 -0.00024811834 0.00050289592 -127.78061 0 1217915 -127.78061 -127.78061 -0.00020961313 -0.00021452992 -0.00036886408 -4.5445371e-05 -127.78061 0 Loop time of 1.81308 on 1 procs for 771 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 = -127.769636909 -127.780608956 -127.780608956 Force two-norm initial, final = 1.33141 8.97157e-07 Force max component initial, final = 1.29531 7.5887e-07 Final line search alpha, max atom move = 1 7.5887e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3587 | 1.3587 | 1.3587 | 0.0 | 74.94 Neigh | 0.24853 | 0.24853 | 0.24853 | 0.0 | 13.71 Comm | 0.060004 | 0.060004 | 0.060004 | 0.0 | 3.31 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.04 Other | | 0.1448 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51816 ave 51816 max 51816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51816 Ave neighs/atom = 446.69 Neighbor list builds = 133 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 : 1217915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217915 -127.86312 -127.86312 -205.4189 -48.483067 22.404692 -590.17832 -127.86312 0 1218000 -127.87272 -127.87272 -8.6331409 -19.609014 -1.4535153 -4.836893 -127.87272 0 1218100 -127.87284 -127.87284 -3.7932359 0.47991466 -5.1542231 -6.7053993 -127.87284 0 1218200 -127.87285 -127.87285 0.22616599 -0.74037938 1.1690568 0.24982052 -127.87285 0 1218300 -127.87285 -127.87285 -0.087279976 -0.087528845 0.018767265 -0.19307835 -127.87285 0 1218400 -127.87285 -127.87285 -0.05193058 -0.10745151 0.054123205 -0.10246344 -127.87285 0 1218500 -127.87285 -127.87285 -0.01514974 -0.021644252 -0.0036170058 -0.020187963 -127.87285 0 1218600 -127.87285 -127.87285 -0.026111657 -0.045578618 0.0049073666 -0.037663719 -127.87285 0 1218700 -127.87285 -127.87285 0.01897928 0.010669931 0.090156032 -0.043888124 -127.87285 0 1218794 -127.87285 -127.87285 -0.0019535314 -0.0037343322 -0.003088195 0.00096193315 -127.87285 0 Loop time of 2.75165 on 1 procs for 879 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 = -127.863123086 -127.872850962 -127.872850962 Force two-norm initial, final = 1.25284 2.11234e-05 Force max component initial, final = 1.21413 7.67762e-06 Final line search alpha, max atom move = 1 7.67762e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1403 | 2.1403 | 2.1403 | 0.0 | 77.78 Neigh | 0.26942 | 0.26942 | 0.26942 | 0.0 | 9.79 Comm | 0.095634 | 0.095634 | 0.095634 | 0.0 | 3.48 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.04 Other | | 0.245 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51855 ave 51855 max 51855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51855 Ave neighs/atom = 447.026 Neighbor list builds = 153 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218794 -127.94295 -127.94295 -171.33751 -75.432269 46.039102 -484.61938 -127.94295 0 1218800 -127.94736 -127.94736 -74.812859 -58.236007 -66.419814 -99.782756 -127.94736 0 1218900 -127.94944 -127.94944 -29.815573 -31.307994 7.4534689 -65.592194 -127.94944 0 1219000 -127.94953 -127.94953 -0.57700163 -1.2979263 -0.71946254 0.28638393 -127.94953 0 1219100 -127.94953 -127.94953 0.52773556 2.6140289 -1.7171604 0.68633813 -127.94953 0 1219200 -127.94953 -127.94953 -0.016374475 -0.021717646 -0.016492301 -0.010913477 -127.94953 0 1219300 -127.94953 -127.94953 -0.00031040642 -0.00092275543 -0.0026500458 0.002641582 -127.94953 0 1219400 -127.94953 -127.94953 -3.2126453e-05 -4.694569e-05 -3.438078e-05 -1.5052888e-05 -127.94953 0 1219500 -127.94953 -127.94953 -1.0531449e-08 -3.1873484e-08 -1.753293e-08 1.7812066e-08 -127.94953 0 1219600 -127.94953 -127.94953 7.6983402e-09 -6.9557409e-09 5.0182899e-08 -2.0132137e-08 -127.94953 0 1219666 -127.94953 -127.94953 -3.2185729e-09 -2.8712168e-09 -1.1499758e-09 -5.6345259e-09 -127.94953 0 Loop time of 2.83074 on 1 procs for 872 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 = -127.942953293 -127.949528406 -127.949528406 Force two-norm initial, final = 1.04133 2.16038e-11 Force max component initial, final = 0.996453 1.15866e-11 Final line search alpha, max atom move = 1 1.15866e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0741 | 2.0741 | 2.0741 | 0.0 | 73.27 Neigh | 0.40637 | 0.40637 | 0.40637 | 0.0 | 14.36 Comm | 0.13209 | 0.13209 | 0.13209 | 0.0 | 4.67 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.03 Other | | 0.2169 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51871 ave 51871 max 51871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51871 Ave neighs/atom = 447.164 Neighbor list builds = 172 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219666 -127.99617 -127.99617 -113.50483 -101.13514 74.610587 -313.98994 -127.99617 0 1219700 -127.9987 -127.9987 -3.7779703 -4.1308468 -1.6067572 -5.5963069 -127.9987 0 1219800 -127.9989 -127.9989 4.0875356 0.15402568 4.7871498 7.3214314 -127.9989 0 1219900 -127.9989 -127.9989 -0.68266234 -1.6742495 0.37311394 -0.74685146 -127.9989 0 1220000 -127.9989 -127.9989 -0.274383 -0.90173282 -0.82091558 0.8994994 -127.9989 0 1220100 -127.99891 -127.99891 -0.0083610178 0.028750348 0.031856326 -0.085689728 -127.99891 0 1220200 -127.99891 -127.99891 0.0035092636 0.018682686 -0.054231518 0.046076622 -127.99891 0 1220300 -127.99891 -127.99891 0.0018690495 0.0025574643 0.00098685256 0.0020628315 -127.99891 0 1220400 -127.99891 -127.99891 2.0095877e-05 0.00014739241 -2.9401312e-05 -5.770347e-05 -127.99891 0 1220441 -127.99891 -127.99891 1.3687686e-08 1.2942423e-08 1.175277e-08 1.6367864e-08 -127.99891 0 Loop time of 2.49658 on 1 procs for 775 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 = -127.996173918 -127.998905756 -127.998905756 Force two-norm initial, final = 0.713003 1.67065e-10 Force max component initial, final = 0.645348 4.32943e-11 Final line search alpha, max atom move = 1 4.32943e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9031 | 1.9031 | 1.9031 | 0.0 | 76.23 Neigh | 0.26608 | 0.26608 | 0.26608 | 0.0 | 10.66 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 4.30 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.03 Other | | 0.2188 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220441 -128.01406 -128.01406 -37.909533 -121.47884 105.51498 -97.764738 -128.01406 0 1220500 -128.01434 -128.01434 0.787365 1.0049867 0.57262897 0.78447927 -128.01434 0 1220600 -128.01435 -128.01435 0.32389338 -0.5019505 1.084882 0.38874864 -128.01435 0 1220700 -128.01435 -128.01435 -0.087417508 0.23463097 -0.15537355 -0.34150994 -128.01435 0 1220800 -128.01435 -128.01435 -0.0047301614 0.0056880613 -0.0080563306 -0.011822215 -128.01435 0 1220900 -128.01435 -128.01435 0.00034411711 0.00044352475 0.00055855184 3.0274739e-05 -128.01435 0 1220993 -128.01435 -128.01435 -1.7900681e-06 -5.678611e-05 -3.1821338e-06 5.4598039e-05 -128.01435 0 Loop time of 1.30004 on 1 procs for 552 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 = -128.014059738 -128.01435236 -128.01435236 Force two-norm initial, final = 0.390075 1.66729e-07 Force max component initial, final = 0.249613 1.16693e-07 Final line search alpha, max atom move = 1 1.16693e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 79.23 Neigh | 0.076987 | 0.076987 | 0.076987 | 0.0 | 5.92 Comm | 0.046563 | 0.046563 | 0.046563 | 0.0 | 3.58 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.05 Other | | 0.1458 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 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 : 1220993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220993 -127.99775 -127.99775 36.618085 -128.76453 127.1494 111.46939 -127.99775 0 1221000 -127.99803 -127.99803 -10.530249 -15.916624 -7.8226904 -7.8514328 -127.99803 0 1221100 -127.99813 -127.99813 -0.88943396 -3.0560981 1.7696512 -1.381855 -127.99813 0 1221200 -127.99813 -127.99813 0.31253349 0.38702028 0.017691022 0.53288917 -127.99813 0 1221300 -127.99813 -127.99813 -0.68463492 0.035692006 -1.1704031 -0.91919363 -127.99813 0 1221400 -127.99813 -127.99813 -0.0046305377 0.041589067 -0.0058539067 -0.049626774 -127.99813 0 1221500 -127.99813 -127.99813 -0.00028093444 -0.00019533352 8.9960683e-05 -0.00073743047 -127.99813 0 1221600 -127.99813 -127.99813 -8.1056579e-06 -1.744537e-05 1.3432741e-06 -8.2148781e-06 -127.99813 0 1221700 -127.99813 -127.99813 -3.1104294e-08 -1.1239628e-06 1.2361186e-06 -2.0546868e-07 -127.99813 0 1221800 -127.99813 -127.99813 -1.7797839e-08 -2.2288992e-08 -1.1442711e-08 -1.9661815e-08 -127.99813 0 1221874 -127.99813 -127.99813 9.5876491e-10 -4.5775391e-10 8.6407285e-10 2.4699758e-09 -127.99813 0 Loop time of 2.56941 on 1 procs for 881 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 = -127.997747696 -127.99812999 -127.99812999 Force two-norm initial, final = 0.440579 7.0414e-12 Force max component initial, final = 0.264562 5.07468e-12 Final line search alpha, max atom move = 1 5.07468e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1238 | 2.1238 | 2.1238 | 0.0 | 82.66 Neigh | 0.092769 | 0.092769 | 0.092769 | 0.0 | 3.61 Comm | 0.090057 | 0.090057 | 0.090057 | 0.0 | 3.50 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.04 Other | | 0.2616 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 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 : 1221874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221874 -127.95756 -127.95756 95.915069 -122.06774 135.22322 274.58972 -127.95756 0 1221900 -127.95921 -127.95921 -29.391397 -69.385298 -21.529858 2.7409663 -127.95921 0 1222000 -127.95942 -127.95942 8.9847654 -4.4150343 16.032598 15.336733 -127.95942 0 1222100 -127.95943 -127.95943 -0.33688486 0.71791126 -0.018357768 -1.7102081 -127.95943 0 1222200 -127.95943 -127.95943 -0.14950072 -0.31460857 0.030039067 -0.16393264 -127.95943 0 1222300 -127.95943 -127.95943 -0.011854734 -0.010468837 0.033163561 -0.058258925 -127.95943 0 1222400 -127.95943 -127.95943 -0.00043282084 -0.0014244333 2.0626573e-05 0.0001053442 -127.95943 0 1222500 -127.95943 -127.95943 -9.5780724e-06 -3.9974363e-05 1.5381287e-06 9.7020167e-06 -127.95943 0 1222600 -127.95943 -127.95943 -1.0344441e-07 -1.6724829e-07 2.1604484e-07 -3.5912979e-07 -127.95943 0 1222615 -127.95943 -127.95943 1.5462963e-07 3.3774515e-07 -6.4051705e-08 1.9019545e-07 -127.95943 0 Loop time of 2.0512 on 1 procs for 741 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 = -127.957556783 -127.959433217 -127.959433217 Force two-norm initial, final = 0.691344 1.14063e-09 Force max component initial, final = 0.564219 6.94275e-10 Final line search alpha, max atom move = 1 6.94275e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5524 | 1.5524 | 1.5524 | 0.0 | 75.68 Neigh | 0.14454 | 0.14454 | 0.14454 | 0.0 | 7.05 Comm | 0.12826 | 0.12826 | 0.12826 | 0.0 | 6.25 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.04 Other | | 0.225 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222615 -127.90647 -127.90647 128.89552 -108.01447 129.88081 364.82023 -127.90647 0 1222700 -127.90952 -127.90952 1.5275752 1.4002287 1.6121103 1.5703865 -127.90952 0 1222800 -127.90957 -127.90957 0.056715026 1.8534357 -1.0468988 -0.63639182 -127.90957 0 1222900 -127.90957 -127.90957 -0.004961777 0.02015136 0.059985978 -0.09502267 -127.90957 0 1223000 -127.90957 -127.90957 -0.029794885 -0.0035868623 -0.04736498 -0.038432814 -127.90957 0 1223100 -127.90957 -127.90957 -0.00061846904 0.0014171829 -0.004568511 0.0012959209 -127.90957 0 1223200 -127.90957 -127.90957 1.4972322e-05 5.0258216e-05 -0.00014854634 0.00014320509 -127.90957 0 1223300 -127.90957 -127.90957 7.3180353e-05 -0.00010739754 0.00012800478 0.00019893381 -127.90957 0 1223400 -127.90957 -127.90957 3.0725253e-08 7.1838524e-08 2.7066746e-09 1.763056e-08 -127.90957 0 1223500 -127.90957 -127.90957 -9.6434146e-10 -2.4985361e-09 -5.2980662e-09 4.9035779e-09 -127.90957 0 1223511 -127.90957 -127.90957 -1.9718667e-10 -6.080509e-10 1.3611558e-09 -1.3446649e-09 -127.90957 0 Loop time of 2.49613 on 1 procs for 896 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 = -127.906469711 -127.909572182 -127.909572182 Force two-norm initial, final = 0.846082 4.44293e-12 Force max component initial, final = 0.749769 2.79783e-12 Final line search alpha, max atom move = 1 2.79783e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9933 | 1.9933 | 1.9933 | 0.0 | 79.85 Neigh | 0.12381 | 0.12381 | 0.12381 | 0.0 | 4.96 Comm | 0.095969 | 0.095969 | 0.095969 | 0.0 | 3.84 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.013123 | 0.013123 | 0.013123 | 0.0 | 0.53 Other | | 0.2697 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 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 : 1223511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223511 -127.85436 -127.85436 135.34858 -92.366424 117.26294 381.14924 -127.85436 0 1223600 -127.85769 -127.85769 4.5254074 -9.7469372 14.215087 9.1080724 -127.85769 0 1223700 -127.85773 -127.85773 -0.36535905 -0.99743491 0.2497328 -0.34837503 -127.85773 0 1223800 -127.85773 -127.85773 0.3948107 0.022006564 0.57158943 0.59083611 -127.85773 0 1223900 -127.85773 -127.85773 0.080447356 0.16454303 0.14316858 -0.066369545 -127.85773 0 1224000 -127.85773 -127.85773 -0.0094164256 -0.02244716 0.00035213013 -0.0061542472 -127.85773 0 1224100 -127.85773 -127.85773 -0.0022633093 0.0040558685 -0.0050967386 -0.0057490578 -127.85773 0 1224200 -127.85773 -127.85773 -0.0011388108 -0.0032973933 0.00024563639 -0.00036467555 -127.85773 0 1224300 -127.85773 -127.85773 -2.7313658e-06 7.543192e-07 -6.6603891e-06 -2.2880275e-06 -127.85773 0 1224400 -127.85773 -127.85773 2.6529787e-09 4.0936965e-09 1.0953133e-09 2.7699263e-09 -127.85773 0 1224487 -127.85773 -127.85773 -2.7924936e-09 -2.8975625e-09 -1.6303629e-09 -3.8495553e-09 -127.85773 0 Loop time of 2.8569 on 1 procs for 976 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 = -127.854361166 -127.85772744 -127.85772744 Force two-norm initial, final = 0.862732 1.06484e-11 Force max component initial, final = 0.783535 7.91317e-12 Final line search alpha, max atom move = 1 7.91317e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3054 | 2.3054 | 2.3054 | 0.0 | 80.70 Neigh | 0.18066 | 0.18066 | 0.18066 | 0.0 | 6.32 Comm | 0.10021 | 0.10021 | 0.10021 | 0.0 | 3.51 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.04 Other | | 0.2694 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224487 -127.80713 -127.80713 124.54343 -76.565269 98.459865 351.7357 -127.80713 0 1224500 -127.80943 -127.80943 -10.084944 -7.2312442 -7.3048813 -15.718706 -127.80943 0 1224600 -127.80996 -127.80996 -8.415573 -15.933727 5.3314209 -14.644413 -127.80996 0 1224700 -127.80998 -127.80998 0.83252406 1.349068 0.43197059 0.7165336 -127.80998 0 1224800 -127.80998 -127.80998 0.19966873 0.023881302 0.64254586 -0.067420967 -127.80998 0 1224900 -127.80998 -127.80998 0.00383388 -0.011716596 0.014942686 0.0082755492 -127.80998 0 1225000 -127.80998 -127.80998 0.0017340755 0.011193246 0.0061486039 -0.012139624 -127.80998 0 1225100 -127.80998 -127.80998 -0.0038890035 0.042027601 0.01544527 -0.069139881 -127.80998 0 1225200 -127.80998 -127.80998 -0.0095399129 -0.0051376908 -0.014944164 -0.0085378833 -127.80998 0 1225300 -127.80998 -127.80998 6.0869511e-05 0.00030824365 0.00027929767 -0.00040493279 -127.80998 0 1225400 -127.80998 -127.80998 0.00026517559 0.00015475026 0.00034933871 0.00029143779 -127.80998 0 1225500 -127.80998 -127.80998 -7.0863625e-07 -5.5571214e-07 -2.174317e-06 6.0412035e-07 -127.80998 0 1225600 -127.80998 -127.80998 -2.4278382e-08 -2.0590054e-08 -2.5673752e-08 -2.6571339e-08 -127.80998 0 1225700 -127.80998 -127.80998 -3.0746187e-09 -3.1747229e-09 -2.6202615e-09 -3.4288716e-09 -127.80998 0 1225781 -127.80998 -127.80998 1.1372477e-09 4.0929753e-12 1.3825004e-09 2.0251496e-09 -127.80998 0 Loop time of 3.69837 on 1 procs for 1294 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 = -127.807127122 -127.809977273 -127.809977273 Force two-norm initial, final = 0.787121 5.55829e-12 Force max component initial, final = 0.723278 4.16417e-12 Final line search alpha, max atom move = 1 4.16417e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9963 | 2.9963 | 2.9963 | 0.0 | 81.02 Neigh | 0.1296 | 0.1296 | 0.1296 | 0.0 | 3.50 Comm | 0.18896 | 0.18896 | 0.18896 | 0.0 | 5.11 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.04 Other | | 0.3818 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51786 ave 51786 max 51786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51786 Ave neighs/atom = 446.431 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 : 1225781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225781 -127.7678 -127.7678 104.36509 -60.665076 77.4126 296.34776 -127.7678 0 1225800 -127.76953 -127.76953 0.17150113 -1.7641778 -5.2113504 7.4900316 -127.76953 0 1225900 -127.76982 -127.76982 1.7542812 -3.0336707 8.8418523 -0.54533811 -127.76982 0 1226000 -127.76982 -127.76982 0.070292038 0.073425496 0.068369231 0.069081387 -127.76982 0 1226100 -127.76982 -127.76982 -0.028397537 0.025644596 -0.20129791 0.090460702 -127.76982 0 1226200 -127.76982 -127.76982 0.065770591 -0.044643522 0.07693897 0.16501633 -127.76982 0 1226300 -127.76982 -127.76982 0.003348562 -0.0018914453 0.010535572 0.0014015594 -127.76982 0 1226400 -127.76982 -127.76982 -5.5619079e-05 -0.0024684894 0.0031683499 -0.00086671775 -127.76982 0 1226500 -127.76982 -127.76982 -0.0031458554 -0.0030497323 -0.0030379577 -0.0033498763 -127.76982 0 1226600 -127.76982 -127.76982 -4.5257288e-06 -0.00010010657 3.9298977e-05 4.7230409e-05 -127.76982 0 1226700 -127.76982 -127.76982 -1.4770171e-06 -1.0335646e-06 -1.8439983e-06 -1.5534883e-06 -127.76982 0 1226800 -127.76982 -127.76982 -8.554579e-09 1.6431202e-08 -2.7687293e-08 -1.4407646e-08 -127.76982 0 1226833 -127.76982 -127.76982 -4.2511288e-09 1.6010811e-08 -9.8671343e-09 -1.8897063e-08 -127.76982 0 Loop time of 2.99659 on 1 procs for 1052 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 = -127.767799864 -127.769824894 -127.769824894 Force two-norm initial, final = 0.658709 5.55373e-11 Force max component initial, final = 0.609547 3.88676e-11 Final line search alpha, max atom move = 1 3.88676e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4417 | 2.4417 | 2.4417 | 0.0 | 81.48 Neigh | 0.18428 | 0.18428 | 0.18428 | 0.0 | 6.15 Comm | 0.13858 | 0.13858 | 0.13858 | 0.0 | 4.62 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.04 Other | | 0.2306 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 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 : 1226833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226833 -127.73811 -127.73811 81.253633 -40.786539 57.822289 226.72515 -127.73811 0 1226900 -127.73926 -127.73926 0.89455963 -13.414936 -0.53256176 16.631177 -127.73926 0 1227000 -127.73929 -127.73929 0.36300553 0.43060205 2.2279822 -1.5695677 -127.73929 0 1227100 -127.7393 -127.7393 0.20971461 -0.25972369 0.73647405 0.15239347 -127.7393 0 1227200 -127.7393 -127.7393 -0.28201133 -0.37459958 0.065641344 -0.53707576 -127.7393 0 1227300 -127.7393 -127.7393 0.025249468 0.026690761 0.021301846 0.027755796 -127.7393 0 1227400 -127.7393 -127.7393 0.00086406323 0.023054385 0.013414162 -0.033876358 -127.7393 0 1227500 -127.7393 -127.7393 -0.00022373452 0.00063531733 0.0039310213 -0.0052375422 -127.7393 0 1227503 -127.7393 -127.7393 -3.563645e-05 0.0006420559 -0.00039485372 -0.00035411153 -127.7393 0 Loop time of 2.04722 on 1 procs for 670 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 = -127.738111317 -127.739295364 -127.739295364 Force two-norm initial, final = 0.501062 5.30858e-06 Force max component initial, final = 0.466452 1.35289e-06 Final line search alpha, max atom move = 1 1.35289e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5401 | 1.5401 | 1.5401 | 0.0 | 75.23 Neigh | 0.16365 | 0.16365 | 0.16365 | 0.0 | 7.99 Comm | 0.11858 | 0.11858 | 0.11858 | 0.0 | 5.79 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.04 Other | | 0.2239 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51758 ave 51758 max 51758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51758 Ave neighs/atom = 446.19 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227503 -127.71876 -127.71876 50.208902 -31.249422 35.258901 146.61723 -127.71876 0 1227600 -127.71926 -127.71926 3.9684393 0.5028983 5.3587595 6.0436601 -127.71926 0 1227700 -127.71927 -127.71927 -1.2456999 -1.5037589 -0.065066642 -2.168274 -127.71927 0 1227800 -127.71927 -127.71927 -0.019719222 -0.020403663 -0.025827786 -0.012926218 -127.71927 0 1227900 -127.71927 -127.71927 -0.11837721 -0.096553644 -0.21064031 -0.047937676 -127.71927 0 1228000 -127.71927 -127.71927 0.00047498733 0.0003399303 0.00087211456 0.00021291711 -127.71927 0 1228100 -127.71927 -127.71927 2.9699278e-05 0.00010416219 0.00019178565 -0.00020685001 -127.71927 0 1228200 -127.71927 -127.71927 -9.7645538e-07 2.0390973e-07 7.7455883e-06 -1.0878864e-05 -127.71927 0 1228300 -127.71927 -127.71927 1.389888e-08 5.934132e-09 1.7812281e-08 1.7950228e-08 -127.71927 0 1228339 -127.71927 -127.71927 1.0542195e-09 -2.1595632e-09 1.0136928e-09 4.3085289e-09 -127.71927 0 Loop time of 2.10401 on 1 procs for 836 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 = -127.718760874 -127.719266499 -127.719266499 Force two-norm initial, final = 0.324954 1.03158e-11 Force max component initial, final = 0.301698 8.86564e-12 Final line search alpha, max atom move = 1 8.86564e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7147 | 1.7147 | 1.7147 | 0.0 | 81.49 Neigh | 0.062871 | 0.062871 | 0.062871 | 0.0 | 2.99 Comm | 0.087285 | 0.087285 | 0.087285 | 0.0 | 4.15 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.017504 | 0.017504 | 0.017504 | 0.0 | 0.83 Other | | 0.2214 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51774 ave 51774 max 51774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51774 Ave neighs/atom = 446.328 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 : 1228339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228339 -127.71011 -127.71011 23.865519 -11.717248 16.071038 67.242766 -127.71011 0 1228400 -127.71022 -127.71022 0.098856705 0.20902283 -0.59876877 0.68631605 -127.71022 0 1228500 -127.71022 -127.71022 0.028733838 -0.021507386 0.025310348 0.082398552 -127.71022 0 1228600 -127.71022 -127.71022 0.045504824 0.058084358 0.058420768 0.020009347 -127.71022 0 1228700 -127.71022 -127.71022 0.06792668 0.094286926 -0.020796276 0.13028939 -127.71022 0 1228800 -127.71022 -127.71022 0.0010610021 0.00085081831 0.001694128 0.00063805991 -127.71022 0 1228900 -127.71022 -127.71022 -7.8831967e-05 -3.480714e-05 -0.00012405993 -7.7628832e-05 -127.71022 0 1229000 -127.71022 -127.71022 1.3585898e-07 -1.389719e-07 1.171564e-06 -6.2501515e-07 -127.71022 0 1229100 -127.71022 -127.71022 -3.2259762e-09 -1.3061116e-10 -7.8780024e-09 -1.669315e-09 -127.71022 0 1229156 -127.71022 -127.71022 -1.6857567e-09 -4.444503e-09 -1.3614918e-09 7.4872464e-10 -127.71022 0 Loop time of 2.32383 on 1 procs for 817 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 = -127.710113325 -127.710220002 -127.710220002 Force two-norm initial, final = 0.147956 1.11007e-11 Force max component initial, final = 0.138383 9.14723e-12 Final line search alpha, max atom move = 1 9.14723e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9295 | 1.9295 | 1.9295 | 0.0 | 83.03 Neigh | 0.059397 | 0.059397 | 0.059397 | 0.0 | 2.56 Comm | 0.097275 | 0.097275 | 0.097275 | 0.0 | 4.19 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.04 Other | | 0.2365 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51836 ave 51836 max 51836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51836 Ave neighs/atom = 446.862 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 : 1229156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229156 -127.71218 -127.71218 -4.7409363 2.522414 -3.1214085 -13.623814 -127.71218 0 1229200 -127.71219 -127.71219 0.45206582 1.9080178 -0.52020984 -0.031610483 -127.71219 0 1229300 -127.71219 -127.71219 -0.20071957 -0.067817656 -0.25019415 -0.2841469 -127.71219 0 1229400 -127.71219 -127.71219 0.011002781 -0.0017213963 -0.0043474746 0.039077215 -127.71219 0 1229500 -127.71219 -127.71219 -0.0004403046 -9.4121818e-05 0.0013501284 -0.0025769204 -127.71219 0 1229600 -127.71219 -127.71219 -3.5093827e-05 -1.7520182e-05 -5.2654417e-05 -3.5106883e-05 -127.71219 0 1229631 -127.71219 -127.71219 6.4053664e-07 6.1271248e-07 6.1210762e-07 6.9678983e-07 -127.71219 0 Loop time of 1.34469 on 1 procs for 475 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 = -127.712184174 -127.7121885 -127.7121885 Force two-norm initial, final = 0.029936 2.33146e-09 Force max component initial, final = 0.0280389 1.43405e-09 Final line search alpha, max atom move = 1 1.43405e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1566 | 1.1566 | 1.1566 | 0.0 | 86.01 Neigh | 0.0085905 | 0.0085905 | 0.0085905 | 0.0 | 0.64 Comm | 0.051447 | 0.051447 | 0.051447 | 0.0 | 3.83 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.04 Other | | 0.1275 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 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 : 1229631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229631 -127.72503 -127.72503 -32.143531 17.631564 -20.871162 -93.190994 -127.72503 0 1229700 -127.72523 -127.72523 2.6158076 6.137526 0.80228143 0.90761552 -127.72523 0 1229800 -127.72524 -127.72524 0.010115265 -0.29652396 -0.56916385 0.89603361 -127.72524 0 1229900 -127.72524 -127.72524 -0.16163567 0.41325105 -0.13050329 -0.76765478 -127.72524 0 1230000 -127.72524 -127.72524 -0.10821727 -0.10952274 -0.029459273 -0.18566979 -127.72524 0 1230100 -127.72524 -127.72524 0.01118599 0.012146515 0.0097016863 0.011709768 -127.72524 0 1230200 -127.72524 -127.72524 6.9640844e-07 -7.6814689e-08 1.6125733e-06 5.5346668e-07 -127.72524 0 1230300 -127.72524 -127.72524 -3.4072453e-08 -7.9790338e-08 -2.5534034e-08 3.1070138e-09 -127.72524 0 1230400 -127.72524 -127.72524 -1.8265118e-08 -9.8289567e-09 -2.9612423e-08 -1.5353975e-08 -127.72524 0 1230500 -127.72524 -127.72524 2.1983678e-09 4.9156161e-10 2.5208896e-09 3.5826522e-09 -127.72524 0 1230512 -127.72524 -127.72524 1.0003853e-09 2.1134748e-09 9.563305e-10 -6.8649301e-11 -127.72524 0 Loop time of 2.05145 on 1 procs for 881 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 = -127.725034776 -127.725241076 -127.725241076 Force two-norm initial, final = 0.204737 5.02091e-12 Force max component initial, final = 0.191792 4.34925e-12 Final line search alpha, max atom move = 1 4.34925e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6776 | 1.6776 | 1.6776 | 0.0 | 81.77 Neigh | 0.11713 | 0.11713 | 0.11713 | 0.0 | 5.71 Comm | 0.059592 | 0.059592 | 0.059592 | 0.0 | 2.90 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.05 Other | | 0.1959 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 Neighbor list builds = 64 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230512 -127.74852 -127.74852 -57.682271 33.286446 -40.648131 -165.68513 -127.74852 0 1230600 -127.74919 -127.74919 -0.48889909 -0.4372738 -0.56667312 -0.46275036 -127.74919 0 1230700 -127.7492 -127.7492 0.086386138 0.35257516 0.085599143 -0.17901589 -127.7492 0 1230800 -127.7492 -127.7492 0.081379453 -0.033671878 0.19827881 0.079531428 -127.7492 0 1230900 -127.7492 -127.7492 -0.22724755 0.054125229 -0.29245365 -0.44341423 -127.7492 0 1231000 -127.7492 -127.7492 0.00065320461 0.0021847387 0.0019037494 -0.0021288742 -127.7492 0 1231100 -127.7492 -127.7492 0.00021228509 0.0043980213 -0.0028779002 -0.00088326581 -127.7492 0 1231200 -127.7492 -127.7492 2.218684e-07 5.9446545e-05 -5.2846898e-05 -5.9340414e-06 -127.7492 0 1231239 -127.7492 -127.7492 -0.00013859252 -0.00012750333 -0.00014618651 -0.00014208772 -127.7492 0 Loop time of 2.14378 on 1 procs for 727 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 = -127.748519039 -127.749200736 -127.749200736 Force two-norm initial, final = 0.366628 4.96428e-07 Force max component initial, final = 0.340963 3.008e-07 Final line search alpha, max atom move = 1 3.008e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6201 | 1.6201 | 1.6201 | 0.0 | 75.57 Neigh | 0.16432 | 0.16432 | 0.16432 | 0.0 | 7.67 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 4.68 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.04 Other | | 0.2581 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231239 -127.78204 -127.78204 -81.85224 45.415652 -58.078432 -232.89394 -127.78204 0 1231300 -127.78334 -127.78334 0.18969065 5.2725248 1.3698411 -6.0732939 -127.78334 0 1231400 -127.78341 -127.78341 -0.19918541 -0.47408468 0.15032573 -0.27379728 -127.78341 0 1231500 -127.78341 -127.78341 -0.0029346681 -0.012050217 0.011088346 -0.0078421329 -127.78341 0 1231600 -127.78341 -127.78341 -0.0016722308 0.013640025 -0.0059025754 -0.012754142 -127.78341 0 1231700 -127.78341 -127.78341 -0.0066928043 -0.011512947 -0.0079518158 -0.00061365009 -127.78341 0 1231769 -127.78341 -127.78341 5.2392049e-05 4.1586297e-06 0.00011510306 3.791446e-05 -127.78341 0 Loop time of 1.59317 on 1 procs for 530 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.782038 -127.783414128 -127.783414128 Force two-norm initial, final = 0.515324 3.16274e-07 Force max component initial, final = 0.479205 2.36796e-07 Final line search alpha, max atom move = 1 2.36796e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.225 | 1.225 | 1.225 | 0.0 | 76.89 Neigh | 0.14785 | 0.14785 | 0.14785 | 0.0 | 9.28 Comm | 0.071077 | 0.071077 | 0.071077 | 0.0 | 4.46 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.03 Other | | 0.1485 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 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 : 1231769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231769 -127.82446 -127.82446 -101.76004 59.65587 -75.765137 -289.17084 -127.82446 0 1231800 -127.82646 -127.82646 -6.494909 5.1062252 -10.846164 -13.744789 -127.82646 0 1231900 -127.82663 -127.82663 -2.683403 -1.4362393 -2.8175391 -3.7964304 -127.82663 0 1232000 -127.82664 -127.82664 -0.26743951 -0.10806069 -0.43954063 -0.25471721 -127.82664 0 1232100 -127.82664 -127.82664 -0.0091914483 -0.090693862 0.037675619 0.025443898 -127.82664 0 1232200 -127.82664 -127.82664 0.13352078 0.024958694 0.23882044 0.13678321 -127.82664 0 1232300 -127.82664 -127.82664 -0.013059514 -0.020111812 -0.004057678 -0.015009052 -127.82664 0 1232400 -127.82664 -127.82664 -0.059244788 -0.10409131 -0.01387383 -0.059769227 -127.82664 0 1232500 -127.82664 -127.82664 0.015972027 0.005869475 0.0025807814 0.039465825 -127.82664 0 1232600 -127.82664 -127.82664 6.6708403e-05 0.00054065048 -0.0015921721 0.0012516468 -127.82664 0 1232700 -127.82664 -127.82664 7.4092615e-05 -0.00026840425 0.00034247484 0.00014820725 -127.82664 0 1232800 -127.82664 -127.82664 5.474568e-06 6.4233367e-06 5.5032459e-06 4.4971213e-06 -127.82664 0 1232900 -127.82664 -127.82664 1.4923975e-08 -1.7059507e-07 3.3442341e-08 1.8192466e-07 -127.82664 0 1232983 -127.82664 -127.82664 -3.3882608e-09 -3.6878124e-09 -5.3166897e-09 -1.1602804e-09 -127.82664 0 Loop time of 3.66624 on 1 procs for 1214 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 = -127.824462112 -127.826636467 -127.826636467 Force two-norm initial, final = 0.64295 2.03745e-11 Force max component initial, final = 0.594882 1.09352e-11 Final line search alpha, max atom move = 1 1.09352e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9965 | 2.9965 | 2.9965 | 0.0 | 81.73 Neigh | 0.28361 | 0.28361 | 0.28361 | 0.0 | 7.74 Comm | 0.081286 | 0.081286 | 0.081286 | 0.0 | 2.22 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.01 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.04 Other | | 0.3032 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 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 : 1232983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232983 -127.8737 -127.8737 -116.13349 72.810299 -92.997733 -328.21303 -127.8737 0 1233000 -127.87606 -127.87606 39.608394 21.921054 11.505099 85.399027 -127.87606 0 1233100 -127.87652 -127.87652 -2.2469703 -1.476747 -3.1391558 -2.1250081 -127.87652 0 1233200 -127.87656 -127.87656 0.18435443 -0.20330712 0.64688812 0.10948228 -127.87656 0 1233300 -127.87656 -127.87656 -0.0037725187 -0.068602261 0.13144786 -0.074163153 -127.87656 0 1233400 -127.87656 -127.87656 -0.22714173 -0.051640542 -0.33157437 -0.29821028 -127.87656 0 1233500 -127.87656 -127.87656 -0.0088843641 0.0040685508 -0.02610054 -0.0046211034 -127.87656 0 1233600 -127.87656 -127.87656 -0.0038802371 -0.0065100079 0.0013392142 -0.0064699177 -127.87656 0 1233700 -127.87656 -127.87656 -0.00094786185 -0.0033965755 0.00021051926 0.00034247065 -127.87656 0 1233800 -127.87656 -127.87656 -1.3771365e-06 -3.0566536e-07 -2.8080859e-06 -1.0176582e-06 -127.87656 0 1233900 -127.87656 -127.87656 -8.5964277e-09 -2.403574e-08 7.9522213e-09 -9.7057646e-09 -127.87656 0 1233974 -127.87656 -127.87656 9.5325882e-10 2.3244518e-09 -8.2863085e-11 6.1818774e-10 -127.87656 0 Loop time of 2.12709 on 1 procs for 991 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 = -127.87370111 -127.87656496 -127.87656496 Force two-norm initial, final = 0.735526 6.86965e-12 Force max component initial, final = 0.675032 4.7788e-12 Final line search alpha, max atom move = 1 4.7788e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6481 | 1.6481 | 1.6481 | 0.0 | 77.48 Neigh | 0.2371 | 0.2371 | 0.2371 | 0.0 | 11.15 Comm | 0.07632 | 0.07632 | 0.07632 | 0.0 | 3.59 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.05 Other | | 0.1642 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52015 ave 52015 max 52015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52015 Ave neighs/atom = 448.405 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233974 -127.92575 -127.92575 -119.52808 88.614499 -107.99576 -339.20297 -127.92575 0 1234000 -127.92854 -127.92854 11.782892 48.873339 -68.010541 54.485878 -127.92854 0 1234100 -127.92884 -127.92884 0.19733079 -0.80381691 -1.0449013 2.4407106 -127.92884 0 1234200 -127.92885 -127.92885 0.21074276 0.12105146 0.037211136 0.47396567 -127.92885 0 1234300 -127.92885 -127.92885 -0.21926872 0.45208602 -0.64408326 -0.46580894 -127.92885 0 1234400 -127.92885 -127.92885 0.036407396 0.033133268 0.024776012 0.051312907 -127.92885 0 1234500 -127.92885 -127.92885 8.4070562e-06 3.6814354e-05 3.7371019e-06 -1.5330287e-05 -127.92885 0 1234600 -127.92885 -127.92885 1.6144001e-05 7.8961136e-06 2.1072549e-05 1.946334e-05 -127.92885 0 1234669 -127.92885 -127.92885 -1.8489859e-07 -1.4966112e-06 -9.8536198e-07 1.9272774e-06 -127.92885 0 Loop time of 1.60403 on 1 procs for 695 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 = -127.925748207 -127.92885243 -127.92885243 Force two-norm initial, final = 0.772977 5.42932e-09 Force max component initial, final = 0.697439 3.96293e-09 Final line search alpha, max atom move = 1 3.96293e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2182 | 1.2182 | 1.2182 | 0.0 | 75.95 Neigh | 0.19181 | 0.19181 | 0.19181 | 0.0 | 11.96 Comm | 0.043826 | 0.043826 | 0.043826 | 0.0 | 2.73 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.05 Other | | 0.1492 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52031 ave 52031 max 52031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52031 Ave neighs/atom = 448.543 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234669 -127.97374 -127.97374 -109.76186 101.97735 -119.53941 -311.72351 -127.97374 0 1234700 -127.97614 -127.97614 6.3217184 -34.333294 17.499516 35.798933 -127.97614 0 1234800 -127.97633 -127.97633 -0.49808845 -1.8728478 2.0660446 -1.6874622 -127.97633 0 1234900 -127.97634 -127.97634 -0.20013523 -0.082202554 -0.19629002 -0.32191313 -127.97634 0 1235000 -127.97634 -127.97634 -0.064120721 0.236798 -0.26269944 -0.16646073 -127.97634 0 1235100 -127.97634 -127.97634 -0.0018306163 -0.012236842 0.0036469388 0.0030980537 -127.97634 0 1235200 -127.97634 -127.97634 -6.6749566e-05 0.00026795716 -0.0011754839 0.00070727803 -127.97634 0 1235300 -127.97634 -127.97634 -2.248273e-06 9.8708122e-06 -1.2399379e-05 -4.2162517e-06 -127.97634 0 1235400 -127.97634 -127.97634 2.5853732e-09 7.9951769e-09 -1.6035564e-08 1.5796507e-08 -127.97634 0 1235493 -127.97634 -127.97634 4.5918507e-08 1.4194528e-08 8.7214431e-08 3.6346562e-08 -127.97634 0 Loop time of 1.9415 on 1 procs for 824 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 = -127.973736245 -127.976338783 -127.976338783 Force two-norm initial, final = 0.733972 2.02332e-10 Force max component initial, final = 0.640759 1.79251e-10 Final line search alpha, max atom move = 1 1.79251e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4801 | 1.4801 | 1.4801 | 0.0 | 76.24 Neigh | 0.23062 | 0.23062 | 0.23062 | 0.0 | 11.88 Comm | 0.089339 | 0.089339 | 0.089339 | 0.0 | 4.60 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.05 Other | | 0.1403 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 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 : 1235493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235493 -128.00763 -128.00763 -73.860257 115.53306 -123.77666 -213.33717 -128.00763 0 1235500 -128.00849 -128.00849 -11.214569 -20.885174 -5.6447953 -7.1137376 -128.00849 0 1235600 -128.00889 -128.00889 -2.4399841 -3.8006806 -2.8089001 -0.71037148 -128.00889 0 1235700 -128.00891 -128.00891 -1.0282628 -2.1527767 -0.22106707 -0.71094458 -128.00891 0 1235800 -128.00891 -128.00891 0.05198089 -0.59038665 -0.080627999 0.82695732 -128.00891 0 1235900 -128.00891 -128.00891 -0.011150831 -0.0089840075 0.015424469 -0.039892953 -128.00891 0 1236000 -128.00891 -128.00891 -0.001601404 -0.004582605 0.0019482433 -0.0021698502 -128.00891 0 1236036 -128.00891 -128.00891 -0.01509017 -0.0077061597 -0.024077006 -0.013487343 -128.00891 0 Loop time of 1.52724 on 1 procs for 543 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 = -128.007633435 -128.008908003 -128.008908003 Force two-norm initial, final = 0.57005 5.92394e-05 Force max component initial, final = 0.438413 4.9479e-05 Final line search alpha, max atom move = 1 4.9479e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1957 | 1.1957 | 1.1957 | 0.0 | 78.29 Neigh | 0.1698 | 0.1698 | 0.1698 | 0.0 | 11.12 Comm | 0.03925 | 0.03925 | 0.03925 | 0.0 | 2.57 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.04 Other | | 0.1217 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 1236036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236036 -128.01523 -128.01523 -11.586435 124.53053 -117.70135 -41.588485 -128.01523 0 1236100 -128.01534 -128.01534 1.1844507 4.4431887 0.84101184 -1.7308485 -128.01534 0 1236200 -128.01534 -128.01534 -0.00069537953 0.024448371 -0.025760024 -0.00077448579 -128.01534 0 1236300 -128.01534 -128.01534 0.050536138 0.070626483 0.028862941 0.052118991 -128.01534 0 1236400 -128.01534 -128.01534 -2.4063202e-06 -0.00015220169 -0.00015180714 0.00029678986 -128.01534 0 1236452 -128.01534 -128.01534 -1.9724006e-07 -9.9771213e-08 -2.7548782e-07 -2.1646115e-07 -128.01534 0 Loop time of 1.06467 on 1 procs for 416 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.015233537 -128.015336552 -128.015336552 Force two-norm initial, final = 0.363059 1.74268e-09 Force max component initial, final = 0.255871 5.66131e-10 Final line search alpha, max atom move = 1 5.66131e-10 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86887 | 0.86887 | 0.86887 | 0.0 | 81.61 Neigh | 0.058517 | 0.058517 | 0.058517 | 0.0 | 5.50 Comm | 0.028372 | 0.028372 | 0.028372 | 0.0 | 2.66 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.05 Other | | 0.1083 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 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 : 1236452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236452 -127.98726 -127.98726 68.259462 122.56589 -100.64835 182.86084 -127.98726 0 1236500 -127.98807 -127.98807 3.0070108 -0.60915447 5.7646562 3.8655307 -127.98807 0 1236600 -127.98812 -127.98812 -0.58944052 -0.80233563 -0.43756017 -0.52842575 -127.98812 0 1236700 -127.98812 -127.98812 0.19726425 0.099340744 0.30921428 0.18323774 -127.98812 0 1236800 -127.98812 -127.98812 0.18013582 0.28184201 0.0078973527 0.25066808 -127.98812 0 1236900 -127.98812 -127.98812 0.079713546 0.095254562 0.099211561 0.044674515 -127.98812 0 1237000 -127.98812 -127.98812 -0.021703794 -0.038889638 -0.085989621 0.059767878 -127.98812 0 1237100 -127.98812 -127.98812 0.01806776 0.016789438 0.0018488912 0.035564952 -127.98812 0 1237149 -127.98812 -127.98812 -0.0018569043 -0.00057930291 0.002511206 -0.0075026161 -127.98812 0 Loop time of 1.84526 on 1 procs for 697 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 = -127.987256244 -127.98811926 -127.98811926 Force two-norm initial, final = 0.505987 2.70926e-05 Force max component initial, final = 0.375713 1.54146e-05 Final line search alpha, max atom move = 1 1.54146e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3968 | 1.3968 | 1.3968 | 0.0 | 75.70 Neigh | 0.12433 | 0.12433 | 0.12433 | 0.0 | 6.74 Comm | 0.067191 | 0.067191 | 0.067191 | 0.0 | 3.64 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.05 Other | | 0.2559 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52026 ave 52026 max 52026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52026 Ave neighs/atom = 448.5 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 : 1237149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237149 -127.92382 -127.92382 154.21566 107.80771 -74.538633 429.3779 -127.92382 0 1237200 -127.92797 -127.92797 -22.490461 -9.5663781 -30.54582 -27.359184 -127.92797 0 1237300 -127.92816 -127.92816 -2.5721094 -2.6872226 -2.7541918 -2.2749139 -127.92816 0 1237400 -127.92817 -127.92817 -0.10506278 -0.19682324 -0.21521186 0.096846775 -127.92817 0 1237500 -127.92817 -127.92817 -0.0023807224 0.0019488517 -0.0069800218 -0.0021109972 -127.92817 0 1237600 -127.92817 -127.92817 -0.00022853818 -0.00039795247 -0.00012283847 -0.00016482362 -127.92817 0 1237700 -127.92817 -127.92817 9.4931571e-09 -7.1175918e-07 1.4173821e-07 5.9850044e-07 -127.92817 0 1237784 -127.92817 -127.92817 -2.4824223e-09 1.0324115e-08 1.206133e-08 -2.9832711e-08 -127.92817 0 Loop time of 1.79747 on 1 procs for 635 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 = -127.923823272 -127.928168437 -127.928168437 Force two-norm initial, final = 0.947909 7.36204e-11 Force max component initial, final = 0.882338 6.1299e-11 Final line search alpha, max atom move = 1 6.1299e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3467 | 1.3467 | 1.3467 | 0.0 | 74.92 Neigh | 0.22932 | 0.22932 | 0.22932 | 0.0 | 12.76 Comm | 0.069372 | 0.069372 | 0.069372 | 0.0 | 3.86 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.04 Other | | 0.1513 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237784 -127.83568 -127.83568 224.04203 83.833344 -46.187836 634.48058 -127.83568 0 1237800 -127.84321 -127.84321 28.443198 -10.143455 -84.227048 179.7001 -127.84321 0 1237900 -127.84453 -127.84453 1.5729011 -6.1283182 13.283937 -2.4369154 -127.84453 0 1238000 -127.84459 -127.84459 -2.1651238 -1.8984213 -2.6998978 -1.8970522 -127.84459 0 1238100 -127.84459 -127.84459 -0.65230456 -0.59590627 -0.81396586 -0.54704155 -127.84459 0 1238200 -127.84459 -127.84459 -0.14652507 -0.28580387 0.027125136 -0.18089648 -127.84459 0 1238300 -127.84459 -127.84459 -0.00031950551 -0.00027886798 0.0025404132 -0.0032200617 -127.84459 0 1238395 -127.84459 -127.84459 4.8572948e-06 7.0589435e-05 -1.1611097e-05 -4.4406454e-05 -127.84459 0 Loop time of 1.70726 on 1 procs for 611 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 = -127.835684977 -127.844588113 -127.844588113 Force two-norm initial, final = 1.35675 3.30313e-07 Force max component initial, final = 1.30421 1.45176e-07 Final line search alpha, max atom move = 1 1.45176e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.274 | 1.274 | 1.274 | 0.0 | 74.62 Neigh | 0.16214 | 0.16214 | 0.16214 | 0.0 | 9.50 Comm | 0.064374 | 0.064374 | 0.064374 | 0.0 | 3.77 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.04 Other | | 0.2058 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1238395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238395 -127.7374 -127.7374 259.12819 48.301896 -24.27841 753.3611 -127.7374 0 1238400 -127.74455 -127.74455 -713.8839 -741.89696 -787.56396 -612.19076 -127.74455 0 1238500 -127.74935 -127.74935 -1.5962826 -4.655539 -2.0581145 1.9248056 -127.74935 0 1238600 -127.74942 -127.74942 3.2561054 5.4549244 0.40711243 3.9062792 -127.74942 0 1238700 -127.74942 -127.74942 0.28188448 0.98786726 -1.1252534 0.98303958 -127.74942 0 1238800 -127.74942 -127.74942 -0.017578757 0.021853243 -0.061600761 -0.012988753 -127.74942 0 1238900 -127.74942 -127.74942 0.00060022651 0.0020684103 0.0042165722 -0.004484303 -127.74942 0 1239000 -127.74942 -127.74942 4.8744543e-05 -0.00027571498 -0.00068269019 0.0011046388 -127.74942 0 1239100 -127.74942 -127.74942 5.8673873e-06 8.078966e-05 -8.4747712e-05 2.1560214e-05 -127.74942 0 1239200 -127.74942 -127.74942 4.2333521e-09 -4.9283562e-09 1.6054457e-08 1.5739553e-09 -127.74942 0 1239236 -127.74942 -127.74942 -2.8282586e-09 -1.3642086e-09 -5.0296883e-09 -2.0908789e-09 -127.74942 0 Loop time of 2.43049 on 1 procs for 841 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 = -127.737402385 -127.749422323 -127.749422323 Force two-norm initial, final = 1.59757 3.01455e-11 Force max component initial, final = 1.54929 1.03489e-11 Final line search alpha, max atom move = 1 1.03489e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7842 | 1.7842 | 1.7842 | 0.0 | 73.41 Neigh | 0.30163 | 0.30163 | 0.30163 | 0.0 | 12.41 Comm | 0.08399 | 0.08399 | 0.08399 | 0.0 | 3.46 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.04 Other | | 0.2595 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 164 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239236 -127.63988 -127.63988 267.05483 16.762519 -8.7351147 793.13707 -127.63988 0 1239300 -127.65255 -127.65255 -7.1321986 52.962714 -82.241016 7.881706 -127.65255 0 1239400 -127.65279 -127.65279 2.0484503 4.7660617 1.5235008 -0.14421154 -127.65279 0 1239500 -127.65279 -127.65279 -0.23562741 1.2010592 -0.70762002 -1.2003214 -127.65279 0 1239600 -127.65279 -127.65279 -0.24832105 0.10137782 -0.32636338 -0.5199776 -127.65279 0 1239700 -127.65279 -127.65279 -0.16527584 -0.45959145 -0.26216968 0.22593362 -127.65279 0 1239800 -127.65279 -127.65279 -0.35721052 -0.14077543 -0.58829049 -0.34256565 -127.65279 0 1239900 -127.65279 -127.65279 -0.14392766 -0.078637388 -0.23044148 -0.12270411 -127.65279 0 1240000 -127.65279 -127.65279 -0.0082238849 0.012865612 -0.014257314 -0.023279952 -127.65279 0 1240100 -127.65279 -127.65279 -0.0021375942 -0.023592646 0.014555737 0.002624127 -127.65279 0 1240200 -127.65279 -127.65279 -0.00019831267 0.00051018757 -0.00047391071 -0.00063121486 -127.65279 0 1240203 -127.65279 -127.65279 -8.3730755e-05 0.0013909076 -0.0018755377 0.00023343782 -127.65279 0 Loop time of 2.78718 on 1 procs for 967 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 = -127.639880499 -127.652789251 -127.652789251 Force two-norm initial, final = 1.67774 5.04632e-06 Force max component initial, final = 1.63196 3.86115e-06 Final line search alpha, max atom move = 1 3.86115e-06 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1923 | 2.1923 | 2.1923 | 0.0 | 78.66 Neigh | 0.25276 | 0.25276 | 0.25276 | 0.0 | 9.07 Comm | 0.089922 | 0.089922 | 0.089922 | 0.0 | 3.23 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.04 Other | | 0.2509 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51841 ave 51841 max 51841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51841 Ave neighs/atom = 446.905 Neighbor list builds = 129 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 : 1240203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240203 -127.54944 -127.54944 254.15237 -6.4664061 -2.1755928 771.09911 -127.54944 0 1240300 -127.56139 -127.56139 -2.810944 -0.13524223 -1.987223 -6.3103666 -127.56139 0 1240400 -127.56145 -127.56145 -0.56032025 -0.012515612 -0.53668468 -1.1317604 -127.56145 0 1240500 -127.56145 -127.56145 0.53606928 0.34868424 0.51455177 0.74497184 -127.56145 0 1240600 -127.56145 -127.56145 1.0662637 0.10846081 2.3825896 0.70774067 -127.56145 0 1240700 -127.56145 -127.56145 -0.20628292 -0.34745924 0.027857203 -0.29924673 -127.56145 0 1240800 -127.56145 -127.56145 -0.026895355 -0.011029872 -0.062029951 -0.0076262432 -127.56145 0 1240900 -127.56145 -127.56145 -0.024652509 0.075171027 -0.13452519 -0.014603361 -127.56145 0 1241000 -127.56145 -127.56145 0.0097250498 0.012586031 0.026393797 -0.0098046785 -127.56145 0 1241100 -127.56145 -127.56145 0.00066884566 -0.0012590504 0.008910678 -0.0056450906 -127.56145 0 1241200 -127.56145 -127.56145 -0.0040765586 -0.011769797 0.013699714 -0.014159593 -127.56145 0 1241300 -127.56145 -127.56145 0.00050053856 0.00041777923 0.00055030925 0.00053352719 -127.56145 0 1241400 -127.56145 -127.56145 -5.1214953e-07 -1.7105797e-05 4.4621735e-06 1.1107175e-05 -127.56145 0 1241500 -127.56145 -127.56145 1.1430615e-08 1.0629931e-07 1.3733687e-07 -2.0934434e-07 -127.56145 0 1241600 -127.56145 -127.56145 3.7836331e-08 4.1943489e-08 6.8821323e-08 2.744182e-09 -127.56145 0 1241612 -127.56145 -127.56145 3.2223219e-09 2.8510689e-08 1.1963803e-08 -3.0807526e-08 -127.56145 0 Loop time of 4.19227 on 1 procs for 1409 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 = -127.549440564 -127.56145082 -127.56145082 Force two-norm initial, final = 1.63035 9.0493e-11 Force max component initial, final = 1.58753 6.34231e-11 Final line search alpha, max atom move = 1 6.34231e-11 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.429 | 3.429 | 3.429 | 0.0 | 81.79 Neigh | 0.2115 | 0.2115 | 0.2115 | 0.0 | 5.04 Comm | 0.13132 | 0.13132 | 0.13132 | 0.0 | 3.13 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.01 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.04 Other | | 0.4185 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51770 ave 51770 max 51770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51770 Ave neighs/atom = 446.293 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241612 -127.46877 -127.46877 232.24018 -21.092392 5.4922732 712.32067 -127.46877 0 1241700 -127.47873 -127.47873 -2.8632577 2.6160445 -5.8047592 -5.4010585 -127.47873 0 1241800 -127.47894 -127.47894 0.46384151 1.1623166 -3.0437834 3.2729913 -127.47894 0 1241900 -127.47894 -127.47894 -0.31935135 0.11893157 -0.59051707 -0.48646856 -127.47894 0 1242000 -127.47894 -127.47894 0.094177337 0.11163587 0.28021044 -0.1093143 -127.47894 0 1242100 -127.47894 -127.47894 -0.17669344 -0.12219563 -0.070563957 -0.33732073 -127.47894 0 1242200 -127.47894 -127.47894 0.041496312 0.12472974 0.077556956 -0.077797757 -127.47894 0 1242300 -127.47894 -127.47894 0.057827716 0.049939117 0.061462853 0.062081177 -127.47894 0 1242400 -127.47894 -127.47894 -0.00024788066 -0.01976542 0.01392548 0.0050962978 -127.47894 0 1242500 -127.47894 -127.47894 -0.00015719153 -0.00018532489 -0.00011417174 -0.00017207797 -127.47894 0 1242600 -127.47894 -127.47894 4.9058891e-08 -2.6846836e-07 7.7932786e-07 -3.6368282e-07 -127.47894 0 1242700 -127.47894 -127.47894 6.8260274e-08 2.2650069e-08 6.2816323e-08 1.1931443e-07 -127.47894 0 1242800 -127.47894 -127.47894 -6.8307391e-10 -2.8780043e-09 -1.4223462e-09 2.2511288e-09 -127.47894 0 1242900 -127.47894 -127.47894 4.1969294e-09 2.0585502e-09 9.4643191e-09 1.0679189e-09 -127.47894 0 1242921 -127.47894 -127.47894 1.382731e-10 2.3477698e-10 -5.5605226e-10 7.3609459e-10 -127.47894 0 Loop time of 3.92381 on 1 procs for 1309 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 = -127.468773434 -127.47894244 -127.47894244 Force two-norm initial, final = 1.5063 2.61909e-12 Force max component initial, final = 1.46737 1.51629e-12 Final line search alpha, max atom move = 1 1.51629e-12 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1605 | 3.1605 | 3.1605 | 0.0 | 80.55 Neigh | 0.28021 | 0.28021 | 0.28021 | 0.0 | 7.14 Comm | 0.16781 | 0.16781 | 0.16781 | 0.0 | 4.28 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.01 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.04 Other | | 0.3134 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51756 ave 51756 max 51756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51756 Ave neighs/atom = 446.172 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 : 1242921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242921 -127.49783 -127.49783 -48.202224 -11.04701 15.565671 -149.12533 -127.49783 0 1243000 -127.49834 -127.49834 -0.89309188 -1.6245882 1.2654718 -2.3201593 -127.49834 0 1243100 -127.49836 -127.49836 -0.18958848 -0.14586831 -0.18344678 -0.23945035 -127.49836 0 1243200 -127.49836 -127.49836 -0.26148069 0.093854676 -0.24664414 -0.63165261 -127.49836 0 1243300 -127.49836 -127.49836 -0.081293804 -0.019314897 -0.08605041 -0.13851611 -127.49836 0 1243400 -127.49836 -127.49836 0.0022952279 0.022175304 -0.025455924 0.010166303 -127.49836 0 1243500 -127.49836 -127.49836 -0.00020650698 0.027595937 -0.041747889 0.013532431 -127.49836 0 1243600 -127.49836 -127.49836 -0.0048307843 0.0087512664 -0.01231105 -0.010932569 -127.49836 0 1243700 -127.49836 -127.49836 0.021635359 0.040391346 0.0072473496 0.017267382 -127.49836 0 1243800 -127.49836 -127.49836 -1.1438948e-05 0.00025893817 -0.0019813573 0.0016881023 -127.49836 0 1243900 -127.49836 -127.49836 0.0025353879 0.00029258365 0.004629392 0.002684188 -127.49836 0 1244000 -127.49836 -127.49836 -0.00019074925 -0.00246492 -0.0024566253 0.0043492975 -127.49836 0 1244100 -127.49836 -127.49836 1.0941653e-08 -1.6144313e-07 1.724869e-07 2.1781195e-08 -127.49836 0 1244200 -127.49836 -127.49836 8.1331822e-10 -2.2659868e-10 3.6889115e-10 2.2976622e-09 -127.49836 0 1244281 -127.49836 -127.49836 1.0952914e-09 1.7926245e-10 2.2219622e-09 8.8464966e-10 -127.49836 0 Loop time of 3.95929 on 1 procs for 1360 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 = -127.497831502 -127.498358884 -127.498358884 Force two-norm initial, final = 0.31762 5.56567e-12 Force max component initial, final = 0.307363 4.57904e-12 Final line search alpha, max atom move = 1 4.57904e-12 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0865 | 3.0865 | 3.0865 | 0.0 | 77.96 Neigh | 0.1874 | 0.1874 | 0.1874 | 0.0 | 4.73 Comm | 0.19014 | 0.19014 | 0.19014 | 0.0 | 4.80 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.04 Other | | 0.4934 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 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 : 1244281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244281 -127.41836 -127.41836 205.43385 -26.948731 10.332988 632.91731 -127.41836 0 1244300 -127.42528 -127.42528 -0.55494592 -72.228976 32.089819 38.47432 -127.42528 0 1244400 -127.42633 -127.42633 -5.0782041 -2.9720083 5.7694861 -18.03209 -127.42633 0 1244500 -127.42635 -127.42635 -0.1994065 0.80410162 -0.1391122 -1.2632089 -127.42635 0 1244600 -127.42635 -127.42635 0.028875203 0.1402638 -0.0071144882 -0.046523703 -127.42635 0 1244700 -127.42635 -127.42635 -0.0010352237 -0.0011049493 -0.00098028485 -0.0010204371 -127.42635 0 1244800 -127.42635 -127.42635 2.654691e-07 8.7953951e-06 -8.6552032e-07 -7.1334675e-06 -127.42635 0 1244900 -127.42635 -127.42635 9.7339326e-08 1.8700328e-07 2.3802656e-08 8.1212044e-08 -127.42635 0 1245000 -127.42635 -127.42635 -7.0226016e-09 2.9484772e-09 2.8036466e-08 -5.2052748e-08 -127.42635 0 1245100 -127.42635 -127.42635 3.9709286e-10 -1.9911927e-09 3.2533839e-10 2.8571329e-09 -127.42635 0 1245156 -127.42635 -127.42635 -4.9860504e-09 -1.3108366e-09 -7.9631799e-09 -5.6841347e-09 -127.42635 0 Loop time of 2.71614 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 = -127.418364052 -127.426350439 -127.426350439 Force two-norm initial, final = 1.33848 2.20057e-11 Force max component initial, final = 1.30434 1.64181e-11 Final line search alpha, max atom move = 1 1.64181e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0166 | 2.0166 | 2.0166 | 0.0 | 74.25 Neigh | 0.25062 | 0.25062 | 0.25062 | 0.0 | 9.23 Comm | 0.12823 | 0.12823 | 0.12823 | 0.0 | 4.72 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.04 Other | | 0.3194 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51684 ave 51684 max 51684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51684 Ave neighs/atom = 445.552 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245156 -127.35906 -127.35906 172.04046 -36.067346 11.524867 540.66385 -127.35906 0 1245200 -127.36474 -127.36474 -15.536622 -0.066499146 -62.07814 15.534772 -127.36474 0 1245300 -127.36498 -127.36498 -4.0609553 -1.8511733 -6.5714196 -3.760273 -127.36498 0 1245400 -127.36498 -127.36498 -0.63675522 -0.70109338 -0.922999 -0.28617328 -127.36498 0 1245500 -127.36498 -127.36498 0.013589427 0.10537387 -0.094586278 0.029980686 -127.36498 0 1245600 -127.36498 -127.36498 -0.056812053 -0.072275606 -0.044031976 -0.054128577 -127.36498 0 1245700 -127.36498 -127.36498 0.0018726017 0.00033101888 0.0019173151 0.0033694712 -127.36498 0 1245800 -127.36498 -127.36498 3.1587464e-05 6.4457298e-05 0.00021472473 -0.00018441964 -127.36498 0 1245900 -127.36498 -127.36498 5.2286144e-09 -1.5888898e-08 -5.6901588e-08 8.8476329e-08 -127.36498 0 1246000 -127.36498 -127.36498 2.1544926e-09 4.9156902e-09 2.1937153e-08 -2.0389366e-08 -127.36498 0 1246024 -127.36498 -127.36498 8.2412437e-09 2.7884298e-09 1.3761916e-08 8.1733853e-09 -127.36498 0 Loop time of 2.75277 on 1 procs for 868 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 = -127.359057389 -127.364983734 -127.364983734 Force two-norm initial, final = 1.14525 3.3553e-11 Force max component initial, final = 1.11478 2.83861e-11 Final line search alpha, max atom move = 1 2.83861e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1799 | 2.1799 | 2.1799 | 0.0 | 79.19 Neigh | 0.18797 | 0.18797 | 0.18797 | 0.0 | 6.83 Comm | 0.1431 | 0.1431 | 0.1431 | 0.0 | 5.20 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.04 Other | | 0.2405 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51676 ave 51676 max 51676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51676 Ave neighs/atom = 445.483 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 : 1246024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246024 -127.31003 -127.31003 142.56454 -33.517556 9.7639517 451.44722 -127.31003 0 1246100 -127.3141 -127.3141 3.3927331 2.100891 5.7717734 2.3055348 -127.3141 0 1246200 -127.31419 -127.31419 0.086599194 0.1038097 -0.095194207 0.25118209 -127.31419 0 1246300 -127.31419 -127.31419 -0.20348696 -0.27038174 -0.23143247 -0.10864669 -127.31419 0 1246400 -127.31419 -127.31419 -0.024346997 -0.13233597 0.027440542 0.031854435 -127.31419 0 1246500 -127.31419 -127.31419 -0.055985671 -0.016828382 -0.089360372 -0.06176826 -127.31419 0 1246600 -127.31419 -127.31419 -0.0019731224 -0.0026750141 -0.0034381907 0.00019383768 -127.31419 0 1246700 -127.31419 -127.31419 -0.0050960731 -0.023239166 -0.0024101888 0.010361135 -127.31419 0 1246718 -127.31419 -127.31419 -0.0017026015 2.9123854e-05 -0.0024143344 -0.0027225941 -127.31419 0 Loop time of 2.17192 on 1 procs for 694 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 = -127.310025305 -127.314188987 -127.314188987 Force two-norm initial, final = 0.956635 8.81002e-06 Force max component initial, final = 0.931227 5.61605e-06 Final line search alpha, max atom move = 1 5.61605e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6083 | 1.6083 | 1.6083 | 0.0 | 74.05 Neigh | 0.25164 | 0.25164 | 0.25164 | 0.0 | 11.59 Comm | 0.074176 | 0.074176 | 0.074176 | 0.0 | 3.42 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.03 Other | | 0.2368 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51650 ave 51650 max 51650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51650 Ave neighs/atom = 445.259 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246718 -127.27096 -127.27096 110.80298 -32.785835 6.6252387 358.56954 -127.27096 0 1246800 -127.2736 -127.2736 -5.1372727 -0.58482324 -0.79698183 -14.030013 -127.2736 0 1246900 -127.27364 -127.27364 -0.06735637 -1.1458583 0.04396077 0.89982847 -127.27364 0 1247000 -127.27364 -127.27364 -0.58528209 -0.62914479 -1.1410427 0.01434128 -127.27364 0 1247100 -127.27364 -127.27364 -0.052812816 -0.010233644 -0.048187447 -0.10001736 -127.27364 0 1247200 -127.27364 -127.27364 0.16592359 0.11932847 0.1867867 0.1916556 -127.27364 0 1247300 -127.27364 -127.27364 -0.027107983 -0.095486215 -0.031734038 0.045896303 -127.27364 0 1247400 -127.27364 -127.27364 -0.0034356697 0.013244134 -0.0084021 -0.015149044 -127.27364 0 1247500 -127.27364 -127.27364 0.0039559407 -0.0046353024 0.0072170619 0.0092860628 -127.27364 0 1247600 -127.27364 -127.27364 -3.0079717e-05 0.00011164516 -0.00019583752 -6.0467909e-06 -127.27364 0 1247700 -127.27364 -127.27364 -9.7965405e-08 -6.8083921e-08 -1.0554565e-07 -1.2026664e-07 -127.27364 0 1247782 -127.27364 -127.27364 2.8048017e-09 5.5273551e-09 4.4031968e-10 2.4467303e-09 -127.27364 0 Loop time of 3.00232 on 1 procs for 1064 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 = -127.270957537 -127.273640809 -127.273640809 Force two-norm initial, final = 0.761005 3.29641e-11 Force max component initial, final = 0.739917 1.14096e-11 Final line search alpha, max atom move = 1 1.14096e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4041 | 2.4041 | 2.4041 | 0.0 | 80.07 Neigh | 0.15559 | 0.15559 | 0.15559 | 0.0 | 5.18 Comm | 0.12085 | 0.12085 | 0.12085 | 0.0 | 4.03 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.04 Other | | 0.3203 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51663 ave 51663 max 51663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51663 Ave neighs/atom = 445.371 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 : 1247782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247782 -127.24142 -127.24142 84.74746 -24.855916 6.1606116 272.93768 -127.24142 0 1247800 -127.24276 -127.24276 -8.1001767 -9.7966621 -14.137968 -0.36590009 -127.24276 0 1247900 -127.24298 -127.24298 -0.35711995 0.42680927 -1.6763423 0.17817323 -127.24298 0 1248000 -127.24299 -127.24299 -0.15367212 -0.06429258 -0.08590442 -0.31081937 -127.24299 0 1248100 -127.24299 -127.24299 -0.019876269 -0.049130011 -0.063076368 0.052577572 -127.24299 0 1248200 -127.24299 -127.24299 -0.0084744899 -0.031946012 0.029309416 -0.022786873 -127.24299 0 1248300 -127.24299 -127.24299 -0.0037626774 -0.014517137 -0.023986698 0.027215804 -127.24299 0 1248400 -127.24299 -127.24299 -0.00081762018 0.00038318805 -0.0011819368 -0.0016541118 -127.24299 0 1248500 -127.24299 -127.24299 -6.2603629e-06 -1.3671929e-05 -1.0486734e-05 5.3775747e-06 -127.24299 0 1248600 -127.24299 -127.24299 -4.6626756e-09 -7.1864649e-09 5.5730078e-10 -7.3588628e-09 -127.24299 0 1248654 -127.24299 -127.24299 -9.3951831e-09 -1.395686e-08 -1.1999819e-08 -2.2288701e-09 -127.24299 0 Loop time of 2.34112 on 1 procs for 872 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 = -127.241420856 -127.242985592 -127.242985592 Force two-norm initial, final = 0.579142 3.84158e-11 Force max component initial, final = 0.563381 2.88162e-11 Final line search alpha, max atom move = 1 2.88162e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9231 | 1.9231 | 1.9231 | 0.0 | 82.14 Neigh | 0.092266 | 0.092266 | 0.092266 | 0.0 | 3.94 Comm | 0.068605 | 0.068605 | 0.068605 | 0.0 | 2.93 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.04 Other | | 0.2559 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51544 ave 51544 max 51544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51544 Ave neighs/atom = 444.345 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248654 -127.22106 -127.22106 58.426407 -18.447952 5.5084698 188.2187 -127.22106 0 1248700 -127.22178 -127.22178 -5.5841544 -4.1665367 -6.167417 -6.4185095 -127.22178 0 1248800 -127.22181 -127.22181 -0.83794776 1.8585083 -2.8676767 -1.5046749 -127.22181 0 1248900 -127.22182 -127.22182 -0.11447207 -0.41832687 -0.34496515 0.41987581 -127.22182 0 1249000 -127.22182 -127.22182 -0.26210058 0.22070383 -0.24332316 -0.76368241 -127.22182 0 1249100 -127.22182 -127.22182 0.13837243 0.33028052 -0.021631477 0.10646825 -127.22182 0 1249200 -127.22182 -127.22182 0.00043415784 9.7140518e-05 0.00077840432 0.00042692868 -127.22182 0 1249300 -127.22182 -127.22182 3.5306966e-07 1.649486e-06 -4.6011172e-08 -5.4426588e-07 -127.22182 0 1249400 -127.22182 -127.22182 6.7265785e-09 -8.5958418e-08 -7.2500908e-08 1.7863906e-07 -127.22182 0 1249488 -127.22182 -127.22182 5.1259946e-09 -3.1354859e-09 9.1817543e-09 9.3317153e-09 -127.22182 0 Loop time of 2.30551 on 1 procs for 834 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 = -127.221061974 -127.221815674 -127.221815674 Force two-norm initial, final = 0.399649 2.92702e-11 Force max component initial, final = 0.3886 1.92665e-11 Final line search alpha, max atom move = 1 1.92665e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9564 | 1.9564 | 1.9564 | 0.0 | 84.86 Neigh | 0.059636 | 0.059636 | 0.059636 | 0.0 | 2.59 Comm | 0.069639 | 0.069639 | 0.069639 | 0.0 | 3.02 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.04 Other | | 0.2187 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51512 ave 51512 max 51512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51512 Ave neighs/atom = 444.069 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 : 1249488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249488 -127.20957 -127.20957 33.763945 -7.2153448 2.0820091 106.42517 -127.20957 0 1249500 -127.20976 -127.20976 -3.71161 -1.546815 -4.909662 -4.6783531 -127.20976 0 1249600 -127.20981 -127.20981 0.2165815 2.9747136 -1.1191757 -1.2057934 -127.20981 0 1249700 -127.20981 -127.20981 0.63462751 1.2593103 0.24958766 0.39498453 -127.20981 0 1249800 -127.20981 -127.20981 -0.31642155 0.17661669 -0.86656933 -0.25931201 -127.20981 0 1249900 -127.20981 -127.20981 0.044700905 0.03088877 -0.0088305149 0.11204446 -127.20981 0 1250000 -127.20981 -127.20981 0.029414643 0.01390127 0.0019414483 0.072401211 -127.20981 0 1250100 -127.20981 -127.20981 0.044323871 0.041849203 0.063154935 0.027967476 -127.20981 0 1250200 -127.20981 -127.20981 0.093723034 0.10359964 0.1097008 0.067868665 -127.20981 0 1250300 -127.20981 -127.20981 0.0013781861 -0.00086038568 0.004205893 0.00078905095 -127.20981 0 1250400 -127.20981 -127.20981 1.6927705e-05 -0.00018849575 8.9734071e-05 0.0001495448 -127.20981 0 1250500 -127.20981 -127.20981 1.579018e-06 4.2657633e-06 1.0237971e-05 -9.7666801e-06 -127.20981 0 1250600 -127.20981 -127.20981 5.8714674e-08 7.6307276e-08 3.2630033e-08 6.7206713e-08 -127.20981 0 1250700 -127.20981 -127.20981 -5.7970085e-10 -1.0247178e-09 7.2558581e-10 -1.4399705e-09 -127.20981 0 1250706 -127.20981 -127.20981 -3.8837812e-09 -3.1398498e-09 -5.3287769e-09 -3.182717e-09 -127.20981 0 Loop time of 3.53305 on 1 procs for 1218 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 = -127.209568709 -127.209812022 -127.209812022 Force two-norm initial, final = 0.225334 1.5128e-11 Force max component initial, final = 0.219764 1.10047e-11 Final line search alpha, max atom move = 1 1.10047e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8413 | 2.8413 | 2.8413 | 0.0 | 80.42 Neigh | 0.14849 | 0.14849 | 0.14849 | 0.0 | 4.20 Comm | 0.10843 | 0.10843 | 0.10843 | 0.0 | 3.07 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.04 Other | | 0.4331 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51544 ave 51544 max 51544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51544 Ave neighs/atom = 444.345 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 : 1250706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250706 -127.2069 -127.2069 7.9201896 -3.0098841 1.10516 25.665293 -127.2069 0 1250800 -127.20691 -127.20691 0.12292826 0.041016006 0.23197049 0.095798276 -127.20691 0 1250900 -127.20691 -127.20691 -0.23860408 -0.25082803 -0.70283514 0.23785092 -127.20691 0 1251000 -127.20691 -127.20691 0.033944945 0.22141472 -0.28699734 0.16741745 -127.20691 0 1251100 -127.20691 -127.20691 0.0030585342 -0.019169187 -0.011847005 0.040191795 -127.20691 0 1251192 -127.20691 -127.20691 0.00032568173 0.0003763977 0.00015040931 0.00045023818 -127.20691 0 Loop time of 1.10205 on 1 procs for 486 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 = -127.206899311 -127.20691386 -127.20691386 Force two-norm initial, final = 0.0546335 1.44409e-06 Force max component initial, final = 0.0530029 9.29814e-07 Final line search alpha, max atom move = 1 9.29814e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9202 | 0.9202 | 0.9202 | 0.0 | 83.50 Neigh | 0.027971 | 0.027971 | 0.027971 | 0.0 | 2.54 Comm | 0.036662 | 0.036662 | 0.036662 | 0.0 | 3.33 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.04 Other | | 0.1166 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51515 ave 51515 max 51515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51515 Ave neighs/atom = 444.095 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 : 1251192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251192 -127.21296 -127.21296 -15.141145 6.5258322 -0.59748602 -51.35178 -127.21296 0 1251200 -127.213 -127.213 -1.6085927 -2.1879485 0.94251203 -3.5803416 -127.213 0 1251300 -127.21301 -127.21301 0.47775627 0.10299705 0.33955693 0.99071484 -127.21301 0 1251400 -127.21302 -127.21302 0.00025343555 0.14641744 -0.11314696 -0.03251017 -127.21302 0 1251500 -127.21302 -127.21302 -0.028786375 -0.028492327 -0.001941647 -0.055925152 -127.21302 0 1251600 -127.21302 -127.21302 0.0017617955 0.021499519 -0.024748712 0.0085345797 -127.21302 0 1251700 -127.21302 -127.21302 0.0019838057 0.0026911527 0.00066968243 0.002590582 -127.21302 0 1251724 -127.21302 -127.21302 2.6288297e-05 3.1543843e-05 2.5095359e-05 2.2225689e-05 -127.21302 0 Loop time of 1.498 on 1 procs for 532 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 = -127.212955563 -127.213015222 -127.213015222 Force two-norm initial, final = 0.109372 1.42632e-07 Force max component initial, final = 0.106052 6.51413e-08 Final line search alpha, max atom move = 1 6.51413e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2425 | 1.2425 | 1.2425 | 0.0 | 82.95 Neigh | 0.075668 | 0.075668 | 0.075668 | 0.0 | 5.05 Comm | 0.051403 | 0.051403 | 0.051403 | 0.0 | 3.43 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.04 Other | | 0.1277 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51531 ave 51531 max 51531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51531 Ave neighs/atom = 444.233 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 : 1251724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251724 -127.22778 -127.22778 -39.166243 13.102419 -2.9197517 -127.6814 -127.22778 0 1251800 -127.22815 -127.22815 -9.9203656 -3.3151185 -9.2000459 -17.245933 -127.22815 0 1251900 -127.22815 -127.22815 -0.049184242 0.18924277 -0.28306041 -0.053735087 -127.22815 0 1252000 -127.22815 -127.22815 -0.0048701325 -0.0079811543 -0.0044326589 -0.0021965844 -127.22815 0 1252100 -127.22815 -127.22815 8.212205e-07 1.2552583e-05 3.7255605e-06 -1.3814482e-05 -127.22815 0 1252185 -127.22815 -127.22815 5.4684999e-09 -1.5684639e-07 1.7206844e-07 1.1834532e-09 -127.22815 0 Loop time of 0.960979 on 1 procs for 461 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 = -127.227779492 -127.228151581 -127.228151581 Force two-norm initial, final = 0.271175 4.84711e-10 Force max component initial, final = 0.263677 3.55303e-10 Final line search alpha, max atom move = 1 3.55303e-10 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75504 | 0.75504 | 0.75504 | 0.0 | 78.57 Neigh | 0.1042 | 0.1042 | 0.1042 | 0.0 | 10.84 Comm | 0.034251 | 0.034251 | 0.034251 | 0.0 | 3.56 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.05 Other | | 0.06686 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51541 ave 51541 max 51541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51541 Ave neighs/atom = 444.319 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252185 -127.25161 -127.25161 -62.925975 17.558849 -4.865756 -201.47102 -127.25161 0 1252200 -127.25238 -127.25238 24.014519 74.184805 -27.864656 25.723409 -127.25238 0 1252300 -127.25255 -127.25255 5.1044612 -6.4292907 16.797717 4.9449576 -127.25255 0 1252400 -127.25256 -127.25256 -0.21137064 -1.9960348 1.3156318 0.046291079 -127.25256 0 1252500 -127.25256 -127.25256 0.18927947 0.15664763 0.14963838 0.26155241 -127.25256 0 1252600 -127.25256 -127.25256 -0.0026408274 0.019544218 -0.020178774 -0.0072879261 -127.25256 0 1252700 -127.25256 -127.25256 0.0016308238 -0.0066546162 -0.007390409 0.018937497 -127.25256 0 1252758 -127.25256 -127.25256 6.9395585e-05 0.00070733324 -0.00014798984 -0.00035115665 -127.25256 0 Loop time of 1.85729 on 1 procs for 573 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 = -127.251612164 -127.252560501 -127.252560501 Force two-norm initial, final = 0.42737 3.37674e-06 Force max component initial, final = 0.416012 1.46026e-06 Final line search alpha, max atom move = 1 1.46026e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3407 | 1.3407 | 1.3407 | 0.0 | 72.19 Neigh | 0.30219 | 0.30219 | 0.30219 | 0.0 | 16.27 Comm | 0.056119 | 0.056119 | 0.056119 | 0.0 | 3.02 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.03 Other | | 0.1575 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51541 ave 51541 max 51541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51541 Ave neighs/atom = 444.319 Neighbor list builds = 115 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 : 1252758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252758 -127.28477 -127.28477 -85.026305 22.999802 -4.0524146 -274.0263 -127.28477 0 1252800 -127.28647 -127.28647 -12.942459 -9.7962645 -23.673661 -5.3574529 -127.28647 0 1252900 -127.28655 -127.28655 0.52403953 0.28874479 -0.50169986 1.7850737 -127.28655 0 1253000 -127.28656 -127.28656 -1.3430393 -1.0912287 -0.27671075 -2.6611785 -127.28656 0 1253100 -127.28656 -127.28656 -0.002955952 0.004758052 -0.00087890254 -0.012747005 -127.28656 0 1253200 -127.28656 -127.28656 -0.00043747208 -0.0028983275 -0.00065524729 0.0022411585 -127.28656 0 1253269 -127.28656 -127.28656 0.00065551474 0.001067417 0.00080296929 9.6157944e-05 -127.28656 0 Loop time of 1.5985 on 1 procs for 511 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 = -127.284765841 -127.286555579 -127.286555579 Force two-norm initial, final = 0.581021 2.82236e-06 Force max component initial, final = 0.565722 2.20305e-06 Final line search alpha, max atom move = 1 2.20305e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.214 | 1.214 | 1.214 | 0.0 | 75.95 Neigh | 0.14613 | 0.14613 | 0.14613 | 0.0 | 9.14 Comm | 0.067975 | 0.067975 | 0.067975 | 0.0 | 4.25 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.04 Other | | 0.1696 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51605 ave 51605 max 51605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51605 Ave neighs/atom = 444.871 Neighbor list builds = 69 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253269 -127.3276 -127.3276 -110.00416 25.75415 -9.2108227 -346.5558 -127.3276 0 1253300 -127.33023 -127.33023 4.4452418 15.518995 -5.4815692 3.2983 -127.33023 0 1253400 -127.33049 -127.33049 6.478354 0.58598615 16.891952 1.9571233 -127.33049 0 1253500 -127.33051 -127.33051 1.0137655 1.735201 0.20350163 1.102594 -127.33051 0 1253600 -127.33051 -127.33051 -0.38248989 -0.47493678 -0.034512511 -0.63802037 -127.33051 0 1253700 -127.33051 -127.33051 -0.22918812 -0.47737437 -0.14358939 -0.066600595 -127.33051 0 1253800 -127.33051 -127.33051 6.99949e-05 0.0014585404 -0.0047593155 0.0035107598 -127.33051 0 1253900 -127.33051 -127.33051 0.00018513842 4.6191919e-05 0.00025075285 0.00025847049 -127.33051 0 1254000 -127.33051 -127.33051 1.0390254e-06 1.3949731e-06 1.3752281e-06 3.4687512e-07 -127.33051 0 1254100 -127.33051 -127.33051 -1.1295372e-07 -1.6501696e-07 -4.814948e-08 -1.2569473e-07 -127.33051 0 1254144 -127.33051 -127.33051 -9.5627682e-09 -1.67356e-08 -9.1415667e-09 -2.8111383e-09 -127.33051 0 Loop time of 2.77471 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 = -127.327598489 -127.330511325 -127.330511325 Force two-norm initial, final = 0.734359 4.91212e-11 Force max component initial, final = 0.715275 3.4529e-11 Final line search alpha, max atom move = 1 3.4529e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1261 | 2.1261 | 2.1261 | 0.0 | 76.62 Neigh | 0.25447 | 0.25447 | 0.25447 | 0.0 | 9.17 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 4.05 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.04 Other | | 0.2806 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51613 ave 51613 max 51613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51613 Ave neighs/atom = 444.94 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254144 -127.38058 -127.38058 -130.33042 29.839217 -8.1799396 -412.65055 -127.38058 0 1254200 -127.38462 -127.38462 25.097115 26.205061 32.66152 16.424765 -127.38462 0 1254300 -127.38483 -127.38483 -0.74598796 0.40992186 0.0092676959 -2.6571534 -127.38483 0 1254400 -127.38484 -127.38484 0.13240068 0.68564406 0.30590168 -0.59434371 -127.38484 0 1254500 -127.38484 -127.38484 -0.23231581 0.051855999 -0.25913733 -0.4896661 -127.38484 0 1254600 -127.38484 -127.38484 0.005277767 -0.063784257 -0.0449947 0.12461226 -127.38484 0 1254700 -127.38484 -127.38484 5.3935076e-05 0.00010789173 1.2777286e-05 4.1136212e-05 -127.38484 0 1254800 -127.38484 -127.38484 0.00017768214 0.00010019827 0.00017820522 0.00025464294 -127.38484 0 1254900 -127.38484 -127.38484 1.2046967e-08 7.6573971e-07 -1.1463661e-06 4.1676729e-07 -127.38484 0 1255000 -127.38484 -127.38484 -4.3958973e-08 -3.5917187e-08 -5.5366954e-08 -4.059278e-08 -127.38484 0 1255012 -127.38484 -127.38484 -1.2461893e-08 -2.1961132e-08 -9.3730231e-09 -6.0515223e-09 -127.38484 0 Loop time of 2.69266 on 1 procs for 868 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 = -127.380582911 -127.384841501 -127.384841501 Force two-norm initial, final = 0.874447 5.14828e-11 Force max component initial, final = 0.851411 4.52921e-11 Final line search alpha, max atom move = 1 4.52921e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0381 | 2.0381 | 2.0381 | 0.0 | 75.69 Neigh | 0.3169 | 0.3169 | 0.3169 | 0.0 | 11.77 Comm | 0.079647 | 0.079647 | 0.079647 | 0.0 | 2.96 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.03 Other | | 0.2568 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51682 ave 51682 max 51682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51682 Ave neighs/atom = 445.534 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255012 -127.44394 -127.44394 -154.0117 26.760449 -8.911975 -479.88357 -127.44394 0 1255100 -127.44969 -127.44969 -1.6665774 1.2060621 -6.1295177 -0.076276747 -127.44969 0 1255200 -127.44979 -127.44979 0.53283041 0.4483526 0.37728376 0.77285486 -127.44979 0 1255300 -127.44979 -127.44979 -0.15099336 -0.71044014 -0.25587677 0.51333683 -127.44979 0 1255400 -127.44979 -127.44979 -0.047292077 -0.051129307 -0.0075901682 -0.083156754 -127.44979 0 1255500 -127.44979 -127.44979 -0.14304934 -0.038724418 -0.13832209 -0.25210151 -127.44979 0 1255600 -127.44979 -127.44979 -0.023580902 -0.010708849 -0.043297555 -0.016736301 -127.44979 0 1255700 -127.44979 -127.44979 -0.044900561 -0.0216117 -0.042853697 -0.070236288 -127.44979 0 1255800 -127.44979 -127.44979 1.7940016e-06 -0.012234237 0.0044288507 0.0078107681 -127.44979 0 1255900 -127.44979 -127.44979 -1.6874234e-05 -0.00021979617 3.7318712e-05 0.00013185476 -127.44979 0 1256000 -127.44979 -127.44979 -9.2138861e-05 -2.8521133e-05 -9.307458e-05 -0.00015482087 -127.44979 0 1256100 -127.44979 -127.44979 -1.0517783e-06 -2.4219669e-06 -2.759132e-06 2.025764e-06 -127.44979 0 1256200 -127.44979 -127.44979 2.5127724e-09 3.5098648e-09 3.7430083e-09 2.8544422e-10 -127.44979 0 1256203 -127.44979 -127.44979 1.6003932e-10 -2.8077187e-11 1.489591e-10 3.5923606e-10 -127.44979 0 Loop time of 3.568 on 1 procs for 1191 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 = -127.443939449 -127.449794969 -127.449794969 Force two-norm initial, final = 1.01572 1.58698e-12 Force max component initial, final = 0.989745 7.40919e-13 Final line search alpha, max atom move = 1 7.40919e-13 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.935 | 2.935 | 2.935 | 0.0 | 82.26 Neigh | 0.19199 | 0.19199 | 0.19199 | 0.0 | 5.38 Comm | 0.12168 | 0.12168 | 0.12168 | 0.0 | 3.41 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Modify | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 0.04 Other | | 0.3176 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 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 : 1256203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256203 -127.51764 -127.51764 -174.25446 23.18392 -7.799655 -538.14764 -127.51764 0 1256300 -127.5251 -127.5251 7.1960005 13.744182 6.9286183 0.91520133 -127.5251 0 1256400 -127.52522 -127.52522 0.29784892 -0.45925431 1.0587607 0.29404042 -127.52522 0 1256500 -127.52522 -127.52522 -0.10968096 -0.11305303 -0.47032809 0.25433823 -127.52522 0 1256600 -127.52522 -127.52522 -0.0071784607 -0.0060830929 -0.0064760066 -0.0089762824 -127.52522 0 1256700 -127.52522 -127.52522 -7.0573003e-06 0.00062821992 -0.00045479538 -0.00019459644 -127.52522 0 1256800 -127.52522 -127.52522 -4.8761058e-07 -4.5300366e-07 -5.874124e-07 -4.2241566e-07 -127.52522 0 1256900 -127.52522 -127.52522 2.7877452e-09 1.226487e-09 1.7707099e-08 -1.057035e-08 -127.52522 0 1256971 -127.52522 -127.52522 -5.6326254e-10 3.5375814e-09 -2.9375459e-09 -2.2898231e-09 -127.52522 0 Loop time of 2.4448 on 1 procs for 768 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 = -127.517643517 -127.525221753 -127.525221753 Force two-norm initial, final = 1.1384 1.0761e-11 Force max component initial, final = 1.10941 7.2885e-12 Final line search alpha, max atom move = 1 7.2885e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.772 | 1.772 | 1.772 | 0.0 | 72.48 Neigh | 0.32326 | 0.32326 | 0.32326 | 0.0 | 13.22 Comm | 0.10463 | 0.10463 | 0.10463 | 0.0 | 4.28 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.04 Other | | 0.2438 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 446.103 Neighbor list builds = 138 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256971 -127.60091 -127.60091 -193.4569 14.698433 -7.5169531 -587.55219 -127.60091 0 1257000 -127.60934 -127.60934 7.3637787 38.404396 12.213578 -28.526638 -127.60934 0 1257100 -127.60999 -127.60999 -4.5306928 1.4182896 -7.7395647 -7.2708032 -127.60999 0 1257200 -127.61005 -127.61005 1.3517723 3.7035497 -2.3767593 2.7285264 -127.61005 0 1257300 -127.61006 -127.61006 0.34256131 -0.56409198 -1.0533859 2.6451618 -127.61006 0 1257400 -127.61006 -127.61006 0.073550519 0.35401456 0.50109031 -0.63445331 -127.61006 0 1257500 -127.61006 -127.61006 -0.067474532 0.033249396 -0.14383097 -0.091842017 -127.61006 0 1257600 -127.61006 -127.61006 0.018735808 0.081364658 -0.0049028066 -0.020254429 -127.61006 0 1257700 -127.61006 -127.61006 0.022347234 -0.033712264 -0.024046045 0.12480001 -127.61006 0 1257800 -127.61006 -127.61006 0.0010548227 0.0009731369 0.0006694955 0.0015218357 -127.61006 0 1257900 -127.61006 -127.61006 1.4537768e-06 2.6947522e-07 -5.8000008e-06 9.8918559e-06 -127.61006 0 1258000 -127.61006 -127.61006 9.0104575e-07 2.8055463e-07 1.4255801e-06 9.9700253e-07 -127.61006 0 1258054 -127.61006 -127.61006 -8.978235e-08 -7.3958666e-08 -8.3945739e-08 -1.1144264e-07 -127.61006 0 Loop time of 2.38685 on 1 procs for 1083 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 = -127.6009111 -127.610060098 -127.610060098 Force two-norm initial, final = 1.24208 3.26252e-10 Force max component initial, final = 1.21063 2.29633e-10 Final line search alpha, max atom move = 1 2.29633e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7383 | 1.7383 | 1.7383 | 0.0 | 72.83 Neigh | 0.24728 | 0.24728 | 0.24728 | 0.0 | 10.36 Comm | 0.10601 | 0.10601 | 0.10601 | 0.0 | 4.44 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.05 Other | | 0.2937 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 218 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258054 -127.69134 -127.69134 -202.98048 3.0050981 -1.677693 -610.26884 -127.69134 0 1258100 -127.70087 -127.70087 18.266223 39.603127 -6.0433298 21.238873 -127.70087 0 1258200 -127.70144 -127.70144 -2.066075 -2.2245456 -1.0533277 -2.9203517 -127.70144 0 1258300 -127.70146 -127.70146 0.026297678 -1.0437202 0.48596508 0.63664815 -127.70146 0 1258400 -127.70147 -127.70147 -0.57061705 -1.023436 -0.69622333 0.0078081783 -127.70147 0 1258500 -127.70147 -127.70147 0.016695232 -0.28414141 0.13284791 0.2013792 -127.70147 0 1258600 -127.70147 -127.70147 0.035487078 0.10920821 0.021113415 -0.023860392 -127.70147 0 1258700 -127.70147 -127.70147 0.054388283 0.070189481 -0.0095460427 0.10252141 -127.70147 0 1258800 -127.70147 -127.70147 0.00065705847 -0.00031957227 -0.00047136567 0.0027621134 -127.70147 0 1258900 -127.70147 -127.70147 3.8081777e-05 0.00010087383 -0.00025534253 0.00026871404 -127.70147 0 1259000 -127.70147 -127.70147 6.2798774e-07 1.6106108e-06 -3.7507495e-06 4.0241019e-06 -127.70147 0 1259058 -127.70147 -127.70147 4.3099782e-07 1.2493474e-06 6.3619826e-08 -1.9973756e-08 -127.70147 0 Loop time of 2.12418 on 1 procs for 1004 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 = -127.691335871 -127.701466282 -127.701466282 Force two-norm initial, final = 1.29018 2.59714e-09 Force max component initial, final = 1.25675 2.57109e-09 Final line search alpha, max atom move = 1 2.57109e-09 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6118 | 1.6118 | 1.6118 | 0.0 | 75.88 Neigh | 0.18776 | 0.18776 | 0.18776 | 0.0 | 8.84 Comm | 0.11414 | 0.11414 | 0.11414 | 0.0 | 5.37 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.05 Other | | 0.2091 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 Neighbor list builds = 138 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259058 -127.78398 -127.78398 -204.06818 -16.963032 7.308955 -602.55047 -127.78398 0 1259100 -127.79347 -127.79347 2.3903022 47.780065 17.787409 -58.396567 -127.79347 0 1259200 -127.79402 -127.79402 1.5516312 2.3361933 0.87867812 1.4400222 -127.79402 0 1259300 -127.79403 -127.79403 0.15975831 -2.4569068 3.4768305 -0.5406488 -127.79403 0 1259400 -127.79403 -127.79403 -0.27594174 -0.13977121 -0.23757443 -0.4504796 -127.79403 0 1259500 -127.79403 -127.79403 -0.067321683 -0.050568368 -0.11078564 -0.040611035 -127.79403 0 1259600 -127.79403 -127.79403 -0.0056572189 0.0016895107 -0.0064575872 -0.01220358 -127.79403 0 1259700 -127.79403 -127.79403 -0.0042213367 -0.0048672962 -0.0036447512 -0.0041519627 -127.79403 0 1259800 -127.79403 -127.79403 -0.0047020901 -0.0045528555 -0.0045070698 -0.0050463449 -127.79403 0 1259900 -127.79403 -127.79403 -6.0771652e-09 1.2813765e-07 -1.0418182e-07 -4.2187322e-08 -127.79403 0 1260000 -127.79403 -127.79403 1.011043e-08 1.5592413e-08 6.1011232e-08 -4.6272356e-08 -127.79403 0 1260088 -127.79403 -127.79403 4.663478e-10 4.9591492e-10 -5.083405e-11 9.5396252e-10 -127.79403 0 Loop time of 1.84555 on 1 procs for 1030 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 = -127.783979401 -127.79403213 -127.79403213 Force two-norm initial, final = 1.27469 3.22865e-12 Force max component initial, final = 1.24016 1.96359e-12 Final line search alpha, max atom move = 1 1.96359e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3803 | 1.3803 | 1.3803 | 0.0 | 74.79 Neigh | 0.19294 | 0.19294 | 0.19294 | 0.0 | 10.45 Comm | 0.070797 | 0.070797 | 0.070797 | 0.0 | 3.84 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.06 Other | | 0.2002 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51815 ave 51815 max 51815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51815 Ave neighs/atom = 446.681 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 : 1260088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260088 -127.87073 -127.87073 -189.13998 -42.668678 20.093775 -544.84503 -127.87073 0 1260100 -127.87735 -127.87735 11.992371 -6.0929969 -0.72762643 42.797736 -127.87735 0 1260200 -127.87899 -127.87899 -1.9811796 -0.25757415 -4.7749265 -0.91103823 -127.87899 0 1260300 -127.87903 -127.87903 -2.3062678 -2.0364968 -1.2808435 -3.6014631 -127.87903 0 1260400 -127.87903 -127.87903 -0.094703748 -0.18044499 -0.1209214 0.017255149 -127.87903 0 1260500 -127.87903 -127.87903 -0.035981514 -0.060442311 -0.03633602 -0.011166212 -127.87903 0 1260600 -127.87903 -127.87903 0.00023463659 -0.0004863062 -0.00065618427 0.0018464002 -127.87903 0 1260700 -127.87903 -127.87903 0.0014393745 0.00079142782 0.0025229246 0.0010037713 -127.87903 0 1260759 -127.87903 -127.87903 -1.3297878e-06 9.5197085e-06 2.2752815e-05 -3.6261887e-05 -127.87903 0 Loop time of 1.23965 on 1 procs for 671 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 = -127.870733352 -127.879033253 -127.879033253 Force two-norm initial, final = 1.15647 1.59697e-07 Force max component initial, final = 1.12079 7.46e-08 Final line search alpha, max atom move = 1 7.46e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9586 | 0.9586 | 0.9586 | 0.0 | 77.33 Neigh | 0.11808 | 0.11808 | 0.11808 | 0.0 | 9.53 Comm | 0.04237 | 0.04237 | 0.04237 | 0.0 | 3.42 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.06 Other | | 0.1196 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 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 : 1260759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260759 -127.94001 -127.94001 -148.49987 -67.608317 42.82442 -420.71572 -127.94001 0 1260800 -127.9445 -127.9445 -9.4272251 -16.374839 -13.106358 1.1995221 -127.9445 0 1260900 -127.94488 -127.94488 -3.6748581 7.5857841 -8.0669988 -10.543359 -127.94488 0 1261000 -127.94491 -127.94491 -1.1313193 3.1796759 -2.7303976 -3.8432363 -127.94491 0 1261100 -127.94491 -127.94491 -0.16263416 -0.3012538 -0.55435275 0.36770407 -127.94491 0 1261200 -127.94491 -127.94491 -0.17512866 -1.0252029 -0.55716208 1.056979 -127.94491 0 1261300 -127.94491 -127.94491 -0.0043419124 0.028259733 -0.01244235 -0.02884312 -127.94491 0 1261400 -127.94491 -127.94491 -0.0028442805 -0.041297585 0.014135027 0.018629716 -127.94491 0 1261500 -127.94491 -127.94491 0.0013498296 0.0015977801 0.0017422646 0.0007094441 -127.94491 0 1261600 -127.94491 -127.94491 2.8358458e-05 3.2330412e-05 2.4933078e-05 2.7811886e-05 -127.94491 0 1261700 -127.94491 -127.94491 -3.0109856e-08 1.1557852e-06 -1.237083e-06 -9.0318511e-09 -127.94491 0 1261800 -127.94491 -127.94491 -1.4693802e-09 7.7202176e-10 2.443677e-09 -7.6238392e-09 -127.94491 0 1261900 -127.94491 -127.94491 6.2028944e-10 3.1567395e-09 -2.5898025e-09 1.2939313e-09 -127.94491 0 1261908 -127.94491 -127.94491 3.5021253e-10 3.3467743e-11 -5.8205818e-10 1.599228e-09 -127.94491 0 Loop time of 2.42281 on 1 procs for 1149 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 = -127.940012615 -127.944907484 -127.944907484 Force two-norm initial, final = 0.905255 4.15803e-12 Force max component initial, final = 0.86503 3.28843e-12 Final line search alpha, max atom move = 1 3.28843e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9057 | 1.9057 | 1.9057 | 0.0 | 78.66 Neigh | 0.21641 | 0.21641 | 0.21641 | 0.0 | 8.93 Comm | 0.069484 | 0.069484 | 0.069484 | 0.0 | 2.87 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.05 Other | | 0.2296 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 170 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261908 -127.97943 -127.97943 -84.946854 -92.883369 71.495952 -233.45315 -127.97943 0 1262000 -127.98087 -127.98087 0.28225442 1.9402821 1.0045089 -2.0980277 -127.98087 0 1262100 -127.9809 -127.9809 0.8007943 0.095824253 0.18456263 2.121996 -127.9809 0 1262200 -127.9809 -127.9809 0.008059762 0.09407527 -0.02156954 -0.048326444 -127.9809 0 1262300 -127.9809 -127.9809 -7.1730236e-05 -0.00096727858 -0.0013414977 0.0020935856 -127.9809 0 1262377 -127.9809 -127.9809 -3.6525788e-05 -0.00016025497 5.5970774e-05 -5.2931692e-06 -127.9809 0 Loop time of 1.5486 on 1 procs for 469 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 = -127.979428075 -127.980897098 -127.980897098 Force two-norm initial, final = 0.54957 6.60356e-07 Force max component initial, final = 0.479833 3.29345e-07 Final line search alpha, max atom move = 1 3.29345e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1568 | 1.1568 | 1.1568 | 0.0 | 74.70 Neigh | 0.24738 | 0.24738 | 0.24738 | 0.0 | 15.97 Comm | 0.050118 | 0.050118 | 0.050118 | 0.0 | 3.24 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.03 Other | | 0.09367 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262377 -127.9829 -127.9829 -6.0920752 -108.64667 98.229219 -7.8587763 -127.9829 0 1262400 -127.98294 -127.98294 0.18594823 0.25353025 0.095826056 0.20848838 -127.98294 0 1262500 -127.98294 -127.98294 -0.030410114 -0.10901988 -0.0062561671 0.024045706 -127.98294 0 1262600 -127.98294 -127.98294 -0.011509274 0.012669884 -0.014843309 -0.032354396 -127.98294 0 1262675 -127.98294 -127.98294 0.0071497044 0.012989834 -0.0010843665 0.0095436456 -127.98294 0 Loop time of 0.821486 on 1 procs for 298 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 = -127.982902532 -127.982938447 -127.982938447 Force two-norm initial, final = 0.301462 5.65775e-05 Force max component initial, final = 0.223267 2.66979e-05 Final line search alpha, max atom move = 1 2.66979e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72679 | 0.72679 | 0.72679 | 0.0 | 88.47 Neigh | 0.0049944 | 0.0049944 | 0.0049944 | 0.0 | 0.61 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 1.97 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.04 Other | | 0.07308 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262675 -127.95478 -127.95478 63.065931 -117.10215 115.13112 191.16882 -127.95478 0 1262700 -127.95565 -127.95565 -8.4082281 -6.4263242 -23.614126 4.8157655 -127.95565 0 1262800 -127.95574 -127.95574 2.0429835 1.5787334 2.0642437 2.4859733 -127.95574 0 1262900 -127.95574 -127.95574 0.75964802 0.9528838 0.37892663 0.94713363 -127.95574 0 1263000 -127.95574 -127.95574 -0.90812192 -2.1549772 -0.088410053 -0.48097852 -127.95574 0 1263100 -127.95575 -127.95575 0.014741133 0.25562189 -0.025188089 -0.1862104 -127.95575 0 1263200 -127.95575 -127.95575 0.0026278256 0.012966222 -0.016556344 0.011473598 -127.95575 0 1263300 -127.95575 -127.95575 0.0059825175 0.022261957 -0.022032592 0.017718188 -127.95575 0 1263400 -127.95575 -127.95575 1.6090563e-05 -0.00010898675 -9.6854575e-05 0.00025411302 -127.95575 0 1263500 -127.95575 -127.95575 -8.3661824e-09 -1.5602642e-07 -2.2702174e-07 3.5794962e-07 -127.95575 0 1263600 -127.95575 -127.95575 -2.1246342e-09 3.2670551e-09 -2.6889228e-09 -6.952035e-09 -127.95575 0 1263676 -127.95575 -127.95575 9.3455167e-10 1.0668e-09 -2.0026994e-10 1.9371249e-09 -127.95575 0 Loop time of 1.87236 on 1 procs for 1001 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 = -127.954784916 -127.955745334 -127.955745334 Force two-norm initial, final = 0.527093 4.70356e-12 Force max component initial, final = 0.392844 3.98051e-12 Final line search alpha, max atom move = 1 3.98051e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5422 | 1.5422 | 1.5422 | 0.0 | 82.37 Neigh | 0.072666 | 0.072666 | 0.072666 | 0.0 | 3.88 Comm | 0.067848 | 0.067848 | 0.067848 | 0.0 | 3.62 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.06 Other | | 0.1884 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 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 : 1263676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263676 -127.90706 -127.90706 113.47605 -108.86531 120.61921 328.67426 -127.90706 0 1263700 -127.90946 -127.90946 -9.1421731 -4.0685286 -3.0425019 -20.315489 -127.90946 0 1263800 -127.90971 -127.90971 1.9078657 11.931667 -2.9739483 -3.2341216 -127.90971 0 1263900 -127.90972 -127.90972 -0.011240413 0.067598378 0.0059357436 -0.10725536 -127.90972 0 1264000 -127.90972 -127.90972 -0.030313342 -0.1039689 -0.17722459 0.19025347 -127.90972 0 1264100 -127.90972 -127.90972 -0.096476096 -0.060265132 -0.13940148 -0.089761671 -127.90972 0 1264200 -127.90972 -127.90972 0.018853785 0.015651629 -0.025192284 0.066102011 -127.90972 0 1264300 -127.90972 -127.90972 -0.020383188 -0.020203774 -0.044925605 0.0039798141 -127.90972 0 1264400 -127.90972 -127.90972 0.02958941 -0.010806848 0.058208075 0.041367004 -127.90972 0 1264500 -127.90972 -127.90972 0.00018397108 -0.00077549894 -0.010204894 0.011532306 -127.90972 0 1264600 -127.90972 -127.90972 -0.0042001001 0.00050952181 0.0082326576 -0.02134248 -127.90972 0 1264667 -127.90972 -127.90972 -0.00039807677 0.0027261041 0.0014372973 -0.0053576317 -127.90972 0 Loop time of 2.27896 on 1 procs for 991 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 = -127.907057584 -127.909723848 -127.909723848 Force two-norm initial, final = 0.772098 1.84012e-05 Force max component initial, final = 0.675501 1.10104e-05 Final line search alpha, max atom move = 1 1.10104e-05 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8076 | 1.8076 | 1.8076 | 0.0 | 79.32 Neigh | 0.16062 | 0.16062 | 0.16062 | 0.0 | 7.05 Comm | 0.079688 | 0.079688 | 0.079688 | 0.0 | 3.50 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.05 Other | | 0.2297 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264667 -127.8521 -127.8521 138.47625 -98.43591 115.76822 398.09646 -127.8521 0 1264700 -127.85548 -127.85548 -14.395218 -13.512988 -11.136946 -18.535719 -127.85548 0 1264800 -127.85577 -127.85577 0.4216352 0.19462599 0.66395069 0.40632893 -127.85577 0 1264900 -127.85577 -127.85577 -0.1562395 0.59553761 -0.82925478 -0.23500135 -127.85577 0 1265000 -127.85578 -127.85578 0.094542128 0.37951745 -0.071994089 -0.023896979 -127.85578 0 1265100 -127.85578 -127.85578 0.032509946 -0.1156587 -0.057372285 0.27056083 -127.85578 0 1265200 -127.85578 -127.85578 -0.05094282 -0.081235308 -0.021338151 -0.050255001 -127.85578 0 1265300 -127.85578 -127.85578 0.00041971662 0.012128978 0.023395701 -0.034265529 -127.85578 0 1265400 -127.85578 -127.85578 -0.00062071525 0.0081672111 -0.10544474 0.095415385 -127.85578 0 1265500 -127.85578 -127.85578 0.010108757 0.047470482 -0.0031311163 -0.014013096 -127.85578 0 1265600 -127.85578 -127.85578 0.0015041565 0.002125946 0.0022943814 9.2141984e-05 -127.85578 0 1265700 -127.85578 -127.85578 0.0025266081 0.0049643321 0.0089244768 -0.0063089847 -127.85578 0 1265723 -127.85578 -127.85578 -6.9509513e-05 -6.7075922e-05 -6.4739918e-05 -7.67127e-05 -127.85578 0 Loop time of 2.54308 on 1 procs for 1056 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 = -127.852101392 -127.855775329 -127.855775329 Force two-norm initial, final = 0.898439 2.01219e-06 Force max component initial, final = 0.818377 4.41099e-07 Final line search alpha, max atom move = 1 4.41099e-07 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1642 | 2.1642 | 2.1642 | 0.0 | 85.10 Neigh | 0.072289 | 0.072289 | 0.072289 | 0.0 | 2.84 Comm | 0.061145 | 0.061145 | 0.061145 | 0.0 | 2.40 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.05 Other | | 0.2438 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 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 : 1265723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265723 -127.79834 -127.79834 141.64907 -82.653257 101.10949 406.49096 -127.79834 0 1265800 -127.80194 -127.80194 -1.9763119 -7.8923905 14.834647 -12.871192 -127.80194 0 1265900 -127.80204 -127.80204 1.8975377 7.2666653 -1.0933602 -0.48069207 -127.80204 0 1266000 -127.80204 -127.80204 0.56008459 0.18883261 0.3737474 1.1176738 -127.80204 0 1266100 -127.80204 -127.80204 0.22806385 0.36079337 -0.062801792 0.38619998 -127.80204 0 1266200 -127.80204 -127.80204 0.043988491 0.13881073 0.12877635 -0.13562161 -127.80204 0 1266300 -127.80204 -127.80204 -0.17252031 -0.14314553 -0.17550169 -0.19891369 -127.80204 0 1266400 -127.80204 -127.80204 0.0063102843 -0.023527569 0.0038724774 0.038585945 -127.80204 0 1266500 -127.80204 -127.80204 0.012711694 0.001517341 -0.0097544227 0.046372164 -127.80204 0 1266600 -127.80204 -127.80204 -0.00014012415 -6.7365076e-05 -0.00020577055 -0.00014723682 -127.80204 0 1266700 -127.80204 -127.80204 2.8653102e-08 5.5264436e-08 2.6366384e-08 4.3284869e-09 -127.80204 0 1266800 -127.80204 -127.80204 -2.8784883e-09 -4.1874041e-09 -8.44796e-10 -3.6032648e-09 -127.80204 0 1266900 -127.80204 -127.80204 -5.291886e-09 -3.6486243e-09 -5.4114619e-09 -6.8155718e-09 -127.80204 0 1266920 -127.80204 -127.80204 2.4829214e-10 7.1454556e-09 -4.0135319e-09 -2.3870473e-09 -127.80204 0 Loop time of 2.75718 on 1 procs for 1197 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 = -127.798341072 -127.802040824 -127.802040824 Force two-norm initial, final = 0.900414 2.01124e-11 Force max component initial, final = 0.835877 1.46997e-11 Final line search alpha, max atom move = 1 1.46997e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2254 | 2.2254 | 2.2254 | 0.0 | 80.71 Neigh | 0.1455 | 0.1455 | 0.1455 | 0.0 | 5.28 Comm | 0.10333 | 0.10333 | 0.10333 | 0.0 | 3.75 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.05 Other | | 0.2811 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 Neighbor list builds = 130 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 : 1266920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266920 -127.75072 -127.75072 125.19844 -70.127632 84.04751 361.67543 -127.75072 0 1267000 -127.75366 -127.75366 -6.4920811 -13.266871 -3.0416241 -3.1677485 -127.75366 0 1267100 -127.7537 -127.7537 -0.47103528 -0.90670324 -0.029838022 -0.47656458 -127.7537 0 1267200 -127.7537 -127.7537 -0.51839219 -0.084757039 -0.64633305 -0.82408648 -127.7537 0 1267300 -127.7537 -127.7537 0.024512034 0.040269551 0.0076023513 0.025664199 -127.7537 0 1267400 -127.7537 -127.7537 0.00066796747 -0.001604855 0.0017448553 0.0018639022 -127.7537 0 1267500 -127.7537 -127.7537 0.0005181629 0.0020903151 0.00097346561 -0.001509292 -127.7537 0 1267530 -127.7537 -127.7537 0.00025592033 0.00080043882 0.00012950049 -0.00016217832 -127.7537 0 Loop time of 0.995416 on 1 procs for 610 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 = -127.750716965 -127.753698366 -127.753698366 Force two-norm initial, final = 0.797684 1.92496e-06 Force max component initial, final = 0.743951 1.64707e-06 Final line search alpha, max atom move = 1 1.64707e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76708 | 0.76708 | 0.76708 | 0.0 | 77.06 Neigh | 0.0927 | 0.0927 | 0.0927 | 0.0 | 9.31 Comm | 0.037746 | 0.037746 | 0.037746 | 0.0 | 3.79 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.07 Other | | 0.09705 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51782 ave 51782 max 51782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51782 Ave neighs/atom = 446.397 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 : 1267530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267530 -127.71156 -127.71156 105.63535 -53.249382 67.294319 302.86112 -127.71156 0 1267600 -127.71359 -127.71359 -45.274228 -44.520896 -67.568875 -23.732915 -127.71359 0 1267700 -127.71363 -127.71363 0.72364199 2.0714295 0.39397971 -0.2944833 -127.71363 0 1267800 -127.71363 -127.71363 -0.83487775 -0.98748985 -0.63273388 -0.88440952 -127.71363 0 1267900 -127.71363 -127.71363 -0.063855222 -0.045044546 -0.067046094 -0.079475026 -127.71363 0 1268000 -127.71363 -127.71363 0.0005267929 0.00018624109 -0.00027287298 0.0016670106 -127.71363 0 1268100 -127.71363 -127.71363 -1.0318623e-05 -6.4701018e-05 1.0154486e-05 2.3590662e-05 -127.71363 0 1268156 -127.71363 -127.71363 -5.7754766e-08 8.1073515e-07 2.9470924e-06 -3.9310918e-06 -127.71363 0 Loop time of 1.72306 on 1 procs for 626 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 = -127.711559831 -127.713632548 -127.713632548 Force two-norm initial, final = 0.664366 1.07915e-08 Force max component initial, final = 0.623145 8.08813e-09 Final line search alpha, max atom move = 1 8.08813e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.405 | 1.405 | 1.405 | 0.0 | 81.54 Neigh | 0.13062 | 0.13062 | 0.13062 | 0.0 | 7.58 Comm | 0.050257 | 0.050257 | 0.050257 | 0.0 | 2.92 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.05 Other | | 0.1362 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51806 ave 51806 max 51806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51806 Ave neighs/atom = 446.603 Neighbor list builds = 80 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268156 -127.68222 -127.68222 80.238523 -39.07405 49.760334 230.02929 -127.68222 0 1268200 -127.68334 -127.68334 -4.0312977 -7.1332515 -9.128432 4.1677903 -127.68334 0 1268300 -127.68341 -127.68341 -0.015274418 0.038096472 -0.024260801 -0.059658924 -127.68341 0 1268400 -127.68341 -127.68341 0.0635471 0.10838579 -0.014372587 0.096628097 -127.68341 0 1268500 -127.68341 -127.68341 0.14896016 0.072040934 0.21207133 0.16276821 -127.68341 0 1268600 -127.68341 -127.68341 0.017363187 0.0097041821 0.021376372 0.021009006 -127.68341 0 1268700 -127.68341 -127.68341 0.0015674248 0.0021958589 0.003062132 -0.00055571648 -127.68341 0 1268800 -127.68341 -127.68341 0.0053849503 0.004674841 0.0079444838 0.0035355259 -127.68341 0 1268900 -127.68341 -127.68341 -0.00011179649 0.00034751633 -0.00022329233 -0.00045961347 -127.68341 0 1269000 -127.68341 -127.68341 -4.0100821e-07 -3.9341458e-07 -3.533169e-07 -4.5629314e-07 -127.68341 0 1269100 -127.68341 -127.68341 -5.2303747e-09 1.7821046e-08 -1.7623658e-08 -1.5888512e-08 -127.68341 0 1269149 -127.68341 -127.68341 1.0914732e-08 1.7983197e-08 -2.730441e-08 4.2065407e-08 -127.68341 0 Loop time of 3.10137 on 1 procs for 993 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 = -127.682216048 -127.683411971 -127.683411971 Force two-norm initial, final = 0.503373 1.10232e-10 Force max component initial, final = 0.473405 8.65703e-11 Final line search alpha, max atom move = 1 8.65703e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5062 | 2.5062 | 2.5062 | 0.0 | 80.81 Neigh | 0.08753 | 0.08753 | 0.08753 | 0.0 | 2.82 Comm | 0.1485 | 0.1485 | 0.1485 | 0.0 | 4.79 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.04 Other | | 0.3577 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51774 ave 51774 max 51774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51774 Ave neighs/atom = 446.328 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 : 1269149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269149 -127.66323 -127.66323 49.492089 -28.966677 30.269145 147.1738 -127.66323 0 1269200 -127.66371 -127.66371 -3.5132112 -13.091072 7.5793788 -5.0279401 -127.66371 0 1269300 -127.66374 -127.66374 -0.052789029 -0.25332537 -0.026942641 0.12190092 -127.66374 0 1269400 -127.66374 -127.66374 -0.0014921263 -0.01223098 0.041322213 -0.033567612 -127.66374 0 1269500 -127.66374 -127.66374 0.0061272891 0.0094324778 -0.0033344165 0.012283806 -127.66374 0 1269600 -127.66374 -127.66374 2.2950781e-05 7.2606894e-05 -5.0938378e-05 4.7183827e-05 -127.66374 0 1269700 -127.66374 -127.66374 -1.4810934e-08 -5.4000269e-08 5.9410693e-09 3.6263981e-09 -127.66374 0 1269774 -127.66374 -127.66374 8.0495435e-10 1.8594238e-10 -2.5888351e-11 2.254809e-09 -127.66374 0 Loop time of 1.34995 on 1 procs for 625 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 = -127.663233297 -127.663735653 -127.663735653 Force two-norm initial, final = 0.323 5.68791e-12 Force max component initial, final = 0.302943 4.64126e-12 Final line search alpha, max atom move = 1 4.64126e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.036 | 1.036 | 1.036 | 0.0 | 76.74 Neigh | 0.094483 | 0.094483 | 0.094483 | 0.0 | 7.00 Comm | 0.066787 | 0.066787 | 0.066787 | 0.0 | 4.95 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.05 Other | | 0.1517 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51766 ave 51766 max 51766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51766 Ave neighs/atom = 446.259 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 : 1269774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269774 -127.65482 -127.65482 23.327893 -10.61794 13.716317 66.8853 -127.65482 0 1269800 -127.65491 -127.65491 -1.3108186 -2.3057588 3.8962312 -5.5229281 -127.65491 0 1269900 -127.65492 -127.65492 0.049688073 0.038435694 0.17212347 -0.061494941 -127.65492 0 1270000 -127.65492 -127.65492 -0.012019377 0.010781563 -0.049248983 0.0024092898 -127.65492 0 1270076 -127.65492 -127.65492 -0.00092599136 -0.001820961 0.0027458893 -0.0037029024 -127.65492 0 Loop time of 0.908214 on 1 procs for 302 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 = -127.654819228 -127.654923335 -127.654923335 Force two-norm initial, final = 0.145838 2.29199e-05 Force max component initial, final = 0.137693 7.62295e-06 Final line search alpha, max atom move = 1 7.62295e-06 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73543 | 0.73543 | 0.73543 | 0.0 | 80.98 Neigh | 0.049653 | 0.049653 | 0.049653 | 0.0 | 5.47 Comm | 0.041377 | 0.041377 | 0.041377 | 0.0 | 4.56 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.04 Other | | 0.08134 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51830 ave 51830 max 51830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51830 Ave neighs/atom = 446.81 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270076 -127.65697 -127.65697 -4.9821594 2.4725375 -2.8817267 -14.537289 -127.65697 0 1270100 -127.65698 -127.65698 -0.08874301 -0.10654048 0.70121149 -0.86090004 -127.65698 0 1270200 -127.65698 -127.65698 -0.086181384 0.0083399097 -0.12508199 -0.14180208 -127.65698 0 1270300 -127.65698 -127.65698 -0.056461233 -0.060190481 -0.069620657 -0.03957256 -127.65698 0 1270400 -127.65698 -127.65698 0.0009110628 0.0038777518 0.0019881535 -0.0031327169 -127.65698 0 1270500 -127.65698 -127.65698 -2.7592161e-05 -0.00011362221 -4.0738535e-05 7.1584258e-05 -127.65698 0 1270600 -127.65698 -127.65698 5.5839253e-09 1.2043045e-07 -3.5668473e-07 2.5300606e-07 -127.65698 0 1270667 -127.65698 -127.65698 -5.5136107e-09 -3.7556033e-09 -6.1616072e-09 -6.6236217e-09 -127.65698 0 Loop time of 1.28369 on 1 procs for 591 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 = -127.656970984 -127.656975861 -127.656975861 Force two-norm initial, final = 0.0316841 2.34038e-11 Force max component initial, final = 0.0299289 1.36365e-11 Final line search alpha, max atom move = 1 1.36365e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 84.92 Neigh | 0.020691 | 0.020691 | 0.020691 | 0.0 | 1.61 Comm | 0.041328 | 0.041328 | 0.041328 | 0.0 | 3.22 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.05 Other | | 0.1308 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51849 ave 51849 max 51849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51849 Ave neighs/atom = 446.974 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270667 -127.66973 -127.66973 -33.08073 15.541258 -19.528649 -95.254798 -127.66973 0 1270700 -127.66993 -127.66993 0.69420074 0.5720279 0.53562076 0.97495355 -127.66993 0 1270800 -127.66994 -127.66994 -0.0096496386 -0.45379913 1.5254612 -1.100611 -127.66994 0 1270900 -127.66994 -127.66994 0.24947018 1.0784001 -0.086788187 -0.2432014 -127.66994 0 1271000 -127.66994 -127.66994 0.019659306 0.24078041 0.044968973 -0.22677147 -127.66994 0 1271100 -127.66994 -127.66994 0.038277789 0.091290154 0.018033186 0.0055100265 -127.66994 0 1271200 -127.66994 -127.66994 0.052439293 0.06374342 0.038037711 0.055536746 -127.66994 0 1271300 -127.66994 -127.66994 0.0011346437 0.0019338379 0.0013846091 8.5484078e-05 -127.66994 0 1271400 -127.66994 -127.66994 -0.0070738607 -0.012975437 0.0019429014 -0.010189047 -127.66994 0 1271500 -127.66994 -127.66994 -1.1232402e-07 -1.4425215e-06 -4.5986791e-07 1.5654173e-06 -127.66994 0 1271501 -127.66994 -127.66994 1.7884603e-07 7.7132727e-07 2.4080308e-07 -4.7559225e-07 -127.66994 0 Loop time of 1.96163 on 1 procs for 834 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 = -127.669730069 -127.669941855 -127.669941855 Force two-norm initial, final = 0.207612 3.47501e-09 Force max component initial, final = 0.196105 1.58781e-09 Final line search alpha, max atom move = 1 1.58781e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5561 | 1.5561 | 1.5561 | 0.0 | 79.33 Neigh | 0.11372 | 0.11372 | 0.11372 | 0.0 | 5.80 Comm | 0.07234 | 0.07234 | 0.07234 | 0.0 | 3.69 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.05 Other | | 0.2182 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51893 ave 51893 max 51893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51893 Ave neighs/atom = 447.353 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 : 1271501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271501 -127.69302 -127.69302 -54.957629 31.960999 -31.62442 -165.20947 -127.69302 0 1271600 -127.6937 -127.6937 0.50995898 0.74386505 0.29681585 0.48919604 -127.6937 0 1271700 -127.69371 -127.69371 0.33670146 0.0069062159 0.79418302 0.20901515 -127.69371 0 1271800 -127.69371 -127.69371 -0.36160945 -0.68788076 0.22824831 -0.6251959 -127.69371 0 1271900 -127.69371 -127.69371 0.032522188 -0.0089041263 0.090914125 0.015556564 -127.69371 0 1272000 -127.69371 -127.69371 0.0022052869 0.0022116155 0.0014424965 0.0029617487 -127.69371 0 1272030 -127.69371 -127.69371 2.5537685e-05 -0.0014246223 -7.2620673e-05 0.001573856 -127.69371 0 Loop time of 1.26675 on 1 procs for 529 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.693023177 -127.69370662 -127.69370662 Force two-norm initial, final = 0.361577 4.3934e-06 Force max component initial, final = 0.340096 3.23995e-06 Final line search alpha, max atom move = 1 3.23995e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0219 | 1.0219 | 1.0219 | 0.0 | 80.67 Neigh | 0.11791 | 0.11791 | 0.11791 | 0.0 | 9.31 Comm | 0.031733 | 0.031733 | 0.031733 | 0.0 | 2.51 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.04 Other | | 0.09459 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51894 ave 51894 max 51894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51894 Ave neighs/atom = 447.362 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272030 -127.72641 -127.72641 -81.855068 41.683112 -50.40101 -236.84731 -127.72641 0 1272100 -127.72778 -127.72778 -4.9068946 11.661816 -17.831244 -8.5512558 -127.72778 0 1272200 -127.72782 -127.72782 5.3540431 2.5526239 3.3614446 10.148061 -127.72782 0 1272300 -127.72782 -127.72782 -0.14561563 -0.34639315 -0.38336615 0.2929124 -127.72782 0 1272400 -127.72782 -127.72782 0.012905076 0.08668729 -0.048721233 0.00074917209 -127.72782 0 1272500 -127.72782 -127.72782 -0.0042664995 -0.01907914 0.017457765 -0.011178124 -127.72782 0 1272600 -127.72782 -127.72782 -0.013663692 -0.028887328 0.0025499188 -0.014653668 -127.72782 0 1272700 -127.72782 -127.72782 0.0056239077 0.026113881 0.0054647348 -0.014706893 -127.72782 0 1272800 -127.72782 -127.72782 -0.00014002277 0.0002602574 -0.00046245555 -0.00021787017 -127.72782 0 1272900 -127.72782 -127.72782 7.2260078e-06 1.1843595e-05 4.8746293e-06 4.9597993e-06 -127.72782 0 1273000 -127.72782 -127.72782 -5.7615786e-08 -1.2499761e-08 -9.6427326e-08 -6.3920272e-08 -127.72782 0 1273100 -127.72782 -127.72782 -7.5933779e-08 -9.2723506e-08 -5.8464475e-08 -7.6613356e-08 -127.72782 0 1273155 -127.72782 -127.72782 8.2043509e-09 1.5972464e-08 5.4734045e-09 3.1671838e-09 -127.72782 0 Loop time of 2.21908 on 1 procs for 1125 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 = -127.726413786 -127.727821127 -127.727821127 Force two-norm initial, final = 0.51855 3.81738e-11 Force max component initial, final = 0.4875 3.28677e-11 Final line search alpha, max atom move = 1 3.28677e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7305 | 1.7305 | 1.7305 | 0.0 | 77.98 Neigh | 0.17104 | 0.17104 | 0.17104 | 0.0 | 7.71 Comm | 0.080372 | 0.080372 | 0.080372 | 0.0 | 3.62 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.06 Other | | 0.2356 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51942 ave 51942 max 51942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51942 Ave neighs/atom = 447.776 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273155 -127.76904 -127.76904 -103.07891 54.306501 -66.561087 -296.98216 -127.76904 0 1273200 -127.77114 -127.77114 -3.5278759 -6.4781932 -0.92483555 -3.180599 -127.77114 0 1273300 -127.77129 -127.77129 0.53611353 0.55749376 0.62528011 0.42556671 -127.77129 0 1273400 -127.77129 -127.77129 0.30373419 0.17606866 0.13922194 0.59591195 -127.77129 0 1273500 -127.77129 -127.77129 0.0068370027 0.011323105 -0.015783779 0.024971682 -127.77129 0 1273600 -127.77129 -127.77129 1.8049878e-05 -0.00020701759 -1.4099253e-06 0.00026257715 -127.77129 0 1273700 -127.77129 -127.77129 -5.4523983e-05 6.5408688e-05 -4.0464842e-06 -0.00022493415 -127.77129 0 1273800 -127.77129 -127.77129 7.7442167e-06 9.3929908e-06 1.1772452e-05 2.0672072e-06 -127.77129 0 1273900 -127.77129 -127.77129 -1.6053328e-08 3.1918275e-07 -3.3609421e-07 -3.1248519e-08 -127.77129 0 1273995 -127.77129 -127.77129 -8.6984044e-09 -1.4746983e-08 -4.8088908e-09 -6.5393396e-09 -127.77129 0 Loop time of 2.11986 on 1 procs for 840 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 = -127.769039822 -127.771292862 -127.771292862 Force two-norm initial, final = 0.652321 3.61679e-11 Force max component initial, final = 0.611149 3.03375e-11 Final line search alpha, max atom move = 1 3.03375e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6952 | 1.6952 | 1.6952 | 0.0 | 79.97 Neigh | 0.17004 | 0.17004 | 0.17004 | 0.0 | 8.02 Comm | 0.080317 | 0.080317 | 0.080317 | 0.0 | 3.79 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.016588 | 0.016588 | 0.016588 | 0.0 | 0.78 Other | | 0.1575 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51918 ave 51918 max 51918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51918 Ave neighs/atom = 447.569 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273995 -127.81918 -127.81918 -118.14243 64.490658 -81.141704 -337.77624 -127.81918 0 1274000 -127.82111 -127.82111 62.810034 213.12515 121.38526 -146.08031 -127.82111 0 1274100 -127.82221 -127.82221 0.55544927 1.0624173 2.0960542 -1.4921237 -127.82221 0 1274200 -127.82223 -127.82223 -0.024535259 1.2473601 -0.14128264 -1.1796832 -127.82223 0 1274300 -127.82223 -127.82223 -0.61284201 -0.98829466 -0.32461143 -0.52561993 -127.82223 0 1274400 -127.82223 -127.82223 0.0027071184 0.0039337293 -0.0038482726 0.0080358986 -127.82223 0 1274500 -127.82223 -127.82223 -0.00017029963 -0.00018470931 1.5902464e-05 -0.00034209205 -127.82223 0 1274516 -127.82223 -127.82223 0.00051016474 0.0001572802 0.00073346389 0.00063975013 -127.82223 0 Loop time of 1.18792 on 1 procs for 521 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 = -127.819179121 -127.822226152 -127.822226152 Force two-norm initial, final = 0.745806 2.04035e-06 Force max component initial, final = 0.69492 1.50863e-06 Final line search alpha, max atom move = 1 1.50863e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92931 | 0.92931 | 0.92931 | 0.0 | 78.23 Neigh | 0.10469 | 0.10469 | 0.10469 | 0.0 | 8.81 Comm | 0.032526 | 0.032526 | 0.032526 | 0.0 | 2.74 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.04 Other | | 0.1207 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51981 ave 51981 max 51981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51981 Ave neighs/atom = 448.112 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 : 1274516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274516 -127.87356 -127.87356 -125.23714 78.401568 -93.558148 -360.55484 -127.87356 0 1274600 -127.87696 -127.87696 -11.72252 -10.304233 -7.4319273 -17.431401 -127.87696 0 1274700 -127.87704 -127.87704 -0.7722077 -2.6460038 -0.36402698 0.69340771 -127.87704 0 1274800 -127.87704 -127.87704 0.23960132 0.23895685 0.043860757 0.43598634 -127.87704 0 1274900 -127.87704 -127.87704 -0.54098051 -0.53288339 -0.7848967 -0.30516143 -127.87704 0 1275000 -127.87704 -127.87704 -0.014727566 -0.02050993 -0.010162766 -0.013510003 -127.87704 0 1275100 -127.87704 -127.87704 0.00026525513 0.0013626361 -0.0024329084 0.0018660377 -127.87704 0 1275200 -127.87704 -127.87704 0.0057715892 0.0074456805 0.0069743977 0.0028946895 -127.87704 0 1275300 -127.87704 -127.87704 1.2292946e-05 6.0471921e-06 1.5300803e-05 1.5530843e-05 -127.87704 0 1275400 -127.87704 -127.87704 -1.7857534e-11 -2.2499239e-09 -2.1413016e-09 4.3376529e-09 -127.87704 0 1275415 -127.87704 -127.87704 5.4799902e-09 7.266651e-09 5.1718776e-09 4.0014419e-09 -127.87704 0 Loop time of 2.41091 on 1 procs for 899 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 = -127.873558779 -127.877036842 -127.877036842 Force two-norm initial, final = 0.802908 2.03531e-11 Force max component initial, final = 0.741565 1.49389e-11 Final line search alpha, max atom move = 1 1.49389e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8782 | 1.8782 | 1.8782 | 0.0 | 77.90 Neigh | 0.13859 | 0.13859 | 0.13859 | 0.0 | 5.75 Comm | 0.12717 | 0.12717 | 0.12717 | 0.0 | 5.27 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.04 Other | | 0.2657 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52015 ave 52015 max 52015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52015 Ave neighs/atom = 448.405 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275415 -127.92627 -127.92627 -116.15745 92.057554 -103.4546 -337.07531 -127.92627 0 1275500 -127.92931 -127.92931 -0.11415925 -0.57286205 -16.886968 17.117352 -127.92931 0 1275600 -127.92943 -127.92943 0.70792666 -2.2930814 2.6281365 1.7887249 -127.92943 0 1275700 -127.92943 -127.92943 -0.11090776 -0.30589633 -0.097967898 0.071140958 -127.92943 0 1275800 -127.92943 -127.92943 -0.00047594763 0.096996035 -0.05691435 -0.041509528 -127.92943 0 1275834 -127.92943 -127.92943 0.0055907814 -0.016644839 0.013997092 0.019420091 -127.92943 0 Loop time of 1.1702 on 1 procs for 419 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 = -127.926270032 -127.929434085 -127.929434085 Force two-norm initial, final = 0.768381 6.61033e-05 Force max component initial, final = 0.693062 3.99324e-05 Final line search alpha, max atom move = 1 3.99324e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71429 | 0.71429 | 0.71429 | 0.0 | 61.04 Neigh | 0.29705 | 0.29705 | 0.29705 | 0.0 | 25.38 Comm | 0.035226 | 0.035226 | 0.035226 | 0.0 | 3.01 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.04 Other | | 0.1231 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52015 ave 52015 max 52015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52015 Ave neighs/atom = 448.405 Neighbor list builds = 168 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275834 -127.96822 -127.96822 -92.566511 99.544691 -109.66542 -267.5788 -127.96822 0 1275900 -127.97011 -127.97011 0.066910928 4.6658746 1.661394 -6.1265359 -127.97011 0 1276000 -127.97018 -127.97018 0.13346686 0.37922783 -0.54436926 0.56554202 -127.97018 0 1276100 -127.97019 -127.97019 0.10759561 0.41812014 -0.33683614 0.24150284 -127.97019 0 1276200 -127.97019 -127.97019 -0.0091267084 0.023999626 -0.056704953 0.0053252017 -127.97019 0 1276300 -127.97019 -127.97019 0.00028394977 -0.0015757807 0.0010648174 0.0013628126 -127.97019 0 1276400 -127.97019 -127.97019 8.9034424e-05 0.00021604901 0.0004865005 -0.00043544624 -127.97019 0 1276500 -127.97019 -127.97019 -1.4982293e-05 -1.8756265e-05 -1.1560908e-05 -1.4629704e-05 -127.97019 0 1276600 -127.97019 -127.97019 -8.4826498e-08 -7.3349516e-07 6.5849559e-07 -1.7947993e-07 -127.97019 0 1276640 -127.97019 -127.97019 1.3298901e-09 6.7552937e-10 4.693144e-09 -1.3790032e-09 -127.97019 0 Loop time of 2.08204 on 1 procs for 806 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 = -127.968222686 -127.970185589 -127.970185589 Force two-norm initial, final = 0.642875 1.65067e-11 Force max component initial, final = 0.550018 9.64628e-12 Final line search alpha, max atom move = 1 9.64628e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5517 | 1.5517 | 1.5517 | 0.0 | 74.53 Neigh | 0.21943 | 0.21943 | 0.21943 | 0.0 | 10.54 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 5.22 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.05 Other | | 0.2009 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276640 -127.98758 -127.98758 -40.013979 107.11795 -105.41901 -121.74088 -127.98758 0 1276700 -127.988 -127.988 -2.5067881 -1.2202164 -3.5615839 -2.7385641 -127.988 0 1276800 -127.98802 -127.98802 0.50706586 0.17662264 0.70716873 0.63740622 -127.98802 0 1276900 -127.98802 -127.98802 -0.38637263 -0.19593872 -0.42441726 -0.53876191 -127.98802 0 1277000 -127.98802 -127.98802 -0.054231926 0.19405198 -0.17194099 -0.18480676 -127.98802 0 1277100 -127.98802 -127.98802 0.027144049 0.02247496 0.038798441 0.020158745 -127.98802 0 1277200 -127.98802 -127.98802 0.0014003677 0.0019611759 0.0010637372 0.0011761901 -127.98802 0 1277300 -127.98802 -127.98802 8.553071e-06 3.4819679e-06 1.6135849e-05 6.0413958e-06 -127.98802 0 1277400 -127.98802 -127.98802 4.0818645e-07 5.4344199e-07 4.9227573e-07 1.8884162e-07 -127.98802 0 1277500 -127.98802 -127.98802 -3.659145e-09 -4.6974297e-09 -4.8013354e-09 -1.4786698e-09 -127.98802 0 1277530 -127.98802 -127.98802 -6.8130602e-10 4.8368398e-10 -1.0532105e-10 -2.422281e-09 -127.98802 0 Loop time of 2.00943 on 1 procs for 890 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 = -127.987582767 -127.988015813 -127.988015813 Force two-norm initial, final = 0.402232 6.88198e-12 Force max component initial, final = 0.25019 4.97822e-12 Final line search alpha, max atom move = 1 4.97822e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.613 | 1.613 | 1.613 | 0.0 | 80.27 Neigh | 0.068479 | 0.068479 | 0.068479 | 0.0 | 3.41 Comm | 0.068661 | 0.068661 | 0.068661 | 0.0 | 3.42 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.05 Other | | 0.258 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52034 ave 52034 max 52034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52034 Ave neighs/atom = 448.569 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 : 1277530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277530 -127.9736 -127.9736 35.919033 106.1883 -90.699865 92.268667 -127.9736 0 1277600 -127.97383 -127.97383 0.051817409 1.2338418 0.15216935 -1.2305589 -127.97383 0 1277700 -127.97384 -127.97384 0.20371153 0.94563348 0.1589709 -0.49346978 -127.97384 0 1277800 -127.97384 -127.97384 -0.20806117 -0.062020686 -0.43763115 -0.12453169 -127.97384 0 1277900 -127.97384 -127.97384 -0.0014326478 -0.0020549887 -0.00088883013 -0.0013541247 -127.97384 0 1278000 -127.97384 -127.97384 4.3569817e-08 -1.1546047e-07 -2.2926251e-07 4.7543243e-07 -127.97384 0 1278100 -127.97384 -127.97384 3.3493724e-09 1.2337307e-09 5.4448989e-10 8.2698965e-09 -127.97384 0 1278136 -127.97384 -127.97384 4.5254299e-10 9.0645852e-10 4.4517698e-10 5.9934692e-12 -127.97384 0 Loop time of 1.84505 on 1 procs for 606 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.973598802 -127.973839267 -127.973839267 Force two-norm initial, final = 0.347117 4.05095e-12 Force max component initial, final = 0.218209 1.86259e-12 Final line search alpha, max atom move = 1 1.86259e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 80.37 Neigh | 0.12112 | 0.12112 | 0.12112 | 0.0 | 6.56 Comm | 0.10745 | 0.10745 | 0.10745 | 0.0 | 5.82 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.04 Other | | 0.1326 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52026 ave 52026 max 52026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52026 Ave neighs/atom = 448.5 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 : 1278136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278136 -127.92324 -127.92324 121.76381 94.146412 -67.195394 338.34042 -127.92324 0 1278200 -127.9259 -127.9259 2.3190547 3.090465 1.293002 2.5736971 -127.9259 0 1278300 -127.92598 -127.92598 0.41281724 0.6646778 0.3056668 0.2681071 -127.92598 0 1278400 -127.92598 -127.92598 0.25087342 0.47003036 -0.28032223 0.56291215 -127.92598 0 1278500 -127.92598 -127.92598 -0.019233004 -0.12488086 -0.01902537 0.086207218 -127.92598 0 1278600 -127.92598 -127.92598 -0.039384894 -0.10791242 0.0075194765 -0.017761738 -127.92598 0 1278700 -127.92598 -127.92598 -0.021971719 -0.010314257 -0.019815305 -0.035785595 -127.92598 0 1278800 -127.92598 -127.92598 -0.00049178405 0.00046216554 -0.0012851448 -0.00065237288 -127.92598 0 1278900 -127.92598 -127.92598 1.9576359e-06 -2.9453613e-05 0.00041103552 -0.00037570899 -127.92598 0 1279000 -127.92598 -127.92598 -2.873148e-06 -3.7053299e-06 -2.3688253e-06 -2.5452887e-06 -127.92598 0 1279062 -127.92598 -127.92598 -2.1473771e-07 -1.9580219e-07 -2.9261848e-07 -1.5579247e-07 -127.92598 0 Loop time of 3.06023 on 1 procs for 926 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 = -127.923240183 -127.925982401 -127.925982401 Force two-norm initial, final = 0.75452 7.93067e-10 Force max component initial, final = 0.695315 6.0156e-10 Final line search alpha, max atom move = 1 6.0156e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4805 | 2.4805 | 2.4805 | 0.0 | 81.05 Neigh | 0.15803 | 0.15803 | 0.15803 | 0.0 | 5.16 Comm | 0.080064 | 0.080064 | 0.080064 | 0.0 | 2.62 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.04 Other | | 0.3402 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51994 ave 51994 max 51994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51994 Ave neighs/atom = 448.224 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 : 1279062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279062 -127.84461 -127.84461 197.39564 73.974049 -40.311994 558.52485 -127.84461 0 1279100 -127.85115 -127.85115 -6.9549806 -2.1361744 -3.9302388 -14.798529 -127.85115 0 1279200 -127.85158 -127.85158 8.1282463 -5.8307293 39.689412 -9.4739435 -127.85158 0 1279300 -127.8516 -127.8516 0.0128609 0.015869961 0.10979203 -0.087079288 -127.8516 0 1279400 -127.8516 -127.8516 -0.23246456 -0.53255901 -0.6275511 0.46271642 -127.8516 0 1279500 -127.8516 -127.8516 0.0015124318 -0.053333539 0.035759393 0.022111442 -127.8516 0 1279600 -127.8516 -127.8516 -8.7632273e-06 -0.00034979104 0.00015708127 0.00016642009 -127.8516 0 1279700 -127.8516 -127.8516 -5.3001259e-06 1.0152319e-05 -2.1220784e-06 -2.3930618e-05 -127.8516 0 1279800 -127.8516 -127.8516 8.7566161e-10 -9.1644599e-09 -1.999684e-08 3.1788285e-08 -127.8516 0 1279884 -127.8516 -127.8516 2.1079758e-08 2.3261836e-08 1.4067083e-08 2.5910357e-08 -127.8516 0 Loop time of 2.58633 on 1 procs for 822 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 = -127.844609936 -127.851604678 -127.851604678 Force two-norm initial, final = 1.1943 8.00455e-11 Force max component initial, final = 1.1481 5.32564e-11 Final line search alpha, max atom move = 1 5.32564e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9843 | 1.9843 | 1.9843 | 0.0 | 76.72 Neigh | 0.26 | 0.26 | 0.26 | 0.0 | 10.05 Comm | 0.097599 | 0.097599 | 0.097599 | 0.0 | 3.77 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.04 Other | | 0.2431 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 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 : 1279884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279884 -127.75185 -127.75185 241.31438 41.496696 -21.440836 703.88727 -127.75185 0 1279900 -127.76086 -127.76086 -17.113745 -144.30887 -45.993787 138.96142 -127.76086 0 1280000 -127.76235 -127.76235 0.40165372 -0.038631588 -0.015305925 1.2588987 -127.76235 0 1280100 -127.76238 -127.76238 -0.50499616 -1.2229955 2.4278671 -2.7198601 -127.76238 0 1280200 -127.76238 -127.76238 0.027959418 -0.072549541 0.45519052 -0.29876273 -127.76238 0 1280300 -127.76238 -127.76238 -0.057324131 -0.066523374 -0.006021846 -0.099427174 -127.76238 0 1280400 -127.76238 -127.76238 -0.010711044 -0.054300383 -0.048910446 0.071077697 -127.76238 0 1280500 -127.76238 -127.76238 -0.031676481 -0.056299307 -0.034699552 -0.0040305824 -127.76238 0 1280600 -127.76238 -127.76238 -0.00060176281 -0.024812167 -0.021282463 0.044289342 -127.76238 0 1280700 -127.76238 -127.76238 -0.0028859052 0.0010410244 -0.0019299514 -0.0077687886 -127.76238 0 1280800 -127.76238 -127.76238 -0.00046339035 0.0016556073 0.00021793472 -0.0032637131 -127.76238 0 1280900 -127.76238 -127.76238 -0.00013672608 1.3389374e-05 -0.00010546085 -0.00031810677 -127.76238 0 1281000 -127.76238 -127.76238 -2.7976183e-05 -2.9320492e-05 -3.487052e-05 -1.9737538e-05 -127.76238 0 1281052 -127.76238 -127.76238 -2.6266867e-09 -5.3718926e-09 -2.7631909e-09 2.5502345e-10 -127.76238 0 Loop time of 2.80129 on 1 procs for 1168 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.75185239 -127.762382805 -127.762382805 Force two-norm initial, final = 1.49169 1.84313e-11 Force max component initial, final = 1.44749 1.10536e-11 Final line search alpha, max atom move = 1 1.10536e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1143 | 2.1143 | 2.1143 | 0.0 | 75.48 Neigh | 0.29294 | 0.29294 | 0.29294 | 0.0 | 10.46 Comm | 0.13526 | 0.13526 | 0.13526 | 0.0 | 4.83 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.04 Other | | 0.2572 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281052 -127.65719 -127.65719 255.87116 12.349135 -3.7717981 759.03613 -127.65719 0 1281100 -127.66856 -127.66856 -33.417846 -50.907239 -22.825202 -26.521096 -127.66856 0 1281200 -127.66911 -127.66911 0.52104107 0.78507307 0.98270436 -0.20465424 -127.66911 0 1281300 -127.66913 -127.66913 -0.13207369 -0.015013443 0.62346521 -1.0046728 -127.66913 0 1281400 -127.66914 -127.66914 -0.76533079 -1.719721 0.3082856 -0.88455696 -127.66914 0 1281500 -127.66914 -127.66914 -0.01926455 -0.0081834224 -0.049797568 0.00018733967 -127.66914 0 1281600 -127.66914 -127.66914 -0.047227739 -0.092866427 -0.089076468 0.040259676 -127.66914 0 1281700 -127.66914 -127.66914 0.0091777808 0.0013271994 0.019667261 0.0065388824 -127.66914 0 1281800 -127.66914 -127.66914 0.0030342903 -0.0078052513 0.012583392 0.0043247303 -127.66914 0 1281900 -127.66914 -127.66914 -1.2506999e-05 -2.1343909e-05 6.7666329e-06 -2.294372e-05 -127.66914 0 1281976 -127.66914 -127.66914 -1.3279334e-09 8.4822582e-09 1.2116962e-08 -2.458302e-08 -127.66914 0 Loop time of 2.18187 on 1 procs for 924 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 = -127.657193904 -127.669135626 -127.669135626 Force two-norm initial, final = 1.60546 1.12148e-10 Force max component initial, final = 1.56168 5.05746e-11 Final line search alpha, max atom move = 1 5.05746e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8333 | 1.8333 | 1.8333 | 0.0 | 84.02 Neigh | 0.14039 | 0.14039 | 0.14039 | 0.0 | 6.43 Comm | 0.054209 | 0.054209 | 0.054209 | 0.0 | 2.48 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.05 Other | | 0.1527 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281976 -127.56795 -127.56795 249.58336 -8.5962009 5.3114608 752.03481 -127.56795 0 1282000 -127.57818 -127.57818 -27.935547 -43.995496 -12.137055 -27.674089 -127.57818 0 1282100 -127.57939 -127.57939 -1.9176304 -1.5000898 -6.7133093 2.460508 -127.57939 0 1282200 -127.57944 -127.57944 0.039940994 0.29851591 0.42844994 -0.60714287 -127.57944 0 1282300 -127.57944 -127.57944 -0.35618213 0.72088411 -1.1017799 -0.68765054 -127.57944 0 1282400 -127.57944 -127.57944 0.30523688 0.10152792 0.34742633 0.46675639 -127.57944 0 1282500 -127.57944 -127.57944 0.02087531 0.0025442762 0.037669473 0.022412181 -127.57944 0 1282573 -127.57944 -127.57944 -0.0095463257 -0.0078541728 -0.029019177 0.0082343725 -127.57944 0 Loop time of 1.57545 on 1 procs for 597 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 = -127.567954422 -127.579441042 -127.579441042 Force two-norm initial, final = 1.59013 6.59773e-05 Force max component initial, final = 1.54813 5.97682e-05 Final line search alpha, max atom move = 1 5.97682e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1462 | 1.1462 | 1.1462 | 0.0 | 72.75 Neigh | 0.27819 | 0.27819 | 0.27819 | 0.0 | 17.66 Comm | 0.050585 | 0.050585 | 0.050585 | 0.0 | 3.21 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.05 Other | | 0.09959 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51770 ave 51770 max 51770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51770 Ave neighs/atom = 446.293 Neighbor list builds = 152 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 : 1282573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282573 -127.48759 -127.48759 230.36883 -23.3833 10.120221 704.36957 -127.48759 0 1282600 -127.49683 -127.49683 -5.2175789 -26.959761 -16.618403 27.925427 -127.49683 0 1282700 -127.49754 -127.49754 -2.5096535 -1.1259205 -3.249159 -3.1538809 -127.49754 0 1282800 -127.49754 -127.49754 0.21815078 0.31065413 0.24894747 0.094850752 -127.49754 0 1282900 -127.49755 -127.49755 -0.04986282 -0.07130216 0.019541869 -0.097828168 -127.49755 0 1283000 -127.49755 -127.49755 0.01353847 0.013070196 0.0089109364 0.018634278 -127.49755 0 1283100 -127.49755 -127.49755 -0.004364769 -0.0074161672 -0.0039855217 -0.0016926182 -127.49755 0 1283200 -127.49755 -127.49755 0.00017034453 -0.00068542029 -0.0007534796 0.0019499335 -127.49755 0 1283300 -127.49755 -127.49755 0.00021300548 0.00021160989 0.00022737764 0.00020002891 -127.49755 0 1283332 -127.49755 -127.49755 -0.00033476892 -0.0021474105 0.00056123363 0.00058187011 -127.49755 0 Loop time of 2.7542 on 1 procs for 759 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 = -127.487591404 -127.497546386 -127.497546386 Force two-norm initial, final = 1.48953 4.73679e-06 Force max component initial, final = 1.45081 4.4259e-06 Final line search alpha, max atom move = 1 4.4259e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0312 | 2.0312 | 2.0312 | 0.0 | 73.75 Neigh | 0.27681 | 0.27681 | 0.27681 | 0.0 | 10.05 Comm | 0.079641 | 0.079641 | 0.079641 | 0.0 | 2.89 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.04 Other | | 0.3653 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 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 : 1283332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283332 -127.51959 -127.51959 -55.092585 -12.857017 18.173008 -170.59374 -127.51959 0 1283400 -127.52029 -127.52029 -3.0145694 -8.0405088 -2.4053198 1.4021205 -127.52029 0 1283500 -127.5203 -127.5203 -0.18821249 -0.40967057 -0.26641212 0.11144524 -127.5203 0 1283600 -127.5203 -127.5203 -0.39021162 -0.40380273 -0.54733152 -0.2195006 -127.5203 0 1283700 -127.5203 -127.5203 -0.063399653 -0.14461309 0.042378321 -0.087964193 -127.5203 0 1283800 -127.5203 -127.5203 0.027726321 0.075063732 -0.0077394523 0.015854683 -127.5203 0 1283900 -127.5203 -127.5203 -0.00063698458 -0.011489904 0.0073809391 0.0021980115 -127.5203 0 1284000 -127.5203 -127.5203 -0.0095138347 -0.0076774385 -0.016375315 -0.0044887502 -127.5203 0 1284100 -127.5203 -127.5203 0.00063684477 0.00030241706 -0.00055628834 0.0021644056 -127.5203 0 1284200 -127.5203 -127.5203 0.00026985058 7.9490854e-05 0.00022856893 0.00050149196 -127.5203 0 1284300 -127.5203 -127.5203 0.0011500163 0.0011134311 0.00095676093 0.001379857 -127.5203 0 1284400 -127.5203 -127.5203 1.6504834e-05 0.00094208274 0.0008392835 -0.0017318517 -127.5203 0 1284500 -127.5203 -127.5203 4.9210381e-08 8.4686071e-08 1.2943331e-08 5.000174e-08 -127.5203 0 1284581 -127.5203 -127.5203 3.5397942e-09 1.6437063e-08 1.7513991e-09 -7.5690793e-09 -127.5203 0 Loop time of 2.82038 on 1 procs for 1249 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 = -127.519590277 -127.520302511 -127.520302511 Force two-norm initial, final = 0.363663 3.85958e-11 Force max component initial, final = 0.351568 3.38694e-11 Final line search alpha, max atom move = 1 3.38694e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3196 | 2.3196 | 2.3196 | 0.0 | 82.24 Neigh | 0.11446 | 0.11446 | 0.11446 | 0.0 | 4.06 Comm | 0.090697 | 0.090697 | 0.090697 | 0.0 | 3.22 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.01 Modify | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.06 Other | | 0.2935 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284581 -127.44058 -127.44058 205.41948 -30.380602 15.98363 630.65542 -127.44058 0 1284600 -127.44738 -127.44738 20.338588 -42.120089 49.910585 53.225267 -127.44738 0 1284700 -127.44843 -127.44843 -0.98570885 -1.0763492 -1.2770723 -0.60370503 -127.44843 0 1284800 -127.44845 -127.44845 -0.21057121 -2.2931496 3.7636675 -2.1022316 -127.44845 0 1284900 -127.44846 -127.44846 0.2736296 0.11029696 1.0114302 -0.30083831 -127.44846 0 1285000 -127.44846 -127.44846 -0.43094802 -0.58970406 -0.35788756 -0.34525245 -127.44846 0 1285100 -127.44846 -127.44846 -0.043712776 -0.019545616 -0.0014192958 -0.11017341 -127.44846 0 1285200 -127.44846 -127.44846 0.0024778849 -0.009207426 -0.014200124 0.030841205 -127.44846 0 1285300 -127.44846 -127.44846 -0.023194939 0.068373218 0.097392899 -0.23535093 -127.44846 0 1285400 -127.44846 -127.44846 0.0050293603 -0.011385308 0.011736058 0.014737331 -127.44846 0 1285500 -127.44846 -127.44846 0.00087992112 0.0017414037 0.00018239654 0.00071596313 -127.44846 0 1285510 -127.44846 -127.44846 0.000343267 -0.00054299779 0.0018995217 -0.00032672286 -127.44846 0 Loop time of 2.05261 on 1 procs for 929 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 = -127.44058272 -127.448456513 -127.448456513 Force two-norm initial, final = 1.33387 4.17458e-06 Force max component initial, final = 1.29948 3.91575e-06 Final line search alpha, max atom move = 1 3.91575e-06 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.634 | 1.634 | 1.634 | 0.0 | 79.61 Neigh | 0.18062 | 0.18062 | 0.18062 | 0.0 | 8.80 Comm | 0.069479 | 0.069479 | 0.069479 | 0.0 | 3.38 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.06 Other | | 0.1671 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51700 ave 51700 max 51700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51700 Ave neighs/atom = 445.69 Neighbor list builds = 141 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285510 -127.38108 -127.38108 171.58144 -37.849528 15.210825 537.38301 -127.38108 0 1285600 -127.38687 -127.38687 0.56006251 6.8187874 -2.0606892 -3.0779106 -127.38687 0 1285700 -127.38696 -127.38696 0.93822311 1.454297 -0.62769761 1.98807 -127.38696 0 1285800 -127.38696 -127.38696 0.040216147 0.68911981 -0.79934382 0.23087245 -127.38696 0 1285900 -127.38696 -127.38696 -0.33008745 0.50752239 -0.62696798 -0.87081676 -127.38696 0 1286000 -127.38696 -127.38696 0.019469235 -0.0091869336 0.036212089 0.031382551 -127.38696 0 1286100 -127.38696 -127.38696 0.033983618 0.022993753 0.0035500432 0.075407057 -127.38696 0 1286200 -127.38696 -127.38696 2.7339127e-06 -0.0050001627 0.0096744499 -0.0046660855 -127.38696 0 1286300 -127.38696 -127.38696 3.4259893e-06 -2.0665846e-05 1.427557e-05 1.6668244e-05 -127.38696 0 1286400 -127.38696 -127.38696 -1.6867548e-08 7.2070916e-09 1.5714115e-08 -7.3523851e-08 -127.38696 0 1286500 -127.38696 -127.38696 3.7350331e-10 1.5614956e-09 2.7439656e-10 -7.1538221e-10 -127.38696 0 1286557 -127.38696 -127.38696 2.6460404e-10 6.3119321e-10 9.7092158e-10 -8.0830268e-10 -127.38696 0 Loop time of 2.1934 on 1 procs for 1047 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 = -127.381079151 -127.386958444 -127.386958444 Force two-norm initial, final = 1.13881 3.23022e-12 Force max component initial, final = 1.10784 2.00236e-12 Final line search alpha, max atom move = 1 2.00236e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6823 | 1.6823 | 1.6823 | 0.0 | 76.70 Neigh | 0.12941 | 0.12941 | 0.12941 | 0.0 | 5.90 Comm | 0.13333 | 0.13333 | 0.13333 | 0.0 | 6.08 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.05 Other | | 0.2469 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51692 ave 51692 max 51692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51692 Ave neighs/atom = 445.621 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 : 1286557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286557 -127.33175 -127.33175 140.63315 -37.332736 11.342675 447.8895 -127.33175 0 1286600 -127.3357 -127.3357 -13.602051 -48.862839 -55.201165 63.257851 -127.3357 0 1286700 -127.33588 -127.33588 5.0109472 8.1136329 7.7022356 -0.78302685 -127.33588 0 1286800 -127.33589 -127.33589 0.37294258 0.063763961 -0.23262198 1.2876858 -127.33589 0 1286900 -127.3359 -127.3359 0.0055554929 0.0066033289 -0.043163326 0.053226476 -127.3359 0 1287000 -127.3359 -127.3359 0.0039010691 0.00026045172 0.004918236 0.0065245194 -127.3359 0 1287100 -127.3359 -127.3359 -1.527544e-05 0.0019346748 -0.0025285018 0.00054800068 -127.3359 0 1287200 -127.3359 -127.3359 5.1291776e-06 8.4726291e-06 4.9790263e-06 1.9358773e-06 -127.3359 0 1287294 -127.3359 -127.3359 1.3910603e-06 5.7655433e-06 1.0182533e-06 -2.6106157e-06 -127.3359 0 Loop time of 1.28398 on 1 procs for 737 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 = -127.331749924 -127.335895123 -127.335895123 Force two-norm initial, final = 0.950017 1.33981e-08 Force max component initial, final = 0.923742 1.18959e-08 Final line search alpha, max atom move = 1 1.18959e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94145 | 0.94145 | 0.94145 | 0.0 | 73.32 Neigh | 0.17696 | 0.17696 | 0.17696 | 0.0 | 13.78 Comm | 0.046251 | 0.046251 | 0.046251 | 0.0 | 3.60 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.06 Other | | 0.1183 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51684 ave 51684 max 51684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51684 Ave neighs/atom = 445.552 Neighbor list builds = 140 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 : 1287294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287294 -127.2924 -127.2924 112.07073 -32.760897 10.222016 358.75108 -127.2924 0 1287300 -127.29414 -127.29414 -75.758401 -90.852981 -68.982032 -67.44019 -127.29414 0 1287400 -127.29504 -127.29504 3.8723284 -4.3024145 7.1655889 8.7538108 -127.29504 0 1287500 -127.29509 -127.29509 0.16892078 -0.088553385 -0.74901692 1.3443326 -127.29509 0 1287600 -127.29509 -127.29509 -0.19899128 0.018579021 -0.37964889 -0.23590396 -127.29509 0 1287700 -127.29509 -127.29509 0.0087332607 0.023986023 -0.04081087 0.043024629 -127.29509 0 1287800 -127.29509 -127.29509 -0.0041310063 -0.032019932 0.052300655 -0.032673743 -127.29509 0 1287900 -127.29509 -127.29509 -0.001460462 0.0015136709 -0.0086713355 0.0027762787 -127.29509 0 1288000 -127.29509 -127.29509 0.00084213921 0.00083475657 0.00083077018 0.00086089088 -127.29509 0 1288100 -127.29509 -127.29509 1.3249463e-06 3.5418688e-06 -7.8743938e-07 1.2204094e-06 -127.29509 0 1288200 -127.29509 -127.29509 9.634555e-10 2.0595851e-08 -5.0115993e-08 3.2410509e-08 -127.29509 0 1288219 -127.29509 -127.29509 -3.6118457e-08 -3.8573909e-08 -1.8503533e-08 -5.127793e-08 -127.29509 0 Loop time of 1.74591 on 1 procs for 925 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 = -127.292400352 -127.295089833 -127.295089833 Force two-norm initial, final = 0.761522 1.39496e-10 Force max component initial, final = 0.740171 1.05796e-10 Final line search alpha, max atom move = 1 1.05796e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3667 | 1.3667 | 1.3667 | 0.0 | 78.28 Neigh | 0.11675 | 0.11675 | 0.11675 | 0.0 | 6.69 Comm | 0.066494 | 0.066494 | 0.066494 | 0.0 | 3.81 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.06 Other | | 0.1946 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51682 ave 51682 max 51682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51682 Ave neighs/atom = 445.534 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 : 1288219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288219 -127.26263 -127.26263 85.517075 -25.256453 8.9947964 272.81288 -127.26263 0 1288300 -127.26414 -127.26414 -2.1595379 -3.14784 -1.305935 -2.0248388 -127.26414 0 1288400 -127.2642 -127.2642 -1.0041878 -1.2735094 -1.4551146 -0.28393946 -127.2642 0 1288500 -127.2642 -127.2642 0.44758642 0.70990714 0.48827201 0.1445801 -127.2642 0 1288600 -127.2642 -127.2642 -0.013437667 0.006965479 -0.03258686 -0.014691621 -127.2642 0 1288700 -127.2642 -127.2642 0.00016522526 0.0030813704 0.0014264565 -0.0040121512 -127.2642 0 1288800 -127.2642 -127.2642 -6.3566797e-06 -3.2522847e-05 4.4361019e-05 -3.0908212e-05 -127.2642 0 1288900 -127.2642 -127.2642 -8.308488e-07 -9.424108e-07 -7.0269848e-07 -8.4743711e-07 -127.2642 0 1289000 -127.2642 -127.2642 -4.5909684e-10 -8.607784e-08 1.692254e-07 -8.4524847e-08 -127.2642 0 1289100 -127.2642 -127.2642 4.0916265e-09 1.186294e-09 8.310048e-09 2.7785374e-09 -127.2642 0 1289200 -127.2642 -127.2642 1.9081288e-09 2.5003636e-10 5.9349435e-09 -4.6059355e-10 -127.2642 0 Loop time of 1.84286 on 1 procs for 981 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 = -127.262633755 -127.264201312 -127.264201312 Force two-norm initial, final = 0.579121 1.36456e-11 Force max component initial, final = 0.563033 1.22511e-11 Final line search alpha, max atom move = 1 1.22511e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5192 | 1.5192 | 1.5192 | 0.0 | 82.44 Neigh | 0.075715 | 0.075715 | 0.075715 | 0.0 | 4.11 Comm | 0.063086 | 0.063086 | 0.063086 | 0.0 | 3.42 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.012075 | 0.012075 | 0.012075 | 0.0 | 0.66 Other | | 0.1726 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51628 ave 51628 max 51628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51628 Ave neighs/atom = 445.069 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 : 1289200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289200 -127.24213 -127.24213 58.075749 -19.186568 5.5671325 187.84668 -127.24213 0 1289300 -127.24287 -127.24287 1.6748975 2.4598053 2.2289516 0.33593566 -127.24287 0 1289400 -127.24288 -127.24288 0.15510547 0.25777888 0.57668423 -0.3691467 -127.24288 0 1289500 -127.24288 -127.24288 -0.031072134 0.021075142 -0.0011321336 -0.11315941 -127.24288 0 1289600 -127.24288 -127.24288 -5.2233289e-05 -0.00069044164 0.0022048822 -0.0016711404 -127.24288 0 1289700 -127.24288 -127.24288 -3.5139879e-05 -7.5650309e-05 -7.2432736e-06 -2.2526056e-05 -127.24288 0 1289800 -127.24288 -127.24288 1.2003078e-06 8.8053077e-07 1.3125795e-06 1.407813e-06 -127.24288 0 1289900 -127.24288 -127.24288 -1.3777705e-09 -7.5579256e-09 6.5346989e-09 -3.1100846e-09 -127.24288 0 1289972 -127.24288 -127.24288 1.0947449e-10 2.6187804e-10 4.4150228e-10 -3.7495685e-10 -127.24288 0 Loop time of 1.77885 on 1 procs for 772 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 = -127.242130869 -127.242883483 -127.242883483 Force two-norm initial, final = 0.399025 2.42937e-12 Force max component initial, final = 0.38777 9.11521e-13 Final line search alpha, max atom move = 1 9.11521e-13 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4114 | 1.4114 | 1.4114 | 0.0 | 79.34 Neigh | 0.09928 | 0.09928 | 0.09928 | 0.0 | 5.58 Comm | 0.083697 | 0.083697 | 0.083697 | 0.0 | 4.71 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.05 Other | | 0.1834 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51544 ave 51544 max 51544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51544 Ave neighs/atom = 444.345 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 : 1289972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289972 -127.2306 -127.2306 33.243006 -8.7601119 2.6396962 105.84943 -127.2306 0 1290000 -127.23082 -127.23082 4.2330479 14.366602 -0.93062133 -0.73683682 -127.23082 0 1290100 -127.23084 -127.23084 6.2064051 1.5305812 6.3622799 10.726354 -127.23084 0 1290200 -127.23084 -127.23084 0.012464348 -0.062045289 0.090789954 0.0086483779 -127.23084 0 1290300 -127.23084 -127.23084 0.024743643 0.03971838 0.0099276529 0.024584897 -127.23084 0 1290344 -127.23084 -127.23084 -6.8913791e-05 0.00097955868 -0.0010147208 -0.00017157927 -127.23084 0 Loop time of 0.702825 on 1 procs for 372 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 = -127.230599569 -127.230840856 -127.230840856 Force two-norm initial, final = 0.224383 3.71736e-06 Force max component initial, final = 0.218539 2.0952e-06 Final line search alpha, max atom move = 1 2.0952e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52354 | 0.52354 | 0.52354 | 0.0 | 74.49 Neigh | 0.099869 | 0.099869 | 0.099869 | 0.0 | 14.21 Comm | 0.023062 | 0.023062 | 0.023062 | 0.0 | 3.28 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.06 Other | | 0.05584 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51571 ave 51571 max 51571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51571 Ave neighs/atom = 444.578 Neighbor list builds = 70 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 : 1290344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290344 -127.228 -127.228 8.2194528 -1.6703138 1.3211912 25.007481 -127.228 0 1290400 -127.22801 -127.22801 0.081682409 0.10047357 -0.055048382 0.19962204 -127.22801 0 1290500 -127.22801 -127.22801 -0.035968681 -0.043878756 -0.052722829 -0.011304459 -127.22801 0 1290600 -127.22801 -127.22801 -0.015315503 0.0069612827 -0.052673915 -0.00023387719 -127.22801 0 1290700 -127.22801 -127.22801 -0.0010716605 0.015182073 -0.015766111 -0.0026309441 -127.22801 0 1290800 -127.22801 -127.22801 -4.7811664e-05 -3.6690884e-05 -5.612638e-05 -5.0617729e-05 -127.22801 0 1290900 -127.22801 -127.22801 -4.7754196e-08 -1.329394e-06 1.9944749e-06 -8.0834342e-07 -127.22801 0 1290908 -127.22801 -127.22801 2.3733931e-09 -7.1550263e-10 1.4905211e-08 -7.0695289e-09 -127.22801 0 Loop time of 1.20279 on 1 procs for 564 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 = -127.227995854 -127.228009709 -127.228009709 Force two-norm initial, final = 0.0530261 1.28755e-10 Force max component initial, final = 0.0516359 3.07772e-11 Final line search alpha, max atom move = 1 3.07772e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 84.85 Neigh | 0.011791 | 0.011791 | 0.011791 | 0.0 | 0.98 Comm | 0.052965 | 0.052965 | 0.052965 | 0.0 | 4.40 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.05 Other | | 0.1168 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51605 ave 51605 max 51605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51605 Ave neighs/atom = 444.871 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 : 1290908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290908 -127.23423 -127.23423 -15.029632 6.0644749 0.64257999 -51.795951 -127.23423 0 1291000 -127.23429 -127.23429 0.045822028 0.21366089 -0.17049395 0.094299145 -127.23429 0 1291100 -127.23429 -127.23429 -0.064590445 -0.053698288 -0.018306595 -0.12176645 -127.23429 0 1291200 -127.23429 -127.23429 -0.016042833 0.0020487219 -0.0018014746 -0.048375747 -127.23429 0 1291300 -127.23429 -127.23429 0.016349402 0.0077127229 -0.0025131579 0.043848642 -127.23429 0 1291400 -127.23429 -127.23429 9.9807801e-06 1.6177829e-05 1.5138134e-05 -1.3736229e-06 -127.23429 0 1291500 -127.23429 -127.23429 9.259759e-07 1.2570633e-06 1.6252762e-06 -1.0441175e-07 -127.23429 0 1291600 -127.23429 -127.23429 -5.2334444e-09 -9.2263983e-09 -1.620501e-09 -4.8534341e-09 -127.23429 0 1291700 -127.23429 -127.23429 -2.5304703e-09 3.3773972e-09 -8.1765968e-10 -1.0151148e-08 -127.23429 0 1291728 -127.23429 -127.23429 -3.8392731e-09 -2.4121055e-09 -1.1216044e-08 2.1103299e-09 -127.23429 0 Loop time of 1.64954 on 1 procs for 820 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 = -127.234225585 -127.234287137 -127.234287137 Force two-norm initial, final = 0.110241 2.63557e-11 Force max component initial, final = 0.106952 2.31586e-11 Final line search alpha, max atom move = 1 2.31586e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4251 | 1.4251 | 1.4251 | 0.0 | 86.39 Neigh | 0.033386 | 0.033386 | 0.033386 | 0.0 | 2.02 Comm | 0.0446 | 0.0446 | 0.0446 | 0.0 | 2.70 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.07 Other | | 0.1452 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51565 ave 51565 max 51565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51565 Ave neighs/atom = 444.526 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 : 1291728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291728 -127.24934 -127.24934 -38.236637 15.586286 -2.1132898 -128.18291 -127.24934 0 1291800 -127.24971 -127.24971 -6.7733977 0.31949835 -21.335107 0.69541526 -127.24971 0 1291900 -127.24972 -127.24972 -0.14248466 -0.8729046 0.64042347 -0.19497285 -127.24972 0 1292000 -127.24972 -127.24972 -0.045182378 -0.11216386 0.013598031 -0.036981303 -127.24972 0 1292100 -127.24972 -127.24972 0.00020937779 -0.00061943938 -0.001693336 0.0029409087 -127.24972 0 1292200 -127.24972 -127.24972 -0.00019141305 -4.5108089e-05 -0.00031308237 -0.00021604869 -127.24972 0 1292300 -127.24972 -127.24972 1.7509054e-07 1.9334021e-07 1.6429967e-07 1.6763174e-07 -127.24972 0 1292322 -127.24972 -127.24972 -6.1678893e-08 -5.7173976e-08 -8.6646973e-08 -4.1215732e-08 -127.24972 0 Loop time of 1.18269 on 1 procs for 594 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 = -127.249342651 -127.24972041 -127.24972041 Force two-norm initial, final = 0.272804 2.69477e-10 Force max component initial, final = 0.264669 1.78888e-10 Final line search alpha, max atom move = 1 1.78888e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98566 | 0.98566 | 0.98566 | 0.0 | 83.34 Neigh | 0.041122 | 0.041122 | 0.041122 | 0.0 | 3.48 Comm | 0.044831 | 0.044831 | 0.044831 | 0.0 | 3.79 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.05 Other | | 0.1103 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51549 ave 51549 max 51549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51549 Ave neighs/atom = 444.388 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 : 1292322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292322 -127.27356 -127.27356 -63.631403 18.456166 -5.9458219 -203.40455 -127.27356 0 1292400 -127.2745 -127.2745 -10.270778 -15.01197 -5.4546904 -10.345675 -127.2745 0 1292500 -127.27453 -127.27453 0.064465069 0.015595663 -0.21101058 0.38881013 -127.27453 0 1292600 -127.27453 -127.27453 -0.047509566 0.21471093 -0.040361116 -0.31687851 -127.27453 0 1292700 -127.27453 -127.27453 0.0030542962 0.003405266 0.0032253812 0.0025322415 -127.27453 0 1292800 -127.27453 -127.27453 -6.4871223e-05 -0.0018759282 0.002694142 -0.0010128275 -127.27453 0 1292900 -127.27453 -127.27453 2.9398706e-08 -3.2188654e-07 2.0134113e-07 2.0874153e-07 -127.27453 0 1293000 -127.27453 -127.27453 2.4933249e-07 2.659456e-07 2.0565812e-07 2.7639376e-07 -127.27453 0 1293093 -127.27453 -127.27453 -5.0038102e-10 -1.2046302e-09 -3.6741388e-09 3.3776259e-09 -127.27453 0 Loop time of 1.78077 on 1 procs for 771 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 = -127.273560865 -127.274526784 -127.274526784 Force two-norm initial, final = 0.431612 1.12165e-11 Force max component initial, final = 0.419936 7.58409e-12 Final line search alpha, max atom move = 1 7.58409e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3666 | 1.3666 | 1.3666 | 0.0 | 76.74 Neigh | 0.14557 | 0.14557 | 0.14557 | 0.0 | 8.17 Comm | 0.10493 | 0.10493 | 0.10493 | 0.0 | 5.89 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.04 Other | | 0.1627 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51605 ave 51605 max 51605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51605 Ave neighs/atom = 444.871 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 : 1293093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293093 -127.30717 -127.30717 -87.809418 22.181894 -9.2760084 -276.33414 -127.30717 0 1293100 -127.30839 -127.30839 -8.3454924 -14.292239 -13.701741 2.9575033 -127.30839 0 1293200 -127.30898 -127.30898 -1.2211422 -10.222115 4.027603 2.531085 -127.30898 0 1293300 -127.30899 -127.30899 0.091246438 -0.21052631 0.52784861 -0.043582982 -127.30899 0 1293400 -127.30899 -127.30899 -0.27648198 -0.32177087 -0.59685267 0.089177608 -127.30899 0 1293500 -127.309 -127.309 0.022396482 0.020563892 0.040925427 0.0057001272 -127.309 0 1293600 -127.309 -127.309 0.0022153433 -0.0086617848 0.014789129 0.00051868531 -127.309 0 1293700 -127.309 -127.309 -0.00080040265 -0.00080970928 -0.00061660774 -0.00097489093 -127.309 0 1293800 -127.309 -127.309 2.847511e-07 9.1669072e-07 -4.0071213e-07 3.382747e-07 -127.309 0 1293900 -127.309 -127.309 2.3385138e-10 1.1932678e-09 -4.3093917e-10 -6.0774513e-11 -127.309 0 1293916 -127.309 -127.309 5.8779039e-09 1.4503354e-08 4.0653288e-09 -9.3497088e-10 -127.309 0 Loop time of 1.61675 on 1 procs for 823 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 = -127.307174963 -127.308995278 -127.308995278 Force two-norm initial, final = 0.58596 3.23944e-11 Force max component initial, final = 0.570394 2.99286e-11 Final line search alpha, max atom move = 1 2.99286e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2948 | 1.2948 | 1.2948 | 0.0 | 80.09 Neigh | 0.096693 | 0.096693 | 0.096693 | 0.0 | 5.98 Comm | 0.093971 | 0.093971 | 0.093971 | 0.0 | 5.81 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.05 Other | | 0.1302 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51637 ave 51637 max 51637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51637 Ave neighs/atom = 445.147 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 : 1293916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293916 -127.35052 -127.35052 -109.76747 27.583334 -9.8870666 -346.99868 -127.35052 0 1294000 -127.35341 -127.35341 -1.325424 2.7142792 -7.4534513 0.76290016 -127.35341 0 1294100 -127.35346 -127.35346 1.9527202 3.7065553 1.3485317 0.80307352 -127.35346 0 1294200 -127.35346 -127.35346 -0.29412556 -0.25958263 0.049016333 -0.67181037 -127.35346 0 1294300 -127.35346 -127.35346 -0.022154473 -0.013563883 -0.012575594 -0.040323941 -127.35346 0 1294400 -127.35346 -127.35346 0.0015609918 0.0028427895 0.0056555732 -0.0038153873 -127.35346 0 1294500 -127.35346 -127.35346 0.0021116307 0.0010123608 0.0036286362 0.001693895 -127.35346 0 1294600 -127.35346 -127.35346 3.5291994e-05 6.7845213e-06 2.9841626e-05 6.9249836e-05 -127.35346 0 1294700 -127.35346 -127.35346 -3.6971242e-09 5.2065431e-09 1.930226e-08 -3.5600175e-08 -127.35346 0 1294765 -127.35346 -127.35346 -4.3140142e-09 -2.9226802e-09 -5.2967496e-09 -4.7226126e-09 -127.35346 0 Loop time of 1.8301 on 1 procs for 849 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 = -127.350524122 -127.353456888 -127.353456888 Force two-norm initial, final = 0.735675 1.61529e-11 Force max component initial, final = 0.716069 1.09272e-11 Final line search alpha, max atom move = 1 1.09272e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 79.01 Neigh | 0.12973 | 0.12973 | 0.12973 | 0.0 | 7.09 Comm | 0.046786 | 0.046786 | 0.046786 | 0.0 | 2.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.04 Other | | 0.2065 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51629 ave 51629 max 51629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51629 Ave neighs/atom = 445.078 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 : 1294765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294765 -127.40395 -127.40395 -132.85517 29.321357 -12.867137 -415.01974 -127.40395 0 1294800 -127.40794 -127.40794 14.992044 42.415583 33.031396 -30.470846 -127.40794 0 1294900 -127.40824 -127.40824 1.9476035 1.3756463 0.4089077 4.0582564 -127.40824 0 1295000 -127.40825 -127.40825 0.57913788 0.93234698 0.089711401 0.71535525 -127.40825 0 1295100 -127.40825 -127.40825 0.1981837 0.28971382 0.17767377 0.12716351 -127.40825 0 1295200 -127.40825 -127.40825 -0.010554597 0.073771801 0.10397969 -0.20941528 -127.40825 0 1295300 -127.40825 -127.40825 -0.012410655 -0.020610542 -0.0045101971 -0.012111224 -127.40825 0 1295400 -127.40825 -127.40825 -0.0090862666 -0.0076598662 -0.014063549 -0.0055353844 -127.40825 0 1295500 -127.40825 -127.40825 0.010136091 -0.00015792555 0.019573197 0.010993 -127.40825 0 1295600 -127.40825 -127.40825 7.061501e-05 5.3437204e-05 8.4789817e-05 7.3618008e-05 -127.40825 0 1295700 -127.40825 -127.40825 -3.6516461e-07 -3.2204287e-07 -7.0378706e-07 -6.9663897e-08 -127.40825 0 1295725 -127.40825 -127.40825 -1.0487356e-08 -8.7036178e-09 -1.378415e-08 -8.9742993e-09 -127.40825 0 Loop time of 2.55847 on 1 procs for 960 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 = -127.403948774 -127.408247067 -127.408247067 Force two-norm initial, final = 0.879463 4.41042e-11 Force max component initial, final = 0.856158 2.84258e-11 Final line search alpha, max atom move = 1 2.84258e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.147 | 2.147 | 2.147 | 0.0 | 83.92 Neigh | 0.10605 | 0.10605 | 0.10605 | 0.0 | 4.15 Comm | 0.065172 | 0.065172 | 0.065172 | 0.0 | 2.55 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.04 Other | | 0.239 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 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 : 1295725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295725 -127.46766 -127.46766 -154.09165 28.397468 -13.523446 -477.14897 -127.46766 0 1295800 -127.47336 -127.47336 -6.891737 -13.439474 -3.316958 -3.9187791 -127.47336 0 1295900 -127.47349 -127.47349 2.7639326 7.1123149 -3.9443512 5.1238341 -127.47349 0 1296000 -127.47349 -127.47349 0.3683791 -0.18045099 0.48167915 0.80390912 -127.47349 0 1296100 -127.47349 -127.47349 0.099976478 0.036507973 0.15851042 0.10491105 -127.47349 0 1296200 -127.47349 -127.47349 -0.028565058 -0.019491837 -0.021216866 -0.044986472 -127.47349 0 1296300 -127.47349 -127.47349 -0.0016832762 -0.0078261989 -0.0089296271 0.011705997 -127.47349 0 1296400 -127.47349 -127.47349 0.0021343058 0.0033964834 0.0027600736 0.00024636047 -127.47349 0 1296500 -127.47349 -127.47349 1.3361951e-07 1.6116109e-07 1.72758e-07 6.6939447e-08 -127.47349 0 1296555 -127.47349 -127.47349 -3.7884534e-08 -2.567773e-08 -2.6587562e-08 -6.138831e-08 -127.47349 0 Loop time of 2.73856 on 1 procs for 830 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 = -127.467658799 -127.473490972 -127.473490972 Force two-norm initial, final = 1.01054 1.61008e-10 Force max component initial, final = 0.983939 1.26592e-10 Final line search alpha, max atom move = 1 1.26592e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1426 | 2.1426 | 2.1426 | 0.0 | 78.24 Neigh | 0.26122 | 0.26122 | 0.26122 | 0.0 | 9.54 Comm | 0.097022 | 0.097022 | 0.097022 | 0.0 | 3.54 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.04 Other | | 0.2364 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51738 ave 51738 max 51738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51738 Ave neighs/atom = 446.017 Neighbor list builds = 145 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 : 1296555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296555 -127.54134 -127.54134 -174.86607 24.561437 -12.740572 -536.41908 -127.54134 0 1296600 -127.54838 -127.54838 -5.8875375 -4.4216103 -8.6981603 -4.5428419 -127.54838 0 1296700 -127.54882 -127.54882 0.33233924 2.5558701 0.39070182 -1.9495541 -127.54882 0 1296800 -127.54882 -127.54882 0.42413945 -0.11523399 1.0232334 0.36441892 -127.54882 0 1296900 -127.54882 -127.54882 0.089183835 0.5993291 -0.090169091 -0.2416085 -127.54882 0 1297000 -127.54882 -127.54882 -0.26025457 -0.23593215 -0.29568369 -0.24914788 -127.54882 0 1297100 -127.54882 -127.54882 0.00019268413 -0.00014705046 0.0036705266 -0.0029454238 -127.54882 0 1297200 -127.54882 -127.54882 8.9757101e-05 -7.944325e-05 -0.0014156735 0.0017643881 -127.54882 0 1297300 -127.54882 -127.54882 -9.5510839e-06 -8.7352787e-06 -1.0407983e-05 -9.50999e-06 -127.54882 0 1297400 -127.54882 -127.54882 -5.5913465e-09 1.0378694e-08 -1.1366567e-08 -1.5786166e-08 -127.54882 0 1297418 -127.54882 -127.54882 3.8243598e-09 -1.5821704e-09 7.4341385e-09 5.6211114e-09 -127.54882 0 Loop time of 2.25793 on 1 procs for 863 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.541339911 -127.548823452 -127.548823452 Force two-norm initial, final = 1.13488 1.99127e-11 Force max component initial, final = 1.10566 1.53162e-11 Final line search alpha, max atom move = 1 1.53162e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7028 | 1.7028 | 1.7028 | 0.0 | 75.41 Neigh | 0.25075 | 0.25075 | 0.25075 | 0.0 | 11.11 Comm | 0.075329 | 0.075329 | 0.075329 | 0.0 | 3.34 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.04 Other | | 0.2279 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 139 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297418 -127.62381 -127.62381 -189.73677 17.209069 -11.098334 -575.32106 -127.62381 0 1297500 -127.63252 -127.63252 -9.1532787 0.53976072 -16.291555 -11.708042 -127.63252 0 1297600 -127.63262 -127.63262 -0.75716317 -0.73050667 -1.6301814 0.089198577 -127.63262 0 1297700 -127.63263 -127.63263 0.44146867 0.76700439 0.19032564 0.36707598 -127.63263 0 1297800 -127.63263 -127.63263 0.12480337 0.0204979 0.49286742 -0.13895521 -127.63263 0 1297900 -127.63263 -127.63263 0.19874508 0.005359838 0.41560988 0.17526552 -127.63263 0 1298000 -127.63263 -127.63263 -0.15040445 -0.29126567 -0.090539604 -0.06940808 -127.63263 0 1298100 -127.63263 -127.63263 -0.00062558862 -0.088207769 0.041604208 0.044726796 -127.63263 0 1298200 -127.63263 -127.63263 0.0018103802 0.00091635287 0.0019724801 0.0025423077 -127.63263 0 1298300 -127.63263 -127.63263 -1.4159942e-05 7.7979333e-05 -0.00012862382 8.1646571e-06 -127.63263 0 1298400 -127.63263 -127.63263 -1.3583163e-06 5.1119536e-06 -7.1231128e-06 -2.0637896e-06 -127.63263 0 1298459 -127.63263 -127.63263 5.8413956e-07 3.584488e-06 -2.0195349e-06 1.874656e-07 -127.63263 0 Loop time of 2.8078 on 1 procs for 1041 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 = -127.623812975 -127.632626625 -127.632626625 Force two-norm initial, final = 1.21678 8.49406e-09 Force max component initial, final = 1.18524 7.37987e-09 Final line search alpha, max atom move = 1 7.37987e-09 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2509 | 2.2509 | 2.2509 | 0.0 | 80.17 Neigh | 0.20917 | 0.20917 | 0.20917 | 0.0 | 7.45 Comm | 0.12946 | 0.12946 | 0.12946 | 0.0 | 4.61 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.04 Other | | 0.217 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51796 ave 51796 max 51796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51796 Ave neighs/atom = 446.517 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 : 1298459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298459 -127.71184 -127.71184 -196.45825 6.2669363 -4.6156849 -591.026 -127.71184 0 1298500 -127.72057 -127.72057 -22.928898 9.3611561 -34.314156 -43.833695 -127.72057 0 1298600 -127.72131 -127.72131 0.58447417 -1.4059088 0.99333932 2.165992 -127.72131 0 1298700 -127.72135 -127.72135 -1.0109133 -0.9389862 -0.93534034 -1.1584133 -127.72135 0 1298800 -127.72135 -127.72135 1.0707302 -0.58525733 1.8827611 1.9146867 -127.72135 0 1298900 -127.72135 -127.72135 -0.05033938 -0.037020563 0.020986978 -0.13498456 -127.72135 0 1299000 -127.72135 -127.72135 0.0016273144 0.0051356793 -0.0059886987 0.0057349624 -127.72135 0 1299100 -127.72135 -127.72135 -1.0832699e-05 -0.00039474445 0.0012590101 -0.00089676373 -127.72135 0 1299200 -127.72135 -127.72135 -4.6732395e-08 -9.0941817e-06 -1.1852583e-05 2.0806568e-05 -127.72135 0 1299210 -127.72135 -127.72135 -0.00010550741 4.1722222e-05 0.0001014473 -0.00045969177 -127.72135 0 Loop time of 2.10027 on 1 procs for 751 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 = -127.711837451 -127.721349057 -127.721349057 Force two-norm initial, final = 1.24966 9.7485e-07 Force max component initial, final = 1.21695 9.46586e-07 Final line search alpha, max atom move = 1 9.46586e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5778 | 1.5778 | 1.5778 | 0.0 | 75.12 Neigh | 0.22845 | 0.22845 | 0.22845 | 0.0 | 10.88 Comm | 0.071242 | 0.071242 | 0.071242 | 0.0 | 3.39 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.04 Other | | 0.2217 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 Neighbor list builds = 153 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299210 -127.79977 -127.79977 -194.15851 -13.03191 1.7338938 -571.17752 -127.79977 0 1299300 -127.80849 -127.80849 16.078726 0.44541796 8.8425444 38.948216 -127.80849 0 1299400 -127.80872 -127.80872 -2.4881449 -2.0708377 -2.3280766 -3.0655204 -127.80872 0 1299500 -127.80873 -127.80873 0.17267411 0.32837485 0.18931568 0.0003318061 -127.80873 0 1299600 -127.80873 -127.80873 0.036859548 0.082916646 0.017275995 0.010386002 -127.80873 0 1299700 -127.80873 -127.80873 0.017123816 0.013059783 0.029700733 0.0086109317 -127.80873 0 1299800 -127.80873 -127.80873 0.0061765707 0.016876197 0.015246189 -0.013592674 -127.80873 0 1299900 -127.80873 -127.80873 -0.00029851492 0.0026590358 -0.0003525861 -0.0032019945 -127.80873 0 1300000 -127.80873 -127.80873 1.9119661e-05 9.6370494e-05 -7.5135908e-05 3.6124397e-05 -127.80873 0 1300100 -127.80873 -127.80873 2.6432476e-06 4.5709956e-06 7.6734659e-06 -4.3147186e-06 -127.80873 0 1300106 -127.80873 -127.80873 1.2874285e-06 1.13202e-06 1.3880353e-06 1.3422301e-06 -127.80873 0 Loop time of 2.20391 on 1 procs for 896 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 = -127.799769023 -127.808729205 -127.808729205 Force two-norm initial, final = 1.208 4.65592e-09 Force max component initial, final = 1.17545 2.85517e-09 Final line search alpha, max atom move = 1 2.85517e-09 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7451 | 1.7451 | 1.7451 | 0.0 | 79.18 Neigh | 0.18587 | 0.18587 | 0.18587 | 0.0 | 8.43 Comm | 0.10734 | 0.10734 | 0.10734 | 0.0 | 4.87 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.04 Other | | 0.1644 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51839 ave 51839 max 51839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51839 Ave neighs/atom = 446.888 Neighbor list builds = 184 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300106 -127.87832 -127.87832 -172.20162 -36.932569 17.174508 -496.84681 -127.87832 0 1300200 -127.88497 -127.88497 -0.42427451 0.38067402 0.11162796 -1.7651255 -127.88497 0 1300300 -127.88504 -127.88504 -1.1517975 -1.9941608 -1.1451106 -0.31612114 -127.88504 0 1300400 -127.88504 -127.88504 -0.12207733 0.043821334 -0.14614214 -0.26391119 -127.88504 0 1300500 -127.88504 -127.88504 -0.025907513 -0.045723853 -0.0036896079 -0.028309077 -127.88504 0 1300600 -127.88504 -127.88504 -0.0020163548 -0.017549562 0.03440576 -0.022905262 -127.88504 0 1300700 -127.88504 -127.88504 -0.0042749683 0.018528206 -0.017923001 -0.01343011 -127.88504 0 1300800 -127.88504 -127.88504 -0.0029518263 -0.018213238 0.0079515251 0.0014062341 -127.88504 0 1300900 -127.88504 -127.88504 -0.00016121426 -0.00017042932 -0.0001910984 -0.00012211508 -127.88504 0 1301000 -127.88504 -127.88504 6.9030437e-09 5.1282496e-10 1.1336947e-07 -9.3173161e-08 -127.88504 0 1301095 -127.88504 -127.88504 1.1497112e-09 2.2994056e-09 -9.96069e-11 1.2493348e-09 -127.88504 0 Loop time of 3.33162 on 1 procs for 989 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 = -127.878315944 -127.885040046 -127.885040046 Force two-norm initial, final = 1.05379 6.11566e-12 Force max component initial, final = 1.02197 4.72724e-12 Final line search alpha, max atom move = 1 4.72724e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6789 | 2.6789 | 2.6789 | 0.0 | 80.41 Neigh | 0.2485 | 0.2485 | 0.2485 | 0.0 | 7.46 Comm | 0.072703 | 0.072703 | 0.072703 | 0.0 | 2.18 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0055385 | 0.0055385 | 0.0055385 | 0.0 | 0.17 Other | | 0.3257 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 146 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 : 1301095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301095 -127.93532 -127.93532 -120.90678 -59.158852 40.630805 -344.19229 -127.93532 0 1301100 -127.93747 -127.93747 81.966016 155.93011 160.78802 -70.820081 -127.93747 0 1301200 -127.93856 -127.93856 23.121575 15.967406 12.656343 40.740976 -127.93856 0 1301300 -127.93859 -127.93859 -0.16232726 0.085526468 -0.28661345 -0.28589479 -127.93859 0 1301400 -127.93859 -127.93859 -0.1487524 0.27704658 -0.42933093 -0.29397286 -127.93859 0 1301500 -127.93859 -127.93859 -0.019059659 -0.02438931 -0.0097169377 -0.023072729 -127.93859 0 1301569 -127.93859 -127.93859 0.00071946605 0.00026410657 0.0043293339 -0.0024350423 -127.93859 0 Loop time of 1.66825 on 1 procs for 474 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 = -127.935322519 -127.938589431 -127.938589431 Force two-norm initial, final = 0.743304 2.89348e-05 Force max component initial, final = 0.707671 8.89825e-06 Final line search alpha, max atom move = 1 8.89825e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2202 | 1.2202 | 1.2202 | 0.0 | 73.14 Neigh | 0.22798 | 0.22798 | 0.22798 | 0.0 | 13.67 Comm | 0.091957 | 0.091957 | 0.091957 | 0.0 | 5.51 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.03 Other | | 0.1274 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51871 ave 51871 max 51871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51871 Ave neighs/atom = 447.164 Neighbor list builds = 117 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301569 -127.95972 -127.95972 -52.277238 -81.826374 65.977686 -140.98303 -127.95972 0 1301600 -127.96021 -127.96021 0.36048338 4.2078128 -5.89199 2.7656274 -127.96021 0 1301700 -127.96026 -127.96026 -0.47275107 0.4248793 -2.6495488 0.80641632 -127.96026 0 1301800 -127.96026 -127.96026 0.11399982 0.27838365 0.11528207 -0.051666262 -127.96026 0 1301900 -127.96026 -127.96026 0.015048173 -0.022085264 0.022346665 0.044883117 -127.96026 0 1302000 -127.96026 -127.96026 -0.00055454563 -0.00056715994 -0.00050968104 -0.00058679592 -127.96026 0 1302100 -127.96026 -127.96026 -4.4354178e-05 -0.00010914692 3.9143434e-05 -6.305905e-05 -127.96026 0 1302200 -127.96026 -127.96026 -3.1884189e-08 9.8055044e-08 1.0607301e-07 -2.9978062e-07 -127.96026 0 1302300 -127.96026 -127.96026 7.8467918e-09 3.924799e-09 8.2314277e-09 1.1384149e-08 -127.96026 0 1302400 -127.96026 -127.96026 -8.0791964e-10 -3.4515638e-09 5.805053e-10 4.4729964e-10 -127.96026 0 1302415 -127.96026 -127.96026 -2.2784588e-10 -1.8372802e-10 3.2189862e-10 -8.2170824e-10 -127.96026 0 Loop time of 2.09151 on 1 procs for 846 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 = -127.959721468 -127.960258646 -127.960258646 Force two-norm initial, final = 0.368406 3.5475e-12 Force max component initial, final = 0.289783 1.68902e-12 Final line search alpha, max atom move = 1 1.68902e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7148 | 1.7148 | 1.7148 | 0.0 | 81.99 Neigh | 0.10128 | 0.10128 | 0.10128 | 0.0 | 4.84 Comm | 0.067656 | 0.067656 | 0.067656 | 0.0 | 3.23 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.04 Other | | 0.2067 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51904 ave 51904 max 51904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51904 Ave neighs/atom = 447.448 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 : 1302415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302415 -127.94859 -127.94859 25.046816 -96.23157 88.518464 82.853553 -127.94859 0 1302500 -127.94879 -127.94879 0.59030759 1.5822046 0.67251113 -0.48379296 -127.94879 0 1302600 -127.94879 -127.94879 -0.64795325 -0.5228957 -1.0278691 -0.393095 -127.94879 0 1302700 -127.94879 -127.94879 -0.15204563 0.19549846 -0.053884805 -0.59775053 -127.94879 0 1302800 -127.94879 -127.94879 -0.0091049076 0.037266314 0.031483103 -0.09606414 -127.94879 0 1302900 -127.94879 -127.94879 -0.017113988 -0.021509726 -0.004386214 -0.025446025 -127.94879 0 1303000 -127.94879 -127.94879 -0.0070547116 -0.0069380476 -0.016171804 0.001945717 -127.94879 0 1303100 -127.94879 -127.94879 -0.0089680493 -0.0096083538 -0.0065008012 -0.010794993 -127.94879 0 1303200 -127.94879 -127.94879 1.5962968e-05 1.5319829e-05 1.191178e-05 2.0657294e-05 -127.94879 0 1303250 -127.94879 -127.94879 3.0557806e-06 2.5633295e-06 3.7091119e-06 2.8949005e-06 -127.94879 0 Loop time of 1.35397 on 1 procs for 835 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 = -127.948587368 -127.948790599 -127.948790599 Force two-norm initial, final = 0.320893 1.26942e-08 Force max component initial, final = 0.197776 7.62239e-09 Final line search alpha, max atom move = 1 7.62239e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1268 | 1.1268 | 1.1268 | 0.0 | 83.23 Neigh | 0.050048 | 0.050048 | 0.050048 | 0.0 | 3.70 Comm | 0.057022 | 0.057022 | 0.057022 | 0.0 | 4.21 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.06 Other | | 0.1191 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 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 : 1303250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303250 -127.90945 -127.90945 90.423222 -101.93882 103.85455 269.35393 -127.90945 0 1303300 -127.91116 -127.91116 -5.9939308 -10.786377 -2.5643171 -4.6310988 -127.91116 0 1303400 -127.91125 -127.91125 -4.7279679 -5.4241967 -1.893701 -6.8660062 -127.91125 0 1303500 -127.91125 -127.91125 0.046923267 -0.2186228 0.33144849 0.027944113 -127.91125 0 1303600 -127.91125 -127.91125 -0.01166514 -0.0099029692 -0.095026465 0.069934014 -127.91125 0 1303700 -127.91125 -127.91125 -0.00075498099 0.0048949924 -0.002306338 -0.0048535974 -127.91125 0 1303800 -127.91125 -127.91125 -0.016554937 -0.020818571 -0.015164436 -0.013681804 -127.91125 0 1303900 -127.91125 -127.91125 -0.00049322351 -0.0018802683 0.0044181533 -0.0040175556 -127.91125 0 1304000 -127.91125 -127.91125 -0.00022712414 -0.00028878715 -0.00022375119 -0.00016883407 -127.91125 0 1304100 -127.91125 -127.91125 -1.0897955e-06 -1.2878264e-06 -1.2284518e-06 -7.5310831e-07 -127.91125 0 1304200 -127.91125 -127.91125 -2.8282976e-09 3.9828846e-08 -2.9958723e-08 -1.8355015e-08 -127.91125 0 1304282 -127.91125 -127.91125 3.4124889e-10 1.6781605e-10 1.5751423e-09 -7.1921167e-10 -127.91125 0 Loop time of 2.06398 on 1 procs for 1032 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 = -127.909451471 -127.91124842 -127.91124842 Force two-norm initial, final = 0.643978 3.7758e-12 Force max component initial, final = 0.55361 3.2376e-12 Final line search alpha, max atom move = 1 3.2376e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.637 | 1.637 | 1.637 | 0.0 | 79.31 Neigh | 0.14506 | 0.14506 | 0.14506 | 0.0 | 7.03 Comm | 0.085126 | 0.085126 | 0.085126 | 0.0 | 4.12 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0084469 | 0.0084469 | 0.0084469 | 0.0 | 0.41 Other | | 0.1881 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 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 : 1304282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304282 -127.85518 -127.85518 137.16375 -92.289806 107.65884 396.12222 -127.85518 0 1304300 -127.85823 -127.85823 -0.44156916 -6.1364262 -4.988483 9.8002017 -127.85823 0 1304400 -127.85871 -127.85871 7.2052705 19.087229 7.1387539 -4.6101715 -127.85871 0 1304500 -127.85874 -127.85874 0.61243627 1.4566818 0.16856054 0.21206649 -127.85874 0 1304600 -127.85874 -127.85874 -0.29847431 -0.41758778 -0.014368636 -0.46346652 -127.85874 0 1304700 -127.85874 -127.85874 0.009262306 0.016385407 0.0079880349 0.0034134762 -127.85874 0 1304800 -127.85874 -127.85874 0.0030516322 0.00075415144 0.0069491681 0.001451577 -127.85874 0 1304849 -127.85874 -127.85874 -9.7672423e-05 -0.00011892343 -0.00020142367 2.732983e-05 -127.85874 0 Loop time of 1.84325 on 1 procs for 567 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 = -127.855176117 -127.858738064 -127.858738064 Force two-norm initial, final = 0.886714 1.0718e-06 Force max component initial, final = 0.814314 4.14143e-07 Final line search alpha, max atom move = 1 4.14143e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3947 | 1.3947 | 1.3947 | 0.0 | 75.67 Neigh | 0.17391 | 0.17391 | 0.17391 | 0.0 | 9.43 Comm | 0.076534 | 0.076534 | 0.076534 | 0.0 | 4.15 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.04 Other | | 0.1973 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304849 -127.79706 -127.79706 148.26881 -88.391372 100.43369 432.76411 -127.79706 0 1304900 -127.80111 -127.80111 7.2436023 8.8765135 5.8922941 6.9619994 -127.80111 0 1305000 -127.8013 -127.8013 0.63465566 -2.1334466 1.6481362 2.3892774 -127.8013 0 1305100 -127.8013 -127.8013 0.6212282 1.1168113 -0.020224689 0.767098 -127.8013 0 1305200 -127.8013 -127.8013 -0.147351 -0.33306109 -0.030631915 -0.078360002 -127.8013 0 1305300 -127.8013 -127.8013 0.0050362446 0.058860294 0.034115997 -0.077867557 -127.8013 0 1305400 -127.8013 -127.8013 -0.0053065152 -0.010092634 -0.031787389 0.025960477 -127.8013 0 1305500 -127.8013 -127.8013 0.0073849 0.013139524 0.0065459659 0.0024692102 -127.8013 0 1305600 -127.8013 -127.8013 -0.00072108967 -0.0032171041 -0.0037637737 0.0048176089 -127.8013 0 1305655 -127.8013 -127.8013 0.00086462806 0.0013645481 -5.250272e-05 0.0012818388 -127.8013 0 Loop time of 1.50629 on 1 procs for 806 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 = -127.797055424 -127.801302615 -127.801302615 Force two-norm initial, final = 0.955984 3.86416e-06 Force max component initial, final = 0.889895 2.80723e-06 Final line search alpha, max atom move = 1 2.80723e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2125 | 1.2125 | 1.2125 | 0.0 | 80.50 Neigh | 0.10209 | 0.10209 | 0.10209 | 0.0 | 6.78 Comm | 0.054732 | 0.054732 | 0.054732 | 0.0 | 3.63 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.06 Other | | 0.1359 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 Neighbor list builds = 99 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 : 1305655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305655 -127.74215 -127.74215 144.39174 -75.949761 88.070951 421.05403 -127.74215 0 1305700 -127.74592 -127.74592 3.3157183 7.1180267 2.7833484 0.045779839 -127.74592 0 1305800 -127.74612 -127.74612 -0.023594771 0.4013996 0.63687 -1.1090539 -127.74612 0 1305900 -127.74613 -127.74613 0.51209235 0.69269673 -0.07292536 0.91650569 -127.74613 0 1306000 -127.74613 -127.74613 -0.37450788 -1.3072671 -0.21654515 0.40028864 -127.74613 0 1306100 -127.74613 -127.74613 -0.022104278 -0.042550537 0.015336634 -0.03909893 -127.74613 0 1306200 -127.74613 -127.74613 -0.0080464594 0.013077727 -0.025765995 -0.01145111 -127.74613 0 1306300 -127.74613 -127.74613 -0.01695987 -0.020537446 0.0067106259 -0.037052789 -127.74613 0 1306400 -127.74613 -127.74613 -0.00023928119 -1.3252855e-05 -0.00040557084 -0.00029901988 -127.74613 0 1306500 -127.74613 -127.74613 -1.2058911e-06 -7.4775418e-07 1.7409491e-07 -3.0440141e-06 -127.74613 0 1306600 -127.74613 -127.74613 7.5639594e-09 -5.1197503e-08 7.5805476e-08 -1.9160946e-09 -127.74613 0 1306632 -127.74613 -127.74613 -1.7054987e-08 -6.2381131e-08 -2.9670511e-08 4.088668e-08 -127.74613 0 Loop time of 2.70133 on 1 procs for 977 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 = -127.74214822 -127.746130982 -127.746130982 Force two-norm initial, final = 0.922168 1.66903e-10 Force max component initial, final = 0.866094 1.28371e-10 Final line search alpha, max atom move = 1 1.28371e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0073 | 2.0073 | 2.0073 | 0.0 | 74.31 Neigh | 0.2486 | 0.2486 | 0.2486 | 0.0 | 9.20 Comm | 0.16508 | 0.16508 | 0.16508 | 0.0 | 6.11 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.04 Other | | 0.279 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51774 ave 51774 max 51774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51774 Ave neighs/atom = 446.328 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 : 1306632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306632 -127.69434 -127.69434 126.29137 -63.085404 73.035775 368.92375 -127.69434 0 1306700 -127.69738 -127.69738 -1.9273377 -5.4765849 -2.4214373 2.116009 -127.69738 0 1306800 -127.69744 -127.69744 0.57776356 -2.1346278 1.6291146 2.2388039 -127.69744 0 1306900 -127.69744 -127.69744 0.37845197 0.40643693 0.69913264 0.029786352 -127.69744 0 1307000 -127.69744 -127.69744 -0.0006420177 -0.028953979 0.016235424 0.010792502 -127.69744 0 1307100 -127.69744 -127.69744 0.0030398892 0.0058297444 0.0016635079 0.0016264155 -127.69744 0 1307200 -127.69744 -127.69744 0.0025784545 -0.00158654 -0.016651616 0.02597352 -127.69744 0 1307300 -127.69744 -127.69744 0.0019431131 0.0011330828 0.0037809549 0.0009153015 -127.69744 0 1307400 -127.69744 -127.69744 6.8250817e-08 8.4567194e-07 -3.1459052e-07 -3.2632897e-07 -127.69744 0 1307459 -127.69744 -127.69744 2.9011212e-09 -2.6982893e-10 7.5132329e-09 1.4599596e-09 -127.69744 0 Loop time of 2.28576 on 1 procs for 827 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 = -127.694339553 -127.697439939 -127.697439939 Force two-norm initial, final = 0.80559 7.72604e-11 Force max component initial, final = 0.759108 1.77068e-11 Final line search alpha, max atom move = 1 1.77068e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8398 | 1.8398 | 1.8398 | 0.0 | 80.49 Neigh | 0.131 | 0.131 | 0.131 | 0.0 | 5.73 Comm | 0.06881 | 0.06881 | 0.06881 | 0.0 | 3.01 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.04 Other | | 0.2451 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51766 ave 51766 max 51766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51766 Ave neighs/atom = 446.259 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 : 1307459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307459 -127.65551 -127.65551 102.00539 -49.726397 55.536875 300.20569 -127.65551 0 1307500 -127.65746 -127.65746 -3.1454948 20.16349 -18.906658 -10.693316 -127.65746 0 1307600 -127.65758 -127.65758 1.7359596 -3.8753446 11.795608 -2.7123841 -127.65758 0 1307700 -127.65759 -127.65759 0.0024543997 0.023175067 -0.012180522 -0.0036313462 -127.65759 0 1307800 -127.65759 -127.65759 -0.12944084 -0.44477586 -0.072931597 0.12938493 -127.65759 0 1307900 -127.65759 -127.65759 0.052623691 0.035623452 0.094251978 0.027995641 -127.65759 0 1308000 -127.65759 -127.65759 0.019937001 0.029803098 -0.0059732445 0.035981148 -127.65759 0 1308100 -127.65759 -127.65759 0.022708115 0.095187837 -0.0036357254 -0.023427766 -127.65759 0 1308200 -127.65759 -127.65759 0.019602231 0.0049406492 -0.0013095725 0.055175617 -127.65759 0 1308300 -127.65759 -127.65759 0.0026252023 0.0056356184 -0.0011812821 0.0034212707 -127.65759 0 1308400 -127.65759 -127.65759 0.0052161419 -0.007216073 0.011884628 0.010979871 -127.65759 0 1308480 -127.65759 -127.65759 0.0022961988 -0.0001163711 0.00011937333 0.0068855941 -127.65759 0 Loop time of 2.30142 on 1 procs for 1021 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 = -127.655511696 -127.657586954 -127.657586954 Force two-norm initial, final = 0.653735 2.16345e-05 Force max component initial, final = 0.617891 1.41718e-05 Final line search alpha, max atom move = 1 1.41718e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7714 | 1.7714 | 1.7714 | 0.0 | 76.97 Neigh | 0.14593 | 0.14593 | 0.14593 | 0.0 | 6.34 Comm | 0.13962 | 0.13962 | 0.13962 | 0.0 | 6.07 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.05 Other | | 0.2432 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51790 ave 51790 max 51790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51790 Ave neighs/atom = 446.466 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 : 1308480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308480 -127.62658 -127.62658 78.526772 -35.918857 42.368808 229.13036 -127.62658 0 1308500 -127.62761 -127.62761 60.738061 82.645566 62.378098 37.190519 -127.62761 0 1308600 -127.62776 -127.62776 -1.373548 0.74514667 -1.2090884 -3.6567023 -127.62776 0 1308700 -127.62776 -127.62776 -0.084028077 -0.2822196 0.0302534 -0.00011802555 -127.62776 0 1308800 -127.62776 -127.62776 -0.033204011 0.00040508171 -0.055387191 -0.044629924 -127.62776 0 1308900 -127.62776 -127.62776 0.003012844 0.0012560227 0.0069095929 0.00087291635 -127.62776 0 1309000 -127.62776 -127.62776 0.00075977364 0.0049309325 0.0074271518 -0.010078763 -127.62776 0 1309100 -127.62776 -127.62776 0.00012812658 0.00084204323 0.00025091674 -0.00070858024 -127.62776 0 1309200 -127.62776 -127.62776 -1.6761182e-06 -5.0136983e-06 8.0315992e-07 -8.178163e-07 -127.62776 0 1309300 -127.62776 -127.62776 -2.6569982e-10 1.7794266e-10 1.8787047e-10 -1.1629126e-09 -127.62776 0 1309326 -127.62776 -127.62776 -8.3753228e-10 -3.9061897e-10 -8.6988234e-10 -1.2520955e-09 -127.62776 0 Loop time of 1.80064 on 1 procs for 846 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 = -127.626575774 -127.627762095 -127.627762095 Force two-norm initial, final = 0.497843 4.23426e-12 Force max component initial, final = 0.471715 2.57768e-12 Final line search alpha, max atom move = 1 2.57768e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4718 | 1.4718 | 1.4718 | 0.0 | 81.74 Neigh | 0.083012 | 0.083012 | 0.083012 | 0.0 | 4.61 Comm | 0.062461 | 0.062461 | 0.062461 | 0.0 | 3.47 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.05 Other | | 0.1823 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51766 ave 51766 max 51766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51766 Ave neighs/atom = 446.259 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 : 1309326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309326 -127.60797 -127.60797 49.73229 -25.767183 26.988052 147.976 -127.60797 0 1309400 -127.60845 -127.60845 1.5204627 3.8783285 -3.1638069 3.8468665 -127.60845 0 1309500 -127.60846 -127.60846 -0.28968879 -1.008691 0.059597086 0.080027563 -127.60846 0 1309600 -127.60846 -127.60846 -0.06429442 -0.17708502 -0.029415324 0.01361708 -127.60846 0 1309700 -127.60846 -127.60846 -0.00055274299 -0.0057801951 0.0029445627 0.0011774034 -127.60846 0 1309800 -127.60846 -127.60846 -0.0006221133 -0.00058853882 -0.0027225963 0.0014447952 -127.60846 0 1309900 -127.60846 -127.60846 -2.5580114e-05 -4.9888202e-05 -1.3354655e-05 -1.3497484e-05 -127.60846 0 1310000 -127.60846 -127.60846 -3.0710143e-07 1.0537957e-07 -3.3002852e-07 -6.9665532e-07 -127.60846 0 1310034 -127.60846 -127.60846 -1.4073199e-09 -1.1970518e-08 3.5352656e-09 4.213293e-09 -127.60846 0 Loop time of 1.28749 on 1 procs for 708 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 = -127.607965301 -127.608464688 -127.608464688 Force two-norm initial, final = 0.322161 1.89486e-10 Force max component initial, final = 0.304698 4.00637e-11 Final line search alpha, max atom move = 1 4.00637e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.063 | 1.063 | 1.063 | 0.0 | 82.56 Neigh | 0.053466 | 0.053466 | 0.053466 | 0.0 | 4.15 Comm | 0.040748 | 0.040748 | 0.040748 | 0.0 | 3.16 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.1294 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51766 ave 51766 max 51766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51766 Ave neighs/atom = 446.259 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 : 1310034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310034 -127.5998 -127.5998 22.774702 -9.6240017 11.594787 66.353322 -127.5998 0 1310100 -127.5999 -127.5999 0.38825928 0.44671795 0.70282802 0.015231868 -127.5999 0 1310200 -127.5999 -127.5999 0.021609159 0.060913534 0.027784707 -0.023870766 -127.5999 0 1310300 -127.5999 -127.5999 0.0037029068 0.0068786553 0.0079902542 -0.003760189 -127.5999 0 1310400 -127.5999 -127.5999 0.0015973922 0.00046306868 0.0063074003 -0.0019782924 -127.5999 0 1310500 -127.5999 -127.5999 2.4599251e-06 -7.8892554e-07 9.3039693e-06 -1.1352684e-06 -127.5999 0 1310517 -127.5999 -127.5999 8.227259e-08 -4.325443e-07 5.3919021e-07 1.4017186e-07 -127.5999 0 Loop time of 0.750285 on 1 procs for 483 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 = -127.599797131 -127.599898343 -127.599898343 Force two-norm initial, final = 0.143642 1.59924e-09 Force max component initial, final = 0.136645 1.11044e-09 Final line search alpha, max atom move = 1 1.11044e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.608 | 0.608 | 0.608 | 0.0 | 81.04 Neigh | 0.034662 | 0.034662 | 0.034662 | 0.0 | 4.62 Comm | 0.025917 | 0.025917 | 0.025917 | 0.0 | 3.45 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.06 Other | | 0.08113 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51793 ave 51793 max 51793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51793 Ave neighs/atom = 446.491 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 : 1310517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310517 -127.60202 -127.60202 -6.7165365 0.65566746 -3.2429798 -17.562297 -127.60202 0 1310600 -127.60203 -127.60203 0.36266354 0.53589847 0.49276765 0.059324508 -127.60203 0 1310700 -127.60203 -127.60203 0.030917843 0.031371925 -0.052747182 0.11412879 -127.60203 0 1310800 -127.60203 -127.60203 0.030253657 -0.0067088139 -0.01171197 0.10918175 -127.60203 0 1310900 -127.60203 -127.60203 -0.020486337 -0.047343784 -0.0094987928 -0.0046164345 -127.60203 0 1311000 -127.60203 -127.60203 -0.0054943275 -0.0029190218 -0.0085984913 -0.0049654693 -127.60203 0 1311100 -127.60203 -127.60203 -9.1276242e-06 -4.465659e-05 -5.6298172e-06 2.2903535e-05 -127.60203 0 1311200 -127.60203 -127.60203 -4.6401872e-06 -9.8368821e-06 1.0279474e-05 -1.4363154e-05 -127.60203 0 1311300 -127.60203 -127.60203 2.0360913e-09 7.5446617e-08 -9.6060611e-08 2.6722267e-08 -127.60203 0 1311400 -127.60203 -127.60203 -4.3263971e-08 -7.113922e-08 -2.6877064e-08 -3.1775629e-08 -127.60203 0 1311491 -127.60203 -127.60203 -5.5733435e-09 -9.2445826e-09 -1.5686698e-09 -5.9067781e-09 -127.60203 0 Loop time of 2.07266 on 1 procs for 974 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 = -127.60202374 -127.60202977 -127.60202977 Force two-norm initial, final = 0.0375307 3.09517e-11 Force max component initial, final = 0.036169 1.90386e-11 Final line search alpha, max atom move = 1 1.90386e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8276 | 1.8276 | 1.8276 | 0.0 | 88.18 Neigh | 0.0075824 | 0.0075824 | 0.0075824 | 0.0 | 0.37 Comm | 0.066567 | 0.066567 | 0.066567 | 0.0 | 3.21 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.05 Other | | 0.1696 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51763 ave 51763 max 51763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51763 Ave neighs/atom = 446.233 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 : 1311491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311491 -127.6147 -127.6147 -31.492698 16.207012 -16.340576 -94.344532 -127.6147 0 1311500 -127.61485 -127.61485 -60.652647 -52.363589 -47.246643 -82.34771 -127.61485 0 1311600 -127.61491 -127.61491 1.1008259 2.2077169 0.38495444 0.70980644 -127.61491 0 1311700 -127.61491 -127.61491 0.0004988795 -0.0367361 0.054786325 -0.016553586 -127.61491 0 1311800 -127.61491 -127.61491 0.0012373941 0.0041315494 0.00039630883 -0.00081567593 -127.61491 0 1311900 -127.61491 -127.61491 -0.0042558092 -0.0069929681 -0.0052457856 -0.00052867399 -127.61491 0 1312000 -127.61491 -127.61491 -6.0843187e-06 -1.4680662e-05 1.0266965e-05 -1.3839259e-05 -127.61491 0 1312092 -127.61491 -127.61491 2.7415337e-08 3.3696276e-08 3.1154912e-08 1.7394824e-08 -127.61491 0 Loop time of 1.62166 on 1 procs for 601 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 = -127.614697686 -127.614909244 -127.614909244 Force two-norm initial, final = 0.204963 1.21267e-10 Force max component initial, final = 0.194296 6.93888e-11 Final line search alpha, max atom move = 1 6.93888e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2934 | 1.2934 | 1.2934 | 0.0 | 79.76 Neigh | 0.07939 | 0.07939 | 0.07939 | 0.0 | 4.90 Comm | 0.035796 | 0.035796 | 0.035796 | 0.0 | 2.21 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.04 Other | | 0.2122 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51803 ave 51803 max 51803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51803 Ave neighs/atom = 446.578 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 : 1312092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312092 -127.63774 -127.63774 -53.652463 31.258507 -27.713629 -164.50227 -127.63774 0 1312100 -127.63822 -127.63822 5.8899358 -6.626302 8.9649174 15.331192 -127.63822 0 1312200 -127.63842 -127.63842 0.91440001 -0.11847582 2.7625981 0.099077736 -127.63842 0 1312300 -127.63843 -127.63843 0.043806693 0.1802015 -0.0033990734 -0.045382345 -127.63843 0 1312400 -127.63843 -127.63843 -0.10002837 -0.18759181 -0.083982328 -0.028510975 -127.63843 0 1312500 -127.63843 -127.63843 0.0024395072 0.073482631 -0.03053698 -0.035627129 -127.63843 0 1312600 -127.63843 -127.63843 -0.014393046 -0.0077017888 -0.017630983 -0.017846367 -127.63843 0 1312700 -127.63843 -127.63843 0.0078210035 -0.037928327 0.01320455 0.048186788 -127.63843 0 1312800 -127.63843 -127.63843 -0.0081688279 0.008813891 -0.013331749 -0.019988626 -127.63843 0 1312900 -127.63843 -127.63843 -9.7276883e-05 0.0011618615 -0.00046849505 -0.0009851971 -127.63843 0 1313000 -127.63843 -127.63843 -7.2388667e-07 -8.3146976e-07 -8.1001755e-07 -5.3017269e-07 -127.63843 0 1313100 -127.63843 -127.63843 1.1852944e-08 -1.7456536e-08 1.363771e-07 -8.3361736e-08 -127.63843 0 1313130 -127.63843 -127.63843 -7.9156383e-10 -8.1707323e-10 -1.770236e-09 2.1261776e-10 -127.63843 0 Loop time of 2.08924 on 1 procs for 1038 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 = -127.637742009 -127.638433844 -127.638433844 Force two-norm initial, final = 0.358733 7.67448e-12 Force max component initial, final = 0.338755 3.64492e-12 Final line search alpha, max atom move = 1 3.64492e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6632 | 1.6632 | 1.6632 | 0.0 | 79.61 Neigh | 0.15668 | 0.15668 | 0.15668 | 0.0 | 7.50 Comm | 0.060994 | 0.060994 | 0.060994 | 0.0 | 2.92 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.05 Other | | 0.207 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 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 : 1313130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313130 -127.67096 -127.67096 -77.730692 39.643641 -39.684764 -233.15096 -127.67096 0 1313200 -127.67232 -127.67232 -16.883203 4.2348356 -15.968721 -38.915725 -127.67232 0 1313300 -127.67236 -127.67236 0.16165873 0.18761004 0.20602441 0.091341729 -127.67236 0 1313400 -127.67236 -127.67236 -0.0063426268 -0.0082737425 0.0069923357 -0.017746474 -127.67236 0 1313500 -127.67236 -127.67236 -3.5216985e-05 -0.00065562981 -0.0014130894 0.0019630683 -127.67236 0 1313600 -127.67236 -127.67236 -7.1008495e-07 -6.7874694e-07 -7.0785164e-07 -7.4365628e-07 -127.67236 0 1313700 -127.67236 -127.67236 3.5814787e-09 2.5517452e-09 6.3905236e-09 1.8021672e-09 -127.67236 0 1313717 -127.67236 -127.67236 2.2443573e-09 3.1437509e-09 1.5576443e-09 2.0316767e-09 -127.67236 0 Loop time of 1.59374 on 1 procs for 587 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 = -127.670955652 -127.672360237 -127.672360237 Force two-norm initial, final = 0.506906 9.36522e-12 Force max component initial, final = 0.480051 6.47134e-12 Final line search alpha, max atom move = 1 6.47134e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2554 | 1.2554 | 1.2554 | 0.0 | 78.77 Neigh | 0.17338 | 0.17338 | 0.17338 | 0.0 | 10.88 Comm | 0.040412 | 0.040412 | 0.040412 | 0.0 | 2.54 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.04 Other | | 0.1238 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313717 -127.71359 -127.71359 -103.07016 49.471385 -56.513114 -302.16875 -127.71359 0 1313800 -127.71583 -127.71583 0.91441294 -8.6838804 8.8974094 2.5297098 -127.71583 0 1313900 -127.71591 -127.71591 0.65705178 0.76444519 2.8587328 -1.6520227 -127.71591 0 1314000 -127.71591 -127.71591 0.37519571 0.40563296 0.67798731 0.041966864 -127.71591 0 1314100 -127.71591 -127.71591 -0.17262444 -0.51205276 -0.27974108 0.27392053 -127.71591 0 1314200 -127.71591 -127.71591 -0.059934837 -0.042168567 -0.10094452 -0.036691419 -127.71591 0 1314300 -127.71591 -127.71591 -0.0073179563 -0.011300704 -0.041680813 0.031027648 -127.71591 0 1314400 -127.71591 -127.71591 -0.026672014 -0.043897426 -0.019341495 -0.01677712 -127.71591 0 1314500 -127.71591 -127.71591 0.00012246671 0.00020975081 0.00027469471 -0.00011704541 -127.71591 0 1314597 -127.71591 -127.71591 8.2289194e-09 9.6593038e-08 -9.9290111e-08 2.7383831e-08 -127.71591 0 Loop time of 2.03126 on 1 procs for 880 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 = -127.713594303 -127.71590886 -127.71590886 Force two-norm initial, final = 0.657293 6.55894e-10 Force max component initial, final = 0.622032 2.04348e-10 Final line search alpha, max atom move = 1 2.04348e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 75.64 Neigh | 0.18178 | 0.18178 | 0.18178 | 0.0 | 8.95 Comm | 0.10284 | 0.10284 | 0.10284 | 0.0 | 5.06 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.013053 | 0.013053 | 0.013053 | 0.0 | 0.64 Other | | 0.1969 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51871 ave 51871 max 51871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51871 Ave neighs/atom = 447.164 Neighbor list builds = 110 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 : 1314597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314597 -127.76437 -127.76437 -120.63437 58.857688 -69.481293 -351.27951 -127.76437 0 1314600 -127.76465 -127.76465 47.39263 -152.69959 65.416001 229.46148 -127.76465 0 1314700 -127.76752 -127.76752 -3.9792568 -1.5121643 -22.28995 11.864344 -127.76752 0 1314800 -127.76756 -127.76756 -1.0849149 -0.74047773 -1.8892445 -0.62502235 -127.76756 0 1314900 -127.76756 -127.76756 0.014462277 0.019074109 0.032512207 -0.0081994859 -127.76756 0 1315000 -127.76756 -127.76756 -0.0017092989 -0.09953709 0.11833713 -0.023927936 -127.76756 0 1315099 -127.76756 -127.76756 0.00082871786 0.00044799617 0.00040658959 0.0016315678 -127.76756 0 Loop time of 1.09712 on 1 procs for 502 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 = -127.764367133 -127.767564302 -127.767564302 Force two-norm initial, final = 0.766062 5.22076e-06 Force max component initial, final = 0.72294 3.35792e-06 Final line search alpha, max atom move = 1 3.35792e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84504 | 0.84504 | 0.84504 | 0.0 | 77.02 Neigh | 0.11033 | 0.11033 | 0.11033 | 0.0 | 10.06 Comm | 0.035275 | 0.035275 | 0.035275 | 0.0 | 3.22 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.05 Other | | 0.1058 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 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 : 1315099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315099 -127.8206 -127.8206 -135.09067 67.535127 -84.35355 -388.45357 -127.8206 0 1315100 -127.82077 -127.82077 59.116914 116.51268 58.129383 2.7086813 -127.82077 0 1315200 -127.82439 -127.82439 -28.988517 -42.973955 -28.95943 -15.032166 -127.82439 0 1315300 -127.82445 -127.82445 7.7605351 21.424486 -1.3977417 3.2548606 -127.82445 0 1315400 -127.82446 -127.82446 0.1017609 0.074806128 0.1014519 0.12902466 -127.82446 0 1315500 -127.82446 -127.82446 0.010816131 0.021437876 0.01397232 -0.002961804 -127.82446 0 1315600 -127.82446 -127.82446 0.0020426749 0.046508178 -0.0065594777 -0.033820675 -127.82446 0 1315700 -127.82446 -127.82446 -0.015896721 -0.015853268 -0.019770167 -0.012066729 -127.82446 0 1315800 -127.82446 -127.82446 0.0017640301 0.0013416329 -0.0060116606 0.009962118 -127.82446 0 1315900 -127.82446 -127.82446 8.4391377e-05 0.00034393888 0.00022116389 -0.00031192864 -127.82446 0 1316000 -127.82446 -127.82446 1.0235824e-06 1.1364114e-06 9.4456501e-07 9.8977067e-07 -127.82446 0 1316100 -127.82446 -127.82446 -2.2148614e-09 -3.2315008e-08 4.262364e-08 -1.6953216e-08 -127.82446 0 1316113 -127.82446 -127.82446 -1.2298455e-09 7.9106196e-09 -9.9751515e-08 8.8151359e-08 -127.82446 0 Loop time of 2.14401 on 1 procs for 1014 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 = -127.820597912 -127.824456871 -127.824456871 Force two-norm initial, final = 0.850161 2.77229e-10 Force max component initial, final = 0.799202 2.05175e-10 Final line search alpha, max atom move = 1 2.05175e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6422 | 1.6422 | 1.6422 | 0.0 | 76.60 Neigh | 0.24039 | 0.24039 | 0.24039 | 0.0 | 11.21 Comm | 0.076781 | 0.076781 | 0.076781 | 0.0 | 3.58 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.05 Other | | 0.1832 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51945 ave 51945 max 51945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51945 Ave neighs/atom = 447.802 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316113 -127.87745 -127.87745 -127.88707 80.185476 -89.909204 -373.93747 -127.87745 0 1316200 -127.88112 -127.88112 -0.788205 -3.9562484 -1.0803476 2.671981 -127.88112 0 1316300 -127.8812 -127.8812 0.10817644 -0.75969535 2.3719802 -1.2877555 -127.8812 0 1316400 -127.88121 -127.88121 -0.09431236 0.15973666 -0.51415612 0.071482379 -127.88121 0 1316500 -127.88121 -127.88121 0.014897888 -0.015516038 0.03443273 0.025776973 -127.88121 0 1316600 -127.88121 -127.88121 0.00085506584 0.0013436416 0.0044664841 -0.0032449282 -127.88121 0 1316700 -127.88121 -127.88121 5.9871813e-06 3.137805e-05 6.419517e-05 -7.7611677e-05 -127.88121 0 1316800 -127.88121 -127.88121 1.3457598e-07 9.2810119e-07 5.924994e-07 -1.1168727e-06 -127.88121 0 1316900 -127.88121 -127.88121 2.249422e-09 -1.7476425e-08 5.2184916e-09 1.90062e-08 -127.88121 0 1316969 -127.88121 -127.88121 1.3988855e-09 -1.3572696e-08 1.3711282e-09 1.6398224e-08 -127.88121 0 Loop time of 1.8408 on 1 procs for 856 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 = -127.877449098 -127.881205602 -127.881205602 Force two-norm initial, final = 0.82887 4.48377e-11 Force max component initial, final = 0.769081 3.37286e-11 Final line search alpha, max atom move = 1 3.37286e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4561 | 1.4561 | 1.4561 | 0.0 | 79.10 Neigh | 0.14399 | 0.14399 | 0.14399 | 0.0 | 7.82 Comm | 0.074155 | 0.074155 | 0.074155 | 0.0 | 4.03 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.05 Other | | 0.1654 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51993 ave 51993 max 51993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51993 Ave neighs/atom = 448.216 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 : 1316969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316969 -127.92672 -127.92672 -111.31579 84.727425 -95.685739 -322.98904 -127.92672 0 1317000 -127.92927 -127.92927 22.738371 18.959341 41.263427 7.9923451 -127.92927 0 1317100 -127.92947 -127.92947 -1.0327065 0.50102056 -0.35461141 -3.2445287 -127.92947 0 1317200 -127.92949 -127.92949 0.86346811 0.71086259 1.0277777 0.851764 -127.92949 0 1317300 -127.92949 -127.92949 0.39674729 0.86228093 -0.11951193 0.44747287 -127.92949 0 1317400 -127.92949 -127.92949 -0.0092568066 -0.015710704 -0.023549224 0.011489508 -127.92949 0 1317500 -127.92949 -127.92949 -0.0017220793 -0.00050391869 0.0039575697 -0.0086198891 -127.92949 0 1317600 -127.92949 -127.92949 -0.00091843761 -0.001054331 -0.00012902332 -0.0015719585 -127.92949 0 1317700 -127.92949 -127.92949 -0.0014687249 -0.002081979 -0.0018497109 -0.00047448479 -127.92949 0 1317800 -127.92949 -127.92949 -2.575972e-08 -1.8437409e-08 -8.5515342e-09 -5.0290216e-08 -127.92949 0 1317884 -127.92949 -127.92949 2.8084996e-09 2.4456895e-09 2.9911206e-09 2.9886888e-09 -127.92949 0 Loop time of 1.57804 on 1 procs for 915 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 = -127.926720859 -127.929489084 -127.929489084 Force two-norm initial, final = 0.731635 1.53378e-11 Force max component initial, final = 0.66409 6.14912e-12 Final line search alpha, max atom move = 1 6.14912e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2102 | 1.2102 | 1.2102 | 0.0 | 76.69 Neigh | 0.15134 | 0.15134 | 0.15134 | 0.0 | 9.59 Comm | 0.056821 | 0.056821 | 0.056821 | 0.0 | 3.60 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.06 Other | | 0.1586 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51995 ave 51995 max 51995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51995 Ave neighs/atom = 448.233 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 : 1317884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317884 -127.95738 -127.95738 -65.377707 91.213204 -92.601094 -194.74523 -127.95738 0 1317900 -127.95827 -127.95827 -23.978815 -21.953337 3.6828978 -53.666006 -127.95827 0 1318000 -127.95841 -127.95841 -0.93754121 -0.65798881 -1.1484643 -1.0061705 -127.95841 0 1318100 -127.95842 -127.95842 0.0078550831 -0.0090042907 0.018787717 0.013781823 -127.95842 0 1318200 -127.95842 -127.95842 0.011057383 0.024748903 -0.001450654 0.0098739001 -127.95842 0 1318300 -127.95842 -127.95842 -0.00010003367 0.0025252212 0.00043575549 -0.0032610777 -127.95842 0 1318400 -127.95842 -127.95842 -2.456589e-07 2.4186037e-07 -1.5853604e-06 6.0652331e-07 -127.95842 0 1318500 -127.95842 -127.95842 -1.6180949e-09 -3.0880017e-09 -1.8339493e-09 6.7666178e-11 -127.95842 0 1318509 -127.95842 -127.95842 2.9521961e-09 -8.1012445e-09 7.273061e-09 9.6847717e-09 -127.95842 0 Loop time of 1.273 on 1 procs for 625 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 = -127.957380976 -127.95842174 -127.95842174 Force two-norm initial, final = 0.491145 3.38701e-11 Force max component initial, final = 0.400307 1.99084e-11 Final line search alpha, max atom move = 1 1.99084e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 78.66 Neigh | 0.095107 | 0.095107 | 0.095107 | 0.0 | 7.47 Comm | 0.039867 | 0.039867 | 0.039867 | 0.0 | 3.13 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.05 Other | | 0.1358 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52026 ave 52026 max 52026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52026 Ave neighs/atom = 448.5 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318509 -127.9577 -127.9577 3.2677225 89.892898 -80.308817 0.21908615 -127.9577 0 1318600 -127.95772 -127.95772 -0.00322257 -0.0043627858 -0.0032813766 -0.0020235477 -127.95772 0 1318700 -127.95772 -127.95772 9.2817663e-07 9.3137653e-06 -3.8752908e-06 -2.6539446e-06 -127.95772 0 1318800 -127.95772 -127.95772 1.7118807e-06 2.2691736e-06 1.6242967e-06 1.2421717e-06 -127.95772 0 1318900 -127.95772 -127.95772 -4.8341335e-09 2.6101298e-09 9.1937641e-10 -1.8031907e-08 -127.95772 0 1318981 -127.95772 -127.95772 -9.198761e-10 -2.9245853e-10 -1.8122308e-09 -6.5493893e-10 -127.95772 0 Loop time of 0.958895 on 1 procs for 472 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 = -127.957701716 -127.957724838 -127.957724838 Force two-norm initial, final = 0.247742 4.21322e-12 Force max component initial, final = 0.184751 3.72506e-12 Final line search alpha, max atom move = 1 3.72506e-12 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80712 | 0.80712 | 0.80712 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026134 | 0.026134 | 0.026134 | 0.0 | 2.73 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.05 Other | | 0.1251 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52018 ave 52018 max 52018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52018 Ave neighs/atom = 448.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318981 -127.92171 -127.92171 86.083018 79.161889 -61.083093 240.17026 -127.92171 0 1319000 -127.92293 -127.92293 9.9507027 17.155913 2.6517776 10.044417 -127.92293 0 1319100 -127.92312 -127.92312 0.12832365 2.4777867 -3.1713089 1.0784931 -127.92312 0 1319200 -127.92312 -127.92312 -0.21830705 -0.11084041 -0.41482653 -0.12925421 -127.92312 0 1319300 -127.92312 -127.92312 -0.033651817 0.042030873 -0.029134947 -0.11385138 -127.92312 0 1319400 -127.92312 -127.92312 0.045587063 0.05641455 0.034783736 0.045562903 -127.92312 0 1319500 -127.92312 -127.92312 8.4893309e-05 0.00020032351 0.00013712607 -8.2769645e-05 -127.92312 0 1319600 -127.92312 -127.92312 0.0010735575 -0.00019747624 0.0018031662 0.0016149826 -127.92312 0 1319700 -127.92312 -127.92312 0.00014799161 0.00013668239 0.00013480706 0.00017248539 -127.92312 0 1319800 -127.92312 -127.92312 9.9045475e-09 8.2104575e-10 1.1806917e-08 1.708568e-08 -127.92312 0 1319900 -127.92312 -127.92312 2.3535942e-09 4.5929309e-09 2.0638934e-09 4.0395811e-10 -127.92312 0 1319967 -127.92312 -127.92312 9.9544208e-10 -4.956758e-10 4.2602394e-11 3.4393997e-09 -127.92312 0 Loop time of 2.27529 on 1 procs for 986 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 = -127.921709046 -127.923123597 -127.923123597 Force two-norm initial, final = 0.548302 7.31578e-12 Force max component initial, final = 0.49361 7.06853e-12 Final line search alpha, max atom move = 1 7.06853e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9431 | 1.9431 | 1.9431 | 0.0 | 85.40 Neigh | 0.078358 | 0.078358 | 0.078358 | 0.0 | 3.44 Comm | 0.073445 | 0.073445 | 0.073445 | 0.0 | 3.23 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.04 Other | | 0.1791 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1319967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319967 -127.85429 -127.85429 165.8426 61.344361 -36.081958 472.26541 -127.85429 0 1320000 -127.85896 -127.85896 1.5786465 -10.094152 15.419345 -0.58925378 -127.85896 0 1320100 -127.85936 -127.85936 12.933365 3.4748571 16.208934 19.116304 -127.85936 0 1320200 -127.85938 -127.85938 0.086083241 2.3187186 -0.31273265 -1.7477362 -127.85938 0 1320300 -127.85938 -127.85938 0.46527528 1.1003715 -0.71453671 1.0099911 -127.85938 0 1320400 -127.85938 -127.85938 -0.03497913 0.07297228 -0.087305326 -0.090604345 -127.85938 0 1320500 -127.85938 -127.85938 -0.0013591204 -0.002468276 -0.082464491 0.080855406 -127.85938 0 1320600 -127.85938 -127.85938 -0.0098480034 0.015111818 0.0045291349 -0.049184963 -127.85938 0 1320700 -127.85938 -127.85938 -0.0062076278 -0.00076870758 0.0039776747 -0.021831851 -127.85938 0 1320800 -127.85938 -127.85938 0.0002216589 0.00027979956 0.00023285276 0.00015232438 -127.85938 0 1320900 -127.85938 -127.85938 1.4048483e-06 8.7640476e-06 4.026252e-07 -4.952128e-06 -127.85938 0 1321000 -127.85938 -127.85938 7.4820276e-09 -5.8334129e-08 4.8457134e-08 3.2323078e-08 -127.85938 0 1321043 -127.85938 -127.85938 1.9551327e-09 1.7324079e-09 3.0652678e-09 1.0677224e-09 -127.85938 0 Loop time of 2.0994 on 1 procs for 1076 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 = -127.854290874 -127.859383145 -127.859383145 Force two-norm initial, final = 1.00984 1.15975e-11 Force max component initial, final = 0.9708 6.3034e-12 Final line search alpha, max atom move = 1 6.3034e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6634 | 1.6634 | 1.6634 | 0.0 | 79.23 Neigh | 0.1623 | 0.1623 | 0.1623 | 0.0 | 7.73 Comm | 0.07743 | 0.07743 | 0.07743 | 0.0 | 3.69 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.05 Other | | 0.1949 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 149 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321043 -127.76843 -127.76843 221.22802 35.429028 -13.267885 641.52292 -127.76843 0 1321100 -127.77685 -127.77685 -8.9317394 6.7910945 -31.287626 -2.2986863 -127.77685 0 1321200 -127.77729 -127.77729 -1.1179922 -2.2710976 -0.26775973 -0.81511947 -127.77729 0 1321300 -127.77729 -127.77729 0.35010338 0.89258034 -0.38288005 0.54060985 -127.77729 0 1321400 -127.77729 -127.77729 1.6976168 2.5995377 3.4549012 -0.96158855 -127.77729 0 1321500 -127.77729 -127.77729 -0.13515855 -0.41997629 0.069327494 -0.05482686 -127.77729 0 1321600 -127.77729 -127.77729 -0.0050176419 -0.0033713549 -0.0040638368 -0.007617734 -127.77729 0 1321700 -127.77729 -127.77729 -0.00015407521 -0.00054627595 -0.00011319407 0.00019724437 -127.77729 0 1321800 -127.77729 -127.77729 0.00027708879 0.00025378723 0.00024157822 0.00033590093 -127.77729 0 1321900 -127.77729 -127.77729 1.6695722e-08 -2.0015508e-08 4.9455275e-08 2.06474e-08 -127.77729 0 1321905 -127.77729 -127.77729 6.7990107e-12 1.1057098e-08 -1.0476971e-08 -5.5972945e-10 -127.77729 0 Loop time of 1.70524 on 1 procs for 862 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 = -127.768428279 -127.777291856 -127.777291856 Force two-norm initial, final = 1.35887 3.45743e-11 Force max component initial, final = 1.31918 2.27499e-11 Final line search alpha, max atom move = 1 2.27499e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3156 | 1.3156 | 1.3156 | 0.0 | 77.15 Neigh | 0.12367 | 0.12367 | 0.12367 | 0.0 | 7.25 Comm | 0.10358 | 0.10358 | 0.10358 | 0.0 | 6.07 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.05 Other | | 0.1613 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51906 ave 51906 max 51906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51906 Ave neighs/atom = 447.466 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 : 1321905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321905 -127.67737 -127.67737 240.87688 5.2238986 1.4698523 715.93689 -127.67737 0 1322000 -127.68813 -127.68813 1.5023206 0.24850818 1.1947509 3.0637029 -127.68813 0 1322100 -127.68818 -127.68818 2.8879124 -1.1724372 7.3822322 2.4539421 -127.68818 0 1322200 -127.68818 -127.68818 -0.11114062 0.14405355 -0.60381473 0.12633932 -127.68818 0 1322300 -127.68818 -127.68818 0.11478116 0.097170057 0.062304456 0.18486896 -127.68818 0 1322400 -127.68818 -127.68818 0.04464962 -0.052917166 0.04633204 0.14053399 -127.68818 0 1322500 -127.68818 -127.68818 0.045024673 0.088590461 0.0039086351 0.042574923 -127.68818 0 1322600 -127.68818 -127.68818 0.027778348 -0.012268998 0.044212656 0.051391386 -127.68818 0 1322700 -127.68818 -127.68818 0.02409918 0.015366699 0.015824636 0.041106206 -127.68818 0 1322800 -127.68818 -127.68818 0.00043150943 0.0045236017 -0.0080449593 0.0048158859 -127.68818 0 1322900 -127.68818 -127.68818 0.0012260526 0.0033238377 -0.0021347282 0.0024890482 -127.68818 0 1323000 -127.68818 -127.68818 -4.8037865e-05 -0.00055688584 0.00016706878 0.00024570346 -127.68818 0 1323100 -127.68818 -127.68818 3.1655326e-08 2.9286812e-07 -4.4798644e-07 2.500843e-07 -127.68818 0 1323166 -127.68818 -127.68818 -7.6326201e-09 -1.0247995e-08 -6.5337643e-09 -6.1161012e-09 -127.68818 0 Loop time of 2.87775 on 1 procs for 1261 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 = -127.677367714 -127.688183302 -127.688183302 Force two-norm initial, final = 1.51443 4.12024e-11 Force max component initial, final = 1.47288 2.10965e-11 Final line search alpha, max atom move = 1 2.10965e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2837 | 2.2837 | 2.2837 | 0.0 | 79.36 Neigh | 0.15888 | 0.15888 | 0.15888 | 0.0 | 5.52 Comm | 0.10834 | 0.10834 | 0.10834 | 0.0 | 3.76 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.05 Other | | 0.3252 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 Neighbor list builds = 148 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323166 -127.58972 -127.58972 241.57267 -12.537841 9.5623876 727.69346 -127.58972 0 1323200 -127.59974 -127.59974 -12.736387 10.51913 -29.403405 -19.324886 -127.59974 0 1323300 -127.60055 -127.60055 -10.726921 0.021077915 -12.241334 -19.960506 -127.60055 0 1323400 -127.60057 -127.60057 -0.35485037 -0.50333037 -0.85615036 0.29492961 -127.60057 0 1323500 -127.60057 -127.60057 -0.2397999 0.060957052 -0.35225046 -0.42810629 -127.60057 0 1323600 -127.60057 -127.60057 -0.091396417 -0.15499979 0.0011292206 -0.12031868 -127.60057 0 1323700 -127.60057 -127.60057 -0.01341014 -0.028994356 -0.038394057 0.027157995 -127.60057 0 1323800 -127.60057 -127.60057 0.0087763515 0.010870165 0.013914319 0.0015445709 -127.60057 0 1323900 -127.60057 -127.60057 -0.00044728653 -0.00023810976 -0.00072661918 -0.00037713067 -127.60057 0 1324000 -127.60057 -127.60057 9.0402136e-05 0.00032042624 0.00052815942 -0.00057737926 -127.60057 0 1324100 -127.60057 -127.60057 0.00034991648 0.00047443121 0.00035250202 0.00022281621 -127.60057 0 1324200 -127.60057 -127.60057 6.0689998e-05 -0.0003124224 -0.00016059525 0.00065508764 -127.60057 0 1324300 -127.60057 -127.60057 -1.8003262e-08 -4.383497e-07 -4.7920555e-07 8.6354546e-07 -127.60057 0 1324330 -127.60057 -127.60057 -3.4621448e-10 -5.5780925e-08 -1.3151772e-08 6.7894053e-08 -127.60057 0 Loop time of 2.17054 on 1 procs for 1164 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 = -127.589720359 -127.600574054 -127.600574054 Force two-norm initial, final = 1.53896 1.97239e-10 Force max component initial, final = 1.49785 1.39742e-10 Final line search alpha, max atom move = 1 1.39742e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6666 | 1.6666 | 1.6666 | 0.0 | 76.78 Neigh | 0.18687 | 0.18687 | 0.18687 | 0.0 | 8.61 Comm | 0.072887 | 0.072887 | 0.072887 | 0.0 | 3.36 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.06 Other | | 0.2426 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51762 ave 51762 max 51762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51762 Ave neighs/atom = 446.224 Neighbor list builds = 135 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 : 1324330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324330 -127.50988 -127.50988 225.65121 -26.299549 14.729492 688.52368 -127.50988 0 1324400 -127.51924 -127.51924 4.9386887 1.5377264 7.6571363 5.6212033 -127.51924 0 1324500 -127.5195 -127.5195 3.7742615 5.5387603 5.4846342 0.29938992 -127.5195 0 1324600 -127.51951 -127.51951 0.017190047 -1.9916382 2.7365005 -0.69329218 -127.51951 0 1324700 -127.51951 -127.51951 -0.11152222 -0.11560926 -0.088994111 -0.12996329 -127.51951 0 1324800 -127.51951 -127.51951 0.0086755743 -0.034577372 0.013073624 0.047530471 -127.51951 0 1324900 -127.51951 -127.51951 0.0088795993 0.0044569773 0.01455047 0.007631351 -127.51951 0 1325000 -127.51951 -127.51951 -0.0023336597 0.0040064075 0.0047152423 -0.015722629 -127.51951 0 1325100 -127.51951 -127.51951 0.00069002558 -0.0010853334 0.0011136652 0.0020417449 -127.51951 0 1325200 -127.51951 -127.51951 -0.0011063168 -0.00084835042 -0.0014606149 -0.001009985 -127.51951 0 1325215 -127.51951 -127.51951 0.00068309184 0.0042725497 0.0024050711 -0.0046283453 -127.51951 0 Loop time of 1.48602 on 1 procs for 885 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 = -127.509877975 -127.519507902 -127.519507902 Force two-norm initial, final = 1.45678 1.46619e-05 Force max component initial, final = 1.41798 9.53153e-06 Final line search alpha, max atom move = 1 9.53153e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1415 | 1.1415 | 1.1415 | 0.0 | 76.82 Neigh | 0.14366 | 0.14366 | 0.14366 | 0.0 | 9.67 Comm | 0.065867 | 0.065867 | 0.065867 | 0.0 | 4.43 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.06 Other | | 0.1338 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325215 -127.5447 -127.5447 -64.926064 -13.975842 17.434521 -198.23687 -127.5447 0 1325300 -127.54562 -127.54562 -2.435748 -1.1732828 -2.8849458 -3.2490155 -127.54562 0 1325400 -127.54563 -127.54563 -0.0082660073 -0.21738727 -0.17578775 0.368377 -127.54563 0 1325500 -127.54563 -127.54563 0.11388414 0.12503351 -0.078918853 0.29553775 -127.54563 0 1325600 -127.54563 -127.54563 0.21466505 0.35266898 0.070650595 0.22067558 -127.54563 0 1325700 -127.54563 -127.54563 1.3465703e-05 -7.9997525e-05 0.0003095117 -0.00018911706 -127.54563 0 1325732 -127.54563 -127.54563 2.3786607e-05 -9.95755e-05 -0.00053773161 0.00070866693 -127.54563 0 Loop time of 0.899732 on 1 procs for 517 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 = -127.544696287 -127.545631749 -127.545631749 Force two-norm initial, final = 0.421287 1.94048e-06 Force max component initial, final = 0.408476 1.46026e-06 Final line search alpha, max atom move = 1 1.46026e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71129 | 0.71129 | 0.71129 | 0.0 | 79.06 Neigh | 0.077369 | 0.077369 | 0.077369 | 0.0 | 8.60 Comm | 0.033908 | 0.033908 | 0.033908 | 0.0 | 3.77 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.06 Other | | 0.07653 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 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 : 1325732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325732 -127.46631 -127.46631 201.98464 -34.749032 21.4027 619.30024 -127.46631 0 1325800 -127.47384 -127.47384 27.868071 14.116445 30.795727 38.69204 -127.47384 0 1325900 -127.47402 -127.47402 7.4968976 -0.54291039 11.249171 11.784432 -127.47402 0 1326000 -127.47402 -127.47402 0.044495345 -0.32772718 0.080190391 0.38102283 -127.47402 0 1326100 -127.47402 -127.47402 -0.28604175 -0.41593571 -0.61945401 0.17726448 -127.47402 0 1326200 -127.47402 -127.47402 -0.051771307 -0.14149772 0.058371282 -0.072187482 -127.47402 0 1326300 -127.47402 -127.47402 -0.057978684 -0.16600515 -0.11758696 0.10965606 -127.47402 0 1326400 -127.47402 -127.47402 -0.017034929 -0.066809197 0.042849929 -0.027145519 -127.47402 0 1326500 -127.47402 -127.47402 -0.0030614568 0.0004464286 -0.00174713 -0.0078836691 -127.47402 0 1326600 -127.47402 -127.47402 -4.5699916e-06 -2.6810888e-06 -5.642553e-06 -5.386333e-06 -127.47402 0 1326696 -127.47402 -127.47402 -3.2259123e-09 -2.9565055e-09 -3.9595383e-09 -2.761693e-09 -127.47402 0 Loop time of 1.76873 on 1 procs for 964 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 = -127.46630859 -127.474023169 -127.474023169 Force two-norm initial, final = 1.31102 2.60255e-11 Force max component initial, final = 1.27587 8.16092e-12 Final line search alpha, max atom move = 1 8.16092e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4261 | 1.4261 | 1.4261 | 0.0 | 80.63 Neigh | 0.1039 | 0.1039 | 0.1039 | 0.0 | 5.87 Comm | 0.069226 | 0.069226 | 0.069226 | 0.0 | 3.91 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.05 Other | | 0.1683 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 Neighbor list builds = 110 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 : 1326696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326696 -127.40657 -127.40657 170.49662 -39.767871 17.9632 533.29454 -127.40657 0 1326700 -127.40764 -127.40764 -320.36522 -517.91282 -548.54459 105.36176 -127.40764 0 1326800 -127.41232 -127.41232 -1.4920546 -10.463497 3.5778843 2.4094488 -127.41232 0 1326900 -127.41239 -127.41239 -1.9736398 -1.9010424 -1.1911775 -2.8286993 -127.41239 0 1327000 -127.41239 -127.41239 -0.088921221 0.50348022 -0.025798354 -0.74444553 -127.41239 0 1327100 -127.41239 -127.41239 -0.14438486 -0.11666126 -0.084102158 -0.23239118 -127.41239 0 1327200 -127.41239 -127.41239 0.036055655 0.096930876 0.0078178101 0.0034182787 -127.41239 0 1327300 -127.41239 -127.41239 0.0030091818 0.014023495 8.2527366e-05 -0.0050784769 -127.41239 0 1327400 -127.41239 -127.41239 0.0048528873 -0.037503283 0.17406076 -0.12199881 -127.41239 0 1327500 -127.41239 -127.41239 0.0022347478 0.0024868354 0.0011190525 0.0030983555 -127.41239 0 1327600 -127.41239 -127.41239 4.0932185e-05 0.00011476216 3.0414382e-05 -2.2379987e-05 -127.41239 0 1327700 -127.41239 -127.41239 6.7360356e-08 -5.0117166e-08 2.0859593e-07 4.3602303e-08 -127.41239 0 1327800 -127.41239 -127.41239 2.8262124e-10 1.0946978e-09 7.6917322e-09 -7.9385663e-09 -127.41239 0 1327813 -127.41239 -127.41239 -1.9493273e-09 2.1826564e-09 6.8472885e-09 -1.4877927e-08 -127.41239 0 Loop time of 2.33165 on 1 procs for 1117 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 = -127.406571341 -127.412389851 -127.412389851 Force two-norm initial, final = 1.13069 3.57173e-11 Force max component initial, final = 1.09922 3.06657e-11 Final line search alpha, max atom move = 1 3.06657e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7561 | 1.7561 | 1.7561 | 0.0 | 75.32 Neigh | 0.20839 | 0.20839 | 0.20839 | 0.0 | 8.94 Comm | 0.082297 | 0.082297 | 0.082297 | 0.0 | 3.53 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.05 Other | | 0.2833 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 445.897 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 : 1327813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327813 -127.35692 -127.35692 141.20317 -38.586024 16.050869 446.14467 -127.35692 0 1327900 -127.36098 -127.36098 -21.326107 -22.929946 -43.455006 2.4066313 -127.36098 0 1328000 -127.36104 -127.36104 -0.19038768 0.19594266 -1.9222644 1.1551587 -127.36104 0 1328100 -127.36104 -127.36104 0.96326622 -1.0130388 0.39967962 3.5031578 -127.36104 0 1328200 -127.36104 -127.36104 -0.00080960055 -0.010601222 0.0024410057 0.0057314149 -127.36104 0 1328300 -127.36104 -127.36104 -0.0006628919 0.0022766534 -0.0046529293 0.00038760025 -127.36104 0 1328400 -127.36104 -127.36104 -0.001126063 -0.005719624 -0.014640962 0.016982397 -127.36104 0 1328500 -127.36104 -127.36104 -0.00087686782 -0.0050004444 0.0014839489 0.00088589204 -127.36104 0 1328580 -127.36104 -127.36104 -0.0021271074 -0.001084557 -0.0015228953 -0.0037738698 -127.36104 0 Loop time of 1.99327 on 1 procs for 767 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 = -127.356918366 -127.361041385 -127.361041385 Force two-norm initial, final = 0.946908 8.69764e-06 Force max component initial, final = 0.919976 7.78189e-06 Final line search alpha, max atom move = 1 7.78189e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5594 | 1.5594 | 1.5594 | 0.0 | 78.23 Neigh | 0.21597 | 0.21597 | 0.21597 | 0.0 | 10.83 Comm | 0.063988 | 0.063988 | 0.063988 | 0.0 | 3.21 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.04 Other | | 0.153 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51708 ave 51708 max 51708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51708 Ave neighs/atom = 445.759 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 : 1328580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328580 -127.31722 -127.31722 114.41676 -31.655007 14.374015 360.53126 -127.31722 0 1328600 -127.31955 -127.31955 21.622207 -11.802025 14.281752 62.386896 -127.31955 0 1328700 -127.31991 -127.31991 -0.17855693 -1.3517867 0.60078811 0.21532778 -127.31991 0 1328800 -127.31993 -127.31993 0.49249352 0.63218073 0.31241717 0.53288266 -127.31993 0 1328900 -127.31993 -127.31993 0.7054169 1.1913853 0.58925165 0.33561371 -127.31993 0 1329000 -127.31993 -127.31993 0.029583375 0.0086559907 0.063176007 0.016918127 -127.31993 0 1329100 -127.31993 -127.31993 0.0038352507 0.00066015382 0.002769807 0.0080757913 -127.31993 0 1329200 -127.31993 -127.31993 0.0018801838 0.0017786531 0.00089268047 0.0029692178 -127.31993 0 1329291 -127.31993 -127.31993 -1.7093799e-05 -5.5558141e-06 -3.0689998e-05 -1.5035585e-05 -127.31993 0 Loop time of 1.32887 on 1 procs for 711 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 = -127.317223683 -127.319928296 -127.319928296 Force two-norm initial, final = 0.765184 3.2846e-07 Force max component initial, final = 0.743706 6.76978e-08 Final line search alpha, max atom move = 1 6.76978e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0011 | 1.0011 | 1.0011 | 0.0 | 75.33 Neigh | 0.1198 | 0.1198 | 0.1198 | 0.0 | 9.02 Comm | 0.064971 | 0.064971 | 0.064971 | 0.0 | 4.89 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.05 Other | | 0.1422 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 445.897 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 : 1329291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329291 -127.28719 -127.28719 85.345776 -26.389818 9.9342657 272.49288 -127.28719 0 1329300 -127.28839 -127.28839 -78.4484 -69.766662 -190.7226 25.144063 -127.28839 0 1329400 -127.28876 -127.28876 -0.4801628 -0.83224786 -0.31219723 -0.29604331 -127.28876 0 1329500 -127.28876 -127.28876 -0.25269322 -0.10637731 -0.024935107 -0.62676723 -127.28876 0 1329600 -127.28876 -127.28876 -0.0093969898 -0.02663606 0.021288546 -0.022843455 -127.28876 0 1329700 -127.28876 -127.28876 -0.032138136 -0.031515786 -0.027714884 -0.037183739 -127.28876 0 1329800 -127.28876 -127.28876 -7.3184233e-07 -3.8893003e-05 -2.4473104e-05 6.117058e-05 -127.28876 0 1329900 -127.28876 -127.28876 4.2258747e-08 -1.3807055e-07 -5.6806286e-08 3.2165308e-07 -127.28876 0 1330000 -127.28876 -127.28876 -8.5722308e-10 4.5050284e-09 -8.7864171e-09 1.7097194e-09 -127.28876 0 1330100 -127.28876 -127.28876 1.0982658e-11 -6.9869268e-10 9.035872e-11 6.4128194e-10 -127.28876 0 1330146 -127.28876 -127.28876 -1.7211835e-09 -1.1428736e-09 -3.2249404e-09 -7.9573659e-10 -127.28876 0 Loop time of 1.28751 on 1 procs for 855 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 = -127.287194993 -127.28876386 -127.28876386 Force two-norm initial, final = 0.578743 7.34155e-12 Force max component initial, final = 0.562269 6.65582e-12 Final line search alpha, max atom move = 1 6.65582e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0458 | 1.0458 | 1.0458 | 0.0 | 81.22 Neigh | 0.067483 | 0.067483 | 0.067483 | 0.0 | 5.24 Comm | 0.046751 | 0.046751 | 0.046751 | 0.0 | 3.63 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.07 Other | | 0.1265 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51684 ave 51684 max 51684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51684 Ave neighs/atom = 445.552 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 : 1330146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330146 -127.26651 -127.26651 58.78636 -20.467623 8.6040875 188.22262 -127.26651 0 1330200 -127.26723 -127.26723 -9.9756134 -18.294303 -7.8555918 -3.7769455 -127.26723 0 1330300 -127.26727 -127.26727 0.21691769 0.2405643 0.24585665 0.16433213 -127.26727 0 1330400 -127.26727 -127.26727 0.096374473 0.085451289 0.015587878 0.18808425 -127.26727 0 1330500 -127.26727 -127.26727 0.00018143835 0.0022297278 0.00028577937 -0.0019711922 -127.26727 0 1330600 -127.26727 -127.26727 -0.036131487 -0.053319609 -0.019001104 -0.036073748 -127.26727 0 1330700 -127.26727 -127.26727 -0.018938997 -0.054405388 -0.012779676 0.010368074 -127.26727 0 1330800 -127.26727 -127.26727 -0.0024196115 -0.0022453713 -0.0022511503 -0.0027623128 -127.26727 0 1330842 -127.26727 -127.26727 -0.0039232978 -0.0014745905 -0.0058692457 -0.0044260572 -127.26727 0 Loop time of 1.07453 on 1 procs for 696 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 = -127.266514191 -127.267269638 -127.267269638 Force two-norm initial, final = 0.400274 1.60515e-05 Force max component initial, final = 0.388473 1.21153e-05 Final line search alpha, max atom move = 1 1.21153e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86366 | 0.86366 | 0.86366 | 0.0 | 80.38 Neigh | 0.074966 | 0.074966 | 0.074966 | 0.0 | 6.98 Comm | 0.037295 | 0.037295 | 0.037295 | 0.0 | 3.47 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.06 Other | | 0.09781 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51605 ave 51605 max 51605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51605 Ave neighs/atom = 444.871 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 : 1330842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330842 -127.25494 -127.25494 35.24901 -6.9038135 4.9220984 107.72875 -127.25494 0 1330900 -127.25518 -127.25518 -2.4036321 -3.8505996 -2.7622827 -0.59801408 -127.25518 0 1331000 -127.25518 -127.25518 -0.69119824 -0.0029766927 -1.9854673 -0.085150694 -127.25518 0 1331100 -127.25519 -127.25519 -0.24677552 -0.12734304 -0.24870197 -0.36428156 -127.25519 0 1331200 -127.25519 -127.25519 -0.20596644 0.1230813 -0.2865227 -0.45445793 -127.25519 0 1331300 -127.25519 -127.25519 0.027336687 -0.018839851 0.05706603 0.043783883 -127.25519 0 1331400 -127.25519 -127.25519 -0.0063491796 0.026058833 -0.028819489 -0.016286882 -127.25519 0 1331500 -127.25519 -127.25519 -0.00028134202 -0.0014681353 0.0041902178 -0.0035661085 -127.25519 0 1331600 -127.25519 -127.25519 -9.5274455e-05 -0.00011918019 -7.0451517e-05 -9.619166e-05 -127.25519 0 1331700 -127.25519 -127.25519 -2.6106175e-07 -3.3059708e-07 -2.3012675e-07 -2.224614e-07 -127.25519 0 1331729 -127.25519 -127.25519 -2.4838777e-09 -1.2129611e-08 -2.5130967e-09 7.1910746e-09 -127.25519 0 Loop time of 1.38756 on 1 procs for 887 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.25494163 -127.255185961 -127.255185961 Force two-norm initial, final = 0.22805 3.224e-11 Force max component initial, final = 0.222378 2.5041e-11 Final line search alpha, max atom move = 1 2.5041e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1622 | 1.1622 | 1.1622 | 0.0 | 83.76 Neigh | 0.045248 | 0.045248 | 0.045248 | 0.0 | 3.26 Comm | 0.04671 | 0.04671 | 0.04671 | 0.0 | 3.37 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.07 Other | | 0.1323 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51621 ave 51621 max 51621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51621 Ave neighs/atom = 445.009 Neighbor list builds = 47 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 : 1331729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331729 -127.2524 -127.2524 6.5187701 -2.9671263 0.51458855 22.008848 -127.2524 0 1331800 -127.25242 -127.25242 0.086790916 0.040006486 0.021540738 0.19882552 -127.25242 0 1331900 -127.25242 -127.25242 0.025660565 -0.014974346 0.047309727 0.044646315 -127.25242 0 1332000 -127.25242 -127.25242 0.022268515 -0.015326665 0.037828442 0.044303766 -127.25242 0 1332100 -127.25242 -127.25242 -0.00095935976 -0.00067207886 -0.0012913351 -0.00091466529 -127.25242 0 1332142 -127.25242 -127.25242 -0.00010330221 0.0020543531 -0.0029302712 0.00056601148 -127.25242 0 Loop time of 0.769764 on 1 procs for 413 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 = -127.252404 -127.252416215 -127.252416215 Force two-norm initial, final = 0.0471203 7.61902e-06 Force max component initial, final = 0.045436 6.04948e-06 Final line search alpha, max atom move = 1 6.04948e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64556 | 0.64556 | 0.64556 | 0.0 | 83.87 Neigh | 0.011816 | 0.011816 | 0.011816 | 0.0 | 1.53 Comm | 0.020758 | 0.020758 | 0.020758 | 0.0 | 2.70 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.05 Other | | 0.09113 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51597 ave 51597 max 51597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51597 Ave neighs/atom = 444.802 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 : 1332142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332142 -127.25882 -127.25882 -16.438782 6.244267 -2.0126564 -53.547956 -127.25882 0 1332200 -127.25888 -127.25888 -2.5840214 -3.9404596 -2.7631884 -1.0484162 -127.25888 0 1332300 -127.25888 -127.25888 0.26418148 0.20385695 -0.035626085 0.62431357 -127.25888 0 1332400 -127.25888 -127.25888 0.020362342 0.053172027 0.007795387 0.0001196118 -127.25888 0 1332500 -127.25888 -127.25888 0.00043791457 -0.0028913589 -0.0086521589 0.012857261 -127.25888 0 1332600 -127.25888 -127.25888 -4.0636222e-06 2.38423e-06 -8.4801201e-06 -6.0949766e-06 -127.25888 0 1332700 -127.25888 -127.25888 -1.3429612e-08 -7.7218694e-09 -1.5436557e-08 -1.7130408e-08 -127.25888 0 1332800 -127.25888 -127.25888 3.7373093e-09 8.0048958e-09 1.9884733e-09 1.2185588e-09 -127.25888 0 1332836 -127.25888 -127.25888 3.1449217e-09 -1.2307064e-09 6.1909276e-09 4.4745439e-09 -127.25888 0 Loop time of 1.00959 on 1 procs for 694 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 = -127.258815753 -127.258880906 -127.258880906 Force two-norm initial, final = 0.113981 1.7169e-11 Force max component initial, final = 0.110549 1.27805e-11 Final line search alpha, max atom move = 1 1.27805e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83672 | 0.83672 | 0.83672 | 0.0 | 82.88 Neigh | 0.038616 | 0.038616 | 0.038616 | 0.0 | 3.82 Comm | 0.034119 | 0.034119 | 0.034119 | 0.0 | 3.38 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.06 Other | | 0.09934 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51557 ave 51557 max 51557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51557 Ave neighs/atom = 444.457 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332836 -127.27425 -127.27425 -38.850762 16.079024 -3.0951876 -129.53612 -127.27425 0 1332900 -127.27463 -127.27463 -1.9732086 -1.857316 -2.0639814 -1.9983285 -127.27463 0 1333000 -127.27463 -127.27463 0.28335359 0.55178097 -0.082806002 0.38108579 -127.27463 0 1333100 -127.27463 -127.27463 0.034007261 0.24084597 -0.42137884 0.28255466 -127.27463 0 1333200 -127.27463 -127.27463 0.28115033 0.33801951 0.19738994 0.30804155 -127.27463 0 1333300 -127.27463 -127.27463 0.01473525 0.023482194 0.0059141075 0.01480945 -127.27463 0 1333400 -127.27463 -127.27463 0.031883803 0.0035343778 0.074684636 0.017432395 -127.27463 0 1333500 -127.27463 -127.27463 0.0068986467 0.0020599861 0.010504315 0.0081316385 -127.27463 0 1333600 -127.27463 -127.27463 4.8905811e-06 -0.00039406806 -0.00043027797 0.00083901778 -127.27463 0 1333700 -127.27463 -127.27463 -2.3602009e-06 -2.2273692e-06 -2.1934281e-06 -2.6598053e-06 -127.27463 0 1333800 -127.27463 -127.27463 7.337602e-10 1.6928248e-09 6.3448103e-11 4.4500769e-10 -127.27463 0 1333805 -127.27463 -127.27463 -4.4374419e-10 -1.0659303e-09 2.7621535e-10 -5.4151767e-10 -127.27463 0 Loop time of 2.13381 on 1 procs for 969 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 = -127.274247132 -127.274633857 -127.274633857 Force two-norm initial, final = 0.275805 4.15937e-12 Force max component initial, final = 0.267412 2.2002e-12 Final line search alpha, max atom move = 1 2.2002e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.806 | 1.806 | 1.806 | 0.0 | 84.64 Neigh | 0.042821 | 0.042821 | 0.042821 | 0.0 | 2.01 Comm | 0.065757 | 0.065757 | 0.065757 | 0.0 | 3.08 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.04 Other | | 0.218 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51605 ave 51605 max 51605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51605 Ave neighs/atom = 444.871 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 : 1333805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333805 -127.29889 -127.29889 -64.399945 19.199355 -7.49648 -204.90271 -127.29889 0 1333900 -127.29986 -127.29986 4.8832331 10.065522 -0.34890239 4.9330794 -127.29986 0 1334000 -127.29987 -127.29987 -0.58674175 1.0714319 -1.3902559 -1.4414013 -127.29987 0 1334100 -127.29987 -127.29987 -0.11710611 0.45115303 0.016664577 -0.81913594 -127.29987 0 1334200 -127.29987 -127.29987 0.0012733307 -0.0028347497 -0.009331867 0.015986609 -127.29987 0 1334254 -127.29987 -127.29987 0.0027875477 0.02626945 0.010649664 -0.028556471 -127.29987 0 Loop time of 1.35415 on 1 procs for 449 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 = -127.298886663 -127.299869493 -127.299869493 Force two-norm initial, final = 0.43501 8.35206e-05 Force max component initial, final = 0.422949 5.89445e-05 Final line search alpha, max atom move = 1 5.89445e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0359 | 1.0359 | 1.0359 | 0.0 | 76.50 Neigh | 0.17745 | 0.17745 | 0.17745 | 0.0 | 13.10 Comm | 0.063264 | 0.063264 | 0.063264 | 0.0 | 4.67 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.03 Other | | 0.07694 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51605 ave 51605 max 51605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51605 Ave neighs/atom = 444.871 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 : 1334254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334254 -127.333 -127.333 -88.141537 23.51659 -10.241678 -277.69952 -127.333 0 1334300 -127.33476 -127.33476 -6.5213611 -15.552071 -5.2051186 1.1931058 -127.33476 0 1334400 -127.33483 -127.33483 -0.29302224 -0.93731487 0.27654968 -0.21830153 -127.33483 0 1334500 -127.33484 -127.33484 0.19606175 0.092710489 0.91159864 -0.41612388 -127.33484 0 1334600 -127.33484 -127.33484 0.02052952 0.16503697 -0.043738478 -0.059709937 -127.33484 0 1334700 -127.33484 -127.33484 0.0014765741 0.0060108364 0.0029502884 -0.0045314025 -127.33484 0 1334800 -127.33484 -127.33484 0.00014514779 0.00023297853 5.9464362e-05 0.00014300048 -127.33484 0 1334900 -127.33484 -127.33484 1.7509565e-06 5.8454526e-07 -1.259208e-06 5.9275323e-06 -127.33484 0 1335000 -127.33484 -127.33484 1.2222118e-08 -6.1813404e-08 1.1870533e-07 -2.0225571e-08 -127.33484 0 1335100 -127.33484 -127.33484 2.0675421e-08 2.9869114e-08 -3.606283e-08 6.8219979e-08 -127.33484 0 1335194 -127.33484 -127.33484 2.3609233e-09 -7.7329648e-09 1.25235e-08 2.2922349e-09 -127.33484 0 Loop time of 2.94338 on 1 procs for 940 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 = -127.332996555 -127.334839452 -127.334839452 Force two-norm initial, final = 0.589132 3.53738e-11 Force max component initial, final = 0.573103 2.58393e-11 Final line search alpha, max atom move = 1 2.58393e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1937 | 2.1937 | 2.1937 | 0.0 | 74.53 Neigh | 0.25506 | 0.25506 | 0.25506 | 0.0 | 8.67 Comm | 0.11661 | 0.11661 | 0.11661 | 0.0 | 3.96 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.013186 | 0.013186 | 0.013186 | 0.0 | 0.45 Other | | 0.3646 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51669 ave 51669 max 51669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51669 Ave neighs/atom = 445.422 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 : 1335194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335194 -127.37689 -127.37689 -111.06328 28.594432 -13.697896 -348.08639 -127.37689 0 1335200 -127.37887 -127.37887 11.645789 33.780052 23.834959 -22.677642 -127.37887 0 1335300 -127.37982 -127.37982 -3.0856151 0.35327935 -4.8458177 -4.7643071 -127.37982 0 1335400 -127.37985 -127.37985 0.32381723 0.046496738 0.24287048 0.68208448 -127.37985 0 1335500 -127.37985 -127.37985 -0.075905631 -0.084732163 0.040300435 -0.18328517 -127.37985 0 1335600 -127.37985 -127.37985 0.11743237 0.17336307 0.15409026 0.024843793 -127.37985 0 1335700 -127.37985 -127.37985 -0.0020515424 0.0034736035 -0.0010457381 -0.0085824924 -127.37985 0 1335800 -127.37985 -127.37985 0.0010435799 0.00080115893 -0.00050266292 0.0028322436 -127.37985 0 1335900 -127.37985 -127.37985 6.0092794e-05 6.371386e-05 5.5555493e-05 6.1009029e-05 -127.37985 0 1336000 -127.37985 -127.37985 -1.2859871e-08 -2.40739e-08 -1.2817139e-08 -1.6885738e-09 -127.37985 0 1336092 -127.37985 -127.37985 -7.3000564e-10 1.1401321e-09 -2.130997e-09 -1.199152e-09 -127.37985 0 Loop time of 2.09428 on 1 procs for 898 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 = -127.376891426 -127.379851035 -127.379851035 Force two-norm initial, final = 0.738407 6.52898e-12 Force max component initial, final = 0.718177 4.39542e-12 Final line search alpha, max atom move = 1 4.39542e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6175 | 1.6175 | 1.6175 | 0.0 | 77.23 Neigh | 0.23728 | 0.23728 | 0.23728 | 0.0 | 11.33 Comm | 0.071801 | 0.071801 | 0.071801 | 0.0 | 3.43 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.04 Other | | 0.1666 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51669 ave 51669 max 51669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51669 Ave neighs/atom = 445.422 Neighbor list builds = 131 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 : 1336092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336092 -127.4308 -127.4308 -132.85821 31.11967 -14.717223 -414.97708 -127.4308 0 1336100 -127.43369 -127.43369 27.790986 -4.4129087 11.278047 76.507818 -127.43369 0 1336200 -127.43509 -127.43509 -2.8919181 0.95593324 -6.307536 -3.3241515 -127.43509 0 1336300 -127.4351 -127.4351 -0.26567661 0.97775135 -0.94570439 -0.8290768 -127.4351 0 1336400 -127.4351 -127.4351 0.64200889 0.89790721 1.0013558 0.026763623 -127.4351 0 1336500 -127.43511 -127.43511 -0.28997552 -0.057310766 -0.49367741 -0.31893838 -127.43511 0 1336600 -127.43511 -127.43511 -0.023814846 0.026165202 -0.030294023 -0.067315718 -127.43511 0 1336700 -127.43511 -127.43511 -0.044515528 -0.12367592 0.05007972 -0.05995038 -127.43511 0 1336800 -127.43511 -127.43511 0.00043292905 0.0018427912 0.0072660679 -0.0078100719 -127.43511 0 1336900 -127.43511 -127.43511 -1.2724637e-06 -0.0013370111 0.00013703445 0.0011961592 -127.43511 0 1337000 -127.43511 -127.43511 6.0287451e-06 9.0957973e-06 1.1821975e-05 -2.8315368e-06 -127.43511 0 1337100 -127.43511 -127.43511 -1.1835665e-08 -1.4129265e-08 -2.0646409e-08 -7.3132213e-10 -127.43511 0 1337172 -127.43511 -127.43511 1.1315509e-08 2.61177e-08 -4.6291459e-09 1.2457972e-08 -127.43511 0 Loop time of 2.40847 on 1 procs for 1080 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 = -127.430799797 -127.435106104 -127.435106104 Force two-norm initial, final = 0.879764 6.30373e-11 Force max component initial, final = 0.855908 5.38452e-11 Final line search alpha, max atom move = 1 5.38452e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8931 | 1.8931 | 1.8931 | 0.0 | 78.60 Neigh | 0.2088 | 0.2088 | 0.2088 | 0.0 | 8.67 Comm | 0.063211 | 0.063211 | 0.063211 | 0.0 | 2.62 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0011449 | 0.0011449 | 0.0011449 | 0.0 | 0.05 Other | | 0.2419 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337172 -127.49481 -127.49481 -154.98285 30.52013 -18.425883 -477.0428 -127.49481 0 1337200 -127.50004 -127.50004 19.741319 -96.222412 55.681743 99.764626 -127.50004 0 1337300 -127.5006 -127.5006 -1.7626224 2.4966166 -5.6890987 -2.095385 -127.5006 0 1337400 -127.50063 -127.50063 0.21504402 0.19561092 0.2375731 0.21194805 -127.50063 0 1337500 -127.50063 -127.50063 0.070574071 0.087374354 0.024372475 0.099975386 -127.50063 0 1337600 -127.50063 -127.50063 0.0013804594 -0.0006381602 0.0099616057 -0.0051820672 -127.50063 0 1337700 -127.50063 -127.50063 0.0001249504 0.0010298918 -0.0010905653 0.00043552467 -127.50063 0 1337800 -127.50063 -127.50063 1.0824716e-07 2.2026914e-07 2.6551679e-07 -1.6104444e-07 -127.50063 0 1337881 -127.50063 -127.50063 6.2895783e-09 1.5929561e-06 -1.1024484e-06 -4.71639e-07 -127.50063 0 Loop time of 1.98164 on 1 procs for 709 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 = -127.494810882 -127.500626242 -127.500626242 Force two-norm initial, final = 1.01075 4.14188e-09 Force max component initial, final = 0.983536 3.28255e-09 Final line search alpha, max atom move = 1 3.28255e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5262 | 1.5262 | 1.5262 | 0.0 | 77.02 Neigh | 0.16577 | 0.16577 | 0.16577 | 0.0 | 8.37 Comm | 0.083496 | 0.083496 | 0.083496 | 0.0 | 4.21 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.04 Other | | 0.2052 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51778 ave 51778 max 51778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51778 Ave neighs/atom = 446.362 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337881 -127.56834 -127.56834 -174.55527 27.626434 -17.713937 -533.5783 -127.56834 0 1337900 -127.57454 -127.57454 -5.8162992 -13.208932 11.116857 -15.356823 -127.57454 0 1338000 -127.57565 -127.57565 -8.3503701 -10.249537 -6.351812 -8.4497618 -127.57565 0 1338100 -127.57566 -127.57566 -1.1100199 -1.2645552 -1.104987 -0.96051762 -127.57566 0 1338200 -127.57566 -127.57566 -0.14631199 -0.19285533 -0.46138647 0.21530582 -127.57566 0 1338300 -127.57566 -127.57566 -0.01364496 0.019513881 -0.10779604 0.047347285 -127.57566 0 1338400 -127.57566 -127.57566 -0.14859101 -0.095837154 -0.15722246 -0.1927134 -127.57566 0 1338500 -127.57566 -127.57566 -0.0033879786 -0.003588495 0.0091126633 -0.015688104 -127.57566 0 1338566 -127.57566 -127.57566 0.0036366198 0.013060138 0.0054611016 -0.0076113803 -127.57566 0 Loop time of 1.28271 on 1 procs for 685 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 = -127.56834302 -127.575662294 -127.575662294 Force two-norm initial, final = 1.12918 3.3847e-05 Force max component initial, final = 1.0996 2.68987e-05 Final line search alpha, max atom move = 1 2.68987e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8989 | 0.8989 | 0.8989 | 0.0 | 70.08 Neigh | 0.21873 | 0.21873 | 0.21873 | 0.0 | 17.05 Comm | 0.067683 | 0.067683 | 0.067683 | 0.0 | 5.28 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.05 Other | | 0.09656 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51796 ave 51796 max 51796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51796 Ave neighs/atom = 446.517 Neighbor list builds = 152 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338566 -127.64958 -127.64958 -186.03004 20.2564 -15.873966 -562.47255 -127.64958 0 1338600 -127.65733 -127.65733 5.0273561 5.3749474 -0.57830867 10.285429 -127.65733 0 1338700 -127.65801 -127.65801 -1.3804689 1.2091869 -2.2179693 -3.1326242 -127.65801 0 1338800 -127.65802 -127.65802 0.1263237 0.14444342 0.99657958 -0.7620519 -127.65802 0 1338900 -127.65802 -127.65802 -0.56904381 0.047812385 -0.75876695 -0.99617687 -127.65802 0 1339000 -127.65802 -127.65802 0.0041070995 -0.0091229823 0.0082357776 0.013208503 -127.65802 0 1339100 -127.65802 -127.65802 0.0062683336 0.00096005656 0.027667138 -0.0098221939 -127.65802 0 1339200 -127.65802 -127.65802 4.5554571e-05 -0.00017620059 0.00045555424 -0.00014268993 -127.65802 0 1339300 -127.65802 -127.65802 -3.1790846e-09 8.6447508e-07 1.1483774e-06 -2.0223898e-06 -127.65802 0 1339358 -127.65802 -127.65802 -1.2320386e-08 -5.1741849e-09 -3.0433703e-08 -1.3532715e-09 -127.65802 0 Loop time of 2.36469 on 1 procs for 792 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 = -127.64958142 -127.658019186 -127.658019186 Force two-norm initial, final = 1.19014 7.38478e-11 Force max component initial, final = 1.15857 6.26585e-11 Final line search alpha, max atom move = 1 6.26585e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8059 | 1.8059 | 1.8059 | 0.0 | 76.37 Neigh | 0.22723 | 0.22723 | 0.22723 | 0.0 | 9.61 Comm | 0.057574 | 0.057574 | 0.057574 | 0.0 | 2.43 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.04 Other | | 0.2729 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51844 ave 51844 max 51844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51844 Ave neighs/atom = 446.931 Neighbor list builds = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339358 -127.73459 -127.73459 -190.42874 8.3556265 -11.633007 -568.00883 -127.73459 0 1339400 -127.74294 -127.74294 18.118094 0.43099378 7.0571975 46.866092 -127.74294 0 1339500 -127.74334 -127.74334 2.1782406 -1.6400022 3.2271165 4.9476074 -127.74334 0 1339600 -127.74336 -127.74336 -0.078222454 0.30353888 0.27563409 -0.81384034 -127.74336 0 1339700 -127.74336 -127.74336 -0.26741374 0.052237745 -0.38956921 -0.46490976 -127.74336 0 1339800 -127.74336 -127.74336 -0.040827806 -0.266004 -0.031931623 0.1754522 -127.74336 0 1339900 -127.74336 -127.74336 -0.035686982 0.0048562116 0.078340052 -0.19025721 -127.74336 0 1340000 -127.74336 -127.74336 0.088330953 0.13474309 0.10013838 0.030111391 -127.74336 0 1340100 -127.74336 -127.74336 0.013397293 0.023270049 0.026964391 -0.010042562 -127.74336 0 1340200 -127.74336 -127.74336 -0.00095793802 -0.0012278413 -0.00037330714 -0.0012726657 -127.74336 0 1340300 -127.74336 -127.74336 2.2655985e-05 -4.4100526e-05 -2.2470531e-05 0.00013453901 -127.74336 0 1340400 -127.74336 -127.74336 6.3347024e-07 1.64253e-06 2.1370737e-06 -1.8791929e-06 -127.74336 0 1340500 -127.74336 -127.74336 -1.2878306e-08 -4.1595409e-08 2.5283868e-08 -2.2323377e-08 -127.74336 0 1340527 -127.74336 -127.74336 8.2204989e-09 -1.3260207e-09 2.6536276e-09 2.333389e-08 -127.74336 0 Loop time of 2.99172 on 1 procs for 1169 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 = -127.734589664 -127.743361971 -127.743361971 Force two-norm initial, final = 1.20129 6.308e-11 Force max component initial, final = 1.16938 4.80413e-11 Final line search alpha, max atom move = 1 4.80413e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3775 | 2.3775 | 2.3775 | 0.0 | 79.47 Neigh | 0.17079 | 0.17079 | 0.17079 | 0.0 | 5.71 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 3.69 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.05 Other | | 0.3313 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51855 ave 51855 max 51855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51855 Ave neighs/atom = 447.026 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340527 -127.81667 -127.81667 -179.25562 -6.6924569 -2.065792 -529.0086 -127.81667 0 1340600 -127.82416 -127.82416 5.8840029 8.8524204 0.16346848 8.6361199 -127.82416 0 1340700 -127.82431 -127.82431 -4.1697718 0.65362663 -7.9715059 -5.1914362 -127.82431 0 1340800 -127.82436 -127.82436 0.16941552 0.17428357 0.270931 0.063031979 -127.82436 0 1340900 -127.82436 -127.82436 0.00037799319 -0.8466223 0.60352034 0.24423594 -127.82436 0 1341000 -127.82436 -127.82436 0.00073282668 -0.0017861377 -0.0047848358 0.0087694535 -127.82436 0 1341100 -127.82436 -127.82436 0.003071098 0.001628642 0.003065456 0.004519196 -127.82436 0 1341200 -127.82436 -127.82436 0.0012790914 0.00090758938 0.00096621212 0.0019634728 -127.82436 0 1341300 -127.82436 -127.82436 -1.0501603e-06 -1.4898032e-06 -1.4463347e-06 -2.1434303e-07 -127.82436 0 1341306 -127.82436 -127.82436 1.1661949e-07 -1.4646901e-06 -1.3751426e-06 3.1896911e-06 -127.82436 0 Loop time of 3.04861 on 1 procs for 779 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 = -127.816667579 -127.82436206 -127.82436206 Force two-norm initial, final = 1.1189 1.12312e-08 Force max component initial, final = 1.08853 6.56389e-09 Final line search alpha, max atom move = 1 6.56389e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2873 | 2.2873 | 2.2873 | 0.0 | 75.03 Neigh | 0.33592 | 0.33592 | 0.33592 | 0.0 | 11.02 Comm | 0.12104 | 0.12104 | 0.12104 | 0.0 | 3.97 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.03 Other | | 0.3032 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51887 ave 51887 max 51887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51887 Ave neighs/atom = 447.302 Neighbor list builds = 164 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341306 -127.88546 -127.88546 -148.43911 -28.534789 13.827623 -430.61015 -127.88546 0 1341400 -127.89051 -127.89051 -3.9993203 -3.812245 -4.2469043 -3.9388117 -127.89051 0 1341500 -127.89054 -127.89054 -0.50341297 -0.089651369 -2.1517316 0.73114405 -127.89054 0 1341600 -127.89054 -127.89054 0.088731911 0.0013371909 0.031273891 0.23358465 -127.89054 0 1341700 -127.89054 -127.89054 0.093484004 0.12560469 0.11812174 0.036725584 -127.89054 0 1341800 -127.89054 -127.89054 0.010959204 0.0095993018 0.0084839794 0.014794331 -127.89054 0 1341900 -127.89054 -127.89054 -0.00058737071 0.011669844 -0.022604415 0.0091724591 -127.89054 0 1342000 -127.89054 -127.89054 -0.00036190705 8.6724091e-05 -0.00021868022 -0.00095376501 -127.89054 0 1342100 -127.89054 -127.89054 -6.9713662e-07 -1.8618897e-06 -2.1693829e-06 1.9398627e-06 -127.89054 0 1342200 -127.89054 -127.89054 -4.0532089e-08 5.7005759e-08 1.21129e-08 -1.9071493e-07 -127.89054 0 1342214 -127.89054 -127.89054 -1.6742358e-09 -2.4882964e-09 -9.6578105e-10 -1.5686299e-09 -127.89054 0 Loop time of 3.27877 on 1 procs for 908 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.885464077 -127.890536737 -127.890536737 Force two-norm initial, final = 0.913181 1.57981e-11 Force max component initial, final = 0.885648 5.11548e-12 Final line search alpha, max atom move = 1 5.11548e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6128 | 2.6128 | 2.6128 | 0.0 | 79.69 Neigh | 0.19594 | 0.19594 | 0.19594 | 0.0 | 5.98 Comm | 0.13008 | 0.13008 | 0.13008 | 0.0 | 3.97 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.03 Other | | 0.3386 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 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 : 1342214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342214 -127.92868 -127.92868 -91.87834 -50.11099 34.972909 -260.49694 -127.92868 0 1342300 -127.93047 -127.93047 -1.6000017 1.9586541 -6.570168 -0.18849125 -127.93047 0 1342400 -127.93051 -127.93051 0.31467489 -0.14771373 0.45613472 0.63560366 -127.93051 0 1342500 -127.93051 -127.93051 0.12686014 0.14320366 0.1419227 0.095454076 -127.93051 0 1342600 -127.93051 -127.93051 0.003411131 0.039061042 0.085478749 -0.1143064 -127.93051 0 1342700 -127.93051 -127.93051 -0.00033738698 0.0017399014 -0.0010822642 -0.0016697982 -127.93051 0 1342800 -127.93051 -127.93051 -1.1439308e-05 2.1241352e-05 -8.1819095e-05 2.6259817e-05 -127.93051 0 1342825 -127.93051 -127.93051 3.2118987e-06 1.767209e-05 -2.7081079e-06 -5.3282861e-06 -127.93051 0 Loop time of 2.18747 on 1 procs for 611 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 = -127.928681229 -127.930514567 -127.930514567 Force two-norm initial, final = 0.565513 3.90628e-08 Force max component initial, final = 0.535577 3.63258e-08 Final line search alpha, max atom move = 1 3.63258e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6712 | 1.6712 | 1.6712 | 0.0 | 76.40 Neigh | 0.19319 | 0.19319 | 0.19319 | 0.0 | 8.83 Comm | 0.074052 | 0.074052 | 0.074052 | 0.0 | 3.39 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.03 Other | | 0.2481 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51871 ave 51871 max 51871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51871 Ave neighs/atom = 447.164 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342825 -127.93729 -127.93729 -19.345159 -70.878508 58.190522 -45.347492 -127.93729 0 1342900 -127.93736 -127.93736 -0.018358552 1.5559323 0.29873486 -1.9097428 -127.93736 0 1343000 -127.93736 -127.93736 0.023625717 -0.024229412 -0.11219334 0.2072999 -127.93736 0 1343100 -127.93736 -127.93736 0.0012905114 -0.0060393911 0.0020252796 0.0078856458 -127.93736 0 1343120 -127.93736 -127.93736 0.00024731093 0.0016831225 -0.0014441664 0.00050297664 -127.93736 0 Loop time of 1.07509 on 1 procs for 295 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 = -127.937294937 -127.937356958 -127.937356958 Force two-norm initial, final = 0.211445 5.24721e-06 Force max component initial, final = 0.145694 3.45992e-06 Final line search alpha, max atom move = 1 3.45992e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85222 | 0.85222 | 0.85222 | 0.0 | 79.27 Neigh | 0.077696 | 0.077696 | 0.077696 | 0.0 | 7.23 Comm | 0.03587 | 0.03587 | 0.03587 | 0.0 | 3.34 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.03 Other | | 0.1088 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 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 : 1343120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343120 -127.91205 -127.91205 57.764118 -82.867206 79.655618 176.50394 -127.91205 0 1343200 -127.91282 -127.91282 -0.44200747 -1.0512958 -0.73607322 0.46134664 -127.91282 0 1343300 -127.91284 -127.91284 -0.4598136 0.45985903 -1.0502698 -0.78903007 -127.91284 0 1343400 -127.91284 -127.91284 -0.030852731 -0.033702845 -0.031979914 -0.026875433 -127.91284 0 1343500 -127.91284 -127.91284 0.011607715 0.015649442 0.012343555 0.0068301466 -127.91284 0 1343600 -127.91284 -127.91284 7.6724371e-07 -3.8738654e-07 3.0757753e-06 -3.8665765e-07 -127.91284 0 1343700 -127.91284 -127.91284 4.7697704e-10 1.4121179e-11 -8.6791085e-10 2.2847208e-09 -127.91284 0 1343758 -127.91284 -127.91284 -3.2310341e-09 -1.5974157e-09 -3.1533692e-09 -4.9423174e-09 -127.91284 0 Loop time of 2.40547 on 1 procs for 638 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 = -127.912046454 -127.91283651 -127.91283651 Force two-norm initial, final = 0.442004 1.30472e-11 Force max component initial, final = 0.362797 1.01583e-11 Final line search alpha, max atom move = 1 1.01583e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8623 | 1.8623 | 1.8623 | 0.0 | 77.42 Neigh | 0.23682 | 0.23682 | 0.23682 | 0.0 | 9.85 Comm | 0.069645 | 0.069645 | 0.069645 | 0.0 | 2.90 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.03 Other | | 0.2358 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1343758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343758 -127.86309 -127.86309 115.69004 -88.661995 91.975416 343.75671 -127.86309 0 1343800 -127.86571 -127.86571 -2.3193081 -10.884777 6.664509 -2.737656 -127.86571 0 1343900 -127.86591 -127.86591 -2.481281 -0.91908597 -1.0564116 -5.4683454 -127.86591 0 1344000 -127.86591 -127.86591 -0.33464078 0.26158106 -0.37651154 -0.88899188 -127.86591 0 1344100 -127.86591 -127.86591 -0.11588953 -0.12290775 -0.10339238 -0.12136847 -127.86591 0 1344200 -127.86591 -127.86591 -0.03256262 -0.043266275 -0.017125565 -0.037296021 -127.86591 0 1344300 -127.86591 -127.86591 0.0001022445 0.00016108105 0.00022525461 -7.960215e-05 -127.86591 0 1344400 -127.86591 -127.86591 -1.5318583e-06 -1.0141622e-05 -4.1998017e-06 9.745849e-06 -127.86591 0 1344500 -127.86591 -127.86591 7.0801076e-08 2.5060567e-06 -1.9309737e-06 -3.626798e-07 -127.86591 0 1344600 -127.86591 -127.86591 -1.4518928e-09 1.5793744e-09 -7.7552025e-09 1.8201498e-09 -127.86591 0 1344627 -127.86591 -127.86591 -7.9644187e-10 -1.2759842e-10 5.8388126e-10 -2.8456084e-09 -127.86591 0 Loop time of 3.29492 on 1 procs for 869 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.863088453 -127.86591024 -127.86591024 Force two-norm initial, final = 0.773594 7.54975e-12 Force max component initial, final = 0.706666 5.84936e-12 Final line search alpha, max atom move = 1 5.84936e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4928 | 2.4928 | 2.4928 | 0.0 | 75.65 Neigh | 0.27137 | 0.27137 | 0.27137 | 0.0 | 8.24 Comm | 0.18157 | 0.18157 | 0.18157 | 0.0 | 5.51 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.03 Other | | 0.3481 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 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 : 1344627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344627 -127.80344 -127.80344 151.22108 -81.466526 93.693889 441.43589 -127.80344 0 1344700 -127.80777 -127.80777 -15.452405 -1.832073 -5.0501012 -39.47504 -127.80777 0 1344800 -127.80784 -127.80784 -1.0901062 -3.7113261 -0.025584614 0.46659223 -127.80784 0 1344900 -127.80784 -127.80784 0.65242381 1.2456731 0.42914943 0.28244894 -127.80784 0 1345000 -127.80784 -127.80784 -0.030751545 -0.028575228 -0.087644381 0.023964972 -127.80784 0 1345100 -127.80784 -127.80784 -0.064288818 -0.0083675653 -0.058921396 -0.12557749 -127.80784 0 1345200 -127.80784 -127.80784 -0.0068875666 -0.016508447 -0.010552799 0.0063985456 -127.80784 0 1345300 -127.80784 -127.80784 -0.0044708905 -0.0038104112 -0.013124089 0.0035218285 -127.80784 0 1345363 -127.80784 -127.80784 -0.01011118 -0.0064690121 -0.015581298 -0.0082832313 -127.80784 0 Loop time of 2.49875 on 1 procs for 736 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.803443624 -127.807840786 -127.807840786 Force two-norm initial, final = 0.967976 4.02842e-05 Force max component initial, final = 0.907692 3.2046e-05 Final line search alpha, max atom move = 1 3.2046e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9408 | 1.9408 | 1.9408 | 0.0 | 77.67 Neigh | 0.26269 | 0.26269 | 0.26269 | 0.0 | 10.51 Comm | 0.073909 | 0.073909 | 0.073909 | 0.0 | 2.96 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.03 Other | | 0.2204 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51810 ave 51810 max 51810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51810 Ave neighs/atom = 446.638 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345363 -127.74285 -127.74285 158.51299 -76.25241 86.557125 465.23426 -127.74285 0 1345400 -127.74728 -127.74728 69.573291 63.960058 79.080994 65.678821 -127.74728 0 1345500 -127.74761 -127.74761 1.7837979 -1.9682062 5.5174818 1.8021181 -127.74761 0 1345600 -127.74762 -127.74762 -0.18687226 -0.27920047 -0.02573315 -0.25568317 -127.74762 0 1345700 -127.74762 -127.74762 -0.0042553712 0.012533443 -0.022819039 -0.0024805175 -127.74762 0 1345800 -127.74762 -127.74762 -0.0011692789 0.002402255 0.0013492521 -0.0072593438 -127.74762 0 1345900 -127.74762 -127.74762 0.00017762984 0.00020986538 0.00017747129 0.00014555285 -127.74762 0 1346000 -127.74762 -127.74762 2.0581682e-05 2.7009701e-05 2.4678844e-05 1.00565e-05 -127.74762 0 1346100 -127.74762 -127.74762 -1.2154035e-07 6.633672e-07 -2.0775444e-06 1.0495562e-06 -127.74762 0 1346178 -127.74762 -127.74762 -1.4420453e-09 3.3742407e-09 -3.5130922e-09 -4.1872846e-09 -127.74762 0 Loop time of 2.85349 on 1 procs for 815 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.742845519 -127.747620265 -127.747620265 Force two-norm initial, final = 1.01205 1.52366e-11 Force max component initial, final = 0.956936 8.61232e-12 Final line search alpha, max atom move = 1 8.61232e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2705 | 2.2705 | 2.2705 | 0.0 | 79.57 Neigh | 0.19654 | 0.19654 | 0.19654 | 0.0 | 6.89 Comm | 0.10517 | 0.10517 | 0.10517 | 0.0 | 3.69 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.03 Other | | 0.2802 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 Neighbor list builds = 103 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346178 -127.68722 -127.68722 149.69388 -68.689094 75.376917 442.39381 -127.68722 0 1346200 -127.69092 -127.69092 -39.731447 -74.25933 31.953019 -76.888031 -127.69092 0 1346300 -127.69144 -127.69144 2.031431 6.4645019 -0.56752421 0.19731525 -127.69144 0 1346400 -127.69145 -127.69145 1.3258638 1.3993402 0.19635607 2.3818953 -127.69145 0 1346500 -127.69145 -127.69145 -0.21860375 -0.14712473 -0.32414449 -0.18454202 -127.69145 0 1346600 -127.69145 -127.69145 0.010427052 -0.022161054 -0.0069004608 0.06034267 -127.69145 0 1346700 -127.69145 -127.69145 -0.004321511 -0.0055878852 0.0030529719 -0.01042962 -127.69145 0 1346800 -127.69145 -127.69145 0.0021601127 0.0025897085 0.0012073988 0.0026832308 -127.69145 0 1346822 -127.69145 -127.69145 0.00013464214 -0.00054853162 1.4551695e-05 0.00093790633 -127.69145 0 Loop time of 2.41175 on 1 procs for 644 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.687219676 -127.691448842 -127.691448842 Force two-norm initial, final = 0.95831 4.51829e-06 Force max component initial, final = 0.910271 1.92976e-06 Final line search alpha, max atom move = 1 1.92976e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9608 | 1.9608 | 1.9608 | 0.0 | 81.30 Neigh | 0.20754 | 0.20754 | 0.20754 | 0.0 | 8.61 Comm | 0.082629 | 0.082629 | 0.082629 | 0.0 | 3.43 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.03 Other | | 0.1598 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51782 ave 51782 max 51782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51782 Ave neighs/atom = 446.397 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 : 1346822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346822 -127.63949 -127.63949 129.33399 -56.774529 62.789172 381.98734 -127.63949 0 1346900 -127.64265 -127.64265 -3.4922503 4.147199 -8.7702566 -5.8536934 -127.64265 0 1347000 -127.64269 -127.64269 0.13558539 -0.39881973 -2.0011325 2.8067084 -127.64269 0 1347100 -127.64269 -127.64269 0.68532293 1.423893 0.61418869 0.017887134 -127.64269 0 1347200 -127.64269 -127.64269 0.10952725 0.14671915 -0.023056261 0.20491887 -127.64269 0 1347300 -127.64269 -127.64269 -0.12022754 -0.25489468 -0.085748407 -0.020039535 -127.64269 0 1347400 -127.64269 -127.64269 -0.016987963 0.011680729 -0.043816639 -0.018827979 -127.64269 0 1347500 -127.64269 -127.64269 -0.027008216 -0.055124694 -0.0092828058 -0.016617147 -127.64269 0 1347600 -127.64269 -127.64269 0.00063611302 0.0018028105 -0.00048482512 0.00059035369 -127.64269 0 1347700 -127.64269 -127.64269 6.3116491e-05 1.6832249e-05 9.4994062e-05 7.7523162e-05 -127.64269 0 1347800 -127.64269 -127.64269 1.3752931e-05 2.0974052e-05 9.8262068e-06 1.0458536e-05 -127.64269 0 1347854 -127.64269 -127.64269 1.8905231e-05 1.9649588e-05 1.4427288e-05 2.2638817e-05 -127.64269 0 Loop time of 3.68737 on 1 procs for 1032 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 = -127.639489367 -127.642689412 -127.642689412 Force two-norm initial, final = 0.826272 7.3903e-08 Force max component initial, final = 0.786243 4.65961e-08 Final line search alpha, max atom move = 1 4.65961e-08 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.998 | 2.998 | 2.998 | 0.0 | 81.30 Neigh | 0.18776 | 0.18776 | 0.18776 | 0.0 | 5.09 Comm | 0.092524 | 0.092524 | 0.092524 | 0.0 | 2.51 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.03 Other | | 0.4077 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51758 ave 51758 max 51758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51758 Ave neighs/atom = 446.19 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347854 -127.60109 -127.60109 105.20086 -44.228705 49.113122 310.71818 -127.60109 0 1347900 -127.60313 -127.60313 -1.7260013 4.0818192 -7.1922749 -2.0675482 -127.60313 0 1348000 -127.60321 -127.60321 -0.21457715 -2.0155959 0.268073 1.1037914 -127.60321 0 1348100 -127.60321 -127.60321 0.14113492 -0.076787674 0.65085109 -0.15065867 -127.60321 0 1348200 -127.60321 -127.60321 0.18709317 0.62337126 0.079960642 -0.14205239 -127.60321 0 1348300 -127.60321 -127.60321 -0.05047169 -0.087870597 -0.058287795 -0.0052566769 -127.60321 0 1348400 -127.60321 -127.60321 0.00074634227 -0.022294545 0.0038805098 0.020653062 -127.60321 0 1348500 -127.60321 -127.60321 -0.0010994801 0.0036006246 -0.0063733085 -0.00052575627 -127.60321 0 1348600 -127.60321 -127.60321 3.3633327e-05 5.1046998e-05 2.1402342e-05 2.8450639e-05 -127.60321 0 1348700 -127.60321 -127.60321 2.0230766e-08 2.775153e-08 1.2254037e-08 2.068673e-08 -127.60321 0 1348800 -127.60321 -127.60321 -8.8121004e-09 -9.9714894e-09 -1.1730314e-08 -4.7344977e-09 -127.60321 0 1348806 -127.60321 -127.60321 1.5900651e-09 7.4325711e-09 4.9022926e-09 -7.5646684e-09 -127.60321 0 Loop time of 3.65565 on 1 procs for 952 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.60108778 -127.603210848 -127.603210848 Force two-norm initial, final = 0.670808 2.425e-11 Force max component initial, final = 0.639741 1.55747e-11 Final line search alpha, max atom move = 1 1.55747e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9276 | 2.9276 | 2.9276 | 0.0 | 80.08 Neigh | 0.26177 | 0.26177 | 0.26177 | 0.0 | 7.16 Comm | 0.10516 | 0.10516 | 0.10516 | 0.0 | 2.88 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.03 Other | | 0.3599 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51814 ave 51814 max 51814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51814 Ave neighs/atom = 446.672 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 : 1348806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348806 -127.57261 -127.57261 78.742717 -32.734947 36.380182 232.58292 -127.57261 0 1348900 -127.5738 -127.5738 -5.8080905 -5.2204968 -8.687355 -3.5164197 -127.5738 0 1349000 -127.5738 -127.5738 -0.20180461 0.19940345 -1.4511204 0.64630315 -127.5738 0 1349100 -127.5738 -127.5738 0.10640711 -0.17968196 0.30705499 0.19184829 -127.5738 0 1349200 -127.5738 -127.5738 0.19227815 0.39071887 0.055881304 0.13023429 -127.5738 0 1349300 -127.5738 -127.5738 0.027204743 0.051578695 0.0047129538 0.025322579 -127.5738 0 1349400 -127.5738 -127.5738 0.002949308 0.0037174625 -0.0055679261 0.010698387 -127.5738 0 1349500 -127.5738 -127.5738 0.00065186697 0.0011965833 0.00097141678 -0.00021239922 -127.5738 0 1349600 -127.5738 -127.5738 5.0596527e-08 -1.9034574e-08 -2.8596366e-08 1.9942052e-07 -127.5738 0 1349700 -127.5738 -127.5738 4.5389814e-09 4.56948e-09 5.8329513e-09 3.2145128e-09 -127.5738 0 1349800 -127.5738 -127.5738 -5.0276713e-10 -1.6182308e-09 4.5218699e-09 -4.4119405e-09 -127.5738 0 1349823 -127.5738 -127.5738 4.4195004e-10 2.7361742e-10 2.3453352e-10 8.1769919e-10 -127.5738 0 Loop time of 3.24073 on 1 procs for 1017 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.572614512 -127.573803511 -127.573803511 Force two-norm initial, final = 0.501701 2.88419e-12 Force max component initial, final = 0.478987 1.68397e-12 Final line search alpha, max atom move = 1 1.68397e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6746 | 2.6746 | 2.6746 | 0.0 | 82.53 Neigh | 0.16451 | 0.16451 | 0.16451 | 0.0 | 5.08 Comm | 0.090855 | 0.090855 | 0.090855 | 0.0 | 2.80 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.03 Other | | 0.3095 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51744 ave 51744 max 51744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51744 Ave neighs/atom = 446.069 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 : 1349823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349823 -127.55439 -127.55439 46.406974 -24.873505 21.055909 143.03852 -127.55439 0 1349900 -127.55487 -127.55487 -2.978202 0.73876942 -7.2466526 -2.4267227 -127.55487 0 1350000 -127.55488 -127.55488 -0.14164765 0.023841371 -0.99288221 0.5440979 -127.55488 0 1350100 -127.55488 -127.55488 -0.13081526 -0.53431552 -0.0022685052 0.14413824 -127.55488 0 1350200 -127.55488 -127.55488 -0.05557374 -0.058950414 -0.09672269 -0.011048115 -127.55488 0 1350300 -127.55488 -127.55488 -0.031252777 -0.060846938 -0.044663421 0.011752028 -127.55488 0 1350400 -127.55488 -127.55488 0.012615782 0.010256226 0.013139895 0.014451226 -127.55488 0 1350500 -127.55488 -127.55488 -0.0057962835 0.015278494 -0.016642352 -0.016024993 -127.55488 0 1350600 -127.55488 -127.55488 2.4887812e-06 4.9447086e-05 5.1182133e-05 -9.3162876e-05 -127.55488 0 1350700 -127.55488 -127.55488 -5.958104e-08 5.880517e-08 -2.4317919e-07 5.6308953e-09 -127.55488 0 1350800 -127.55488 -127.55488 1.2710039e-08 1.3410804e-08 1.4505349e-08 1.0213963e-08 -127.55488 0 1350804 -127.55488 -127.55488 7.7932892e-09 2.6517626e-09 1.8700513e-09 1.8858054e-08 -127.55488 0 Loop time of 2.96647 on 1 procs for 981 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.554391654 -127.55487665 -127.55487665 Force two-norm initial, final = 0.310167 3.96613e-11 Force max component initial, final = 0.294633 3.88438e-11 Final line search alpha, max atom move = 1 3.88438e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.452 | 2.452 | 2.452 | 0.0 | 82.66 Neigh | 0.11667 | 0.11667 | 0.11667 | 0.0 | 3.93 Comm | 0.083523 | 0.083523 | 0.083523 | 0.0 | 2.82 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.03 Other | | 0.313 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51745 ave 51745 max 51745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51745 Ave neighs/atom = 446.078 Neighbor list builds = 61 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350804 -127.54646 -127.54646 20.202062 -9.1082774 9.1043169 60.610146 -127.54646 0 1350900 -127.54655 -127.54655 -0.50306585 1.6965962 -0.18466494 -3.0211288 -127.54655 0 1351000 -127.54655 -127.54655 -0.13485848 -0.87589189 -0.51667703 0.98799349 -127.54655 0 1351100 -127.54655 -127.54655 0.51470799 1.1725929 0.32503099 0.046500118 -127.54655 0 1351200 -127.54655 -127.54655 0.014176638 -0.1135408 0.10786534 0.048205373 -127.54655 0 1351300 -127.54655 -127.54655 0.020997 -0.0020936764 0.023804359 0.041280317 -127.54655 0 1351400 -127.54655 -127.54655 0.037941681 0.014293688 0.02868505 0.070846304 -127.54655 0 1351500 -127.54655 -127.54655 0.010789226 0.01769407 -0.0091485569 0.023822166 -127.54655 0 1351548 -127.54655 -127.54655 -0.00027811959 -0.00030022716 -0.00034222597 -0.00019190564 -127.54655 0 Loop time of 2.38716 on 1 procs for 744 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.546460395 -127.546554359 -127.546554359 Force two-norm initial, final = 0.131312 4.07107e-06 Force max component initial, final = 0.124861 7.05041e-07 Final line search alpha, max atom move = 1 7.05041e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9827 | 1.9827 | 1.9827 | 0.0 | 83.06 Neigh | 0.069228 | 0.069228 | 0.069228 | 0.0 | 2.90 Comm | 0.052547 | 0.052547 | 0.052547 | 0.0 | 2.20 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.03 Other | | 0.2818 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51761 ave 51761 max 51761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51761 Ave neighs/atom = 446.216 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 : 1351548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351548 -127.54875 -127.54875 -6.9297515 0.59256618 -2.9691974 -18.412623 -127.54875 0 1351600 -127.54876 -127.54876 -1.1518222 -1.6914063 -0.98043809 -0.78362226 -127.54876 0 1351700 -127.54876 -127.54876 -0.027122136 -0.060732637 0.041822242 -0.062456012 -127.54876 0 1351800 -127.54876 -127.54876 -0.0096522766 -0.086898311 0.091617151 -0.03367567 -127.54876 0 1351900 -127.54876 -127.54876 -0.064132717 -0.12018751 -0.044945835 -0.02726481 -127.54876 0 1352000 -127.54876 -127.54876 -8.8472989e-05 -0.00018293789 -0.00071843474 0.00063595366 -127.54876 0 1352100 -127.54876 -127.54876 -9.6637373e-08 -4.634221e-07 -8.3393995e-07 1.0074499e-06 -127.54876 0 1352200 -127.54876 -127.54876 -7.9701637e-09 -5.4681435e-08 1.2734568e-08 1.8036376e-08 -127.54876 0 1352300 -127.54876 -127.54876 5.2752435e-09 2.0182484e-09 6.469736e-09 7.337746e-09 -127.54876 0 1352306 -127.54876 -127.54876 8.5238066e-09 4.7299076e-09 1.4927225e-08 5.9142872e-09 -127.54876 0 Loop time of 2.4371 on 1 procs for 758 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.548751613 -127.548758239 -127.548758239 Force two-norm initial, final = 0.0392027 3.46362e-11 Force max component initial, final = 0.0379332 3.07521e-11 Final line search alpha, max atom move = 1 3.07521e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9894 | 1.9894 | 1.9894 | 0.0 | 81.63 Neigh | 0.025714 | 0.025714 | 0.025714 | 0.0 | 1.06 Comm | 0.11222 | 0.11222 | 0.11222 | 0.0 | 4.60 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.03 Other | | 0.3088 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51771 ave 51771 max 51771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51771 Ave neighs/atom = 446.302 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 : 1352306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352306 -127.56134 -127.56134 -28.379836 17.94075 -13.401046 -89.679213 -127.56134 0 1352400 -127.56154 -127.56154 0.55693163 -0.65002936 1.1655867 1.1552376 -127.56154 0 1352500 -127.56155 -127.56155 -0.040518991 -0.059963161 0.042617301 -0.10421111 -127.56155 0 1352600 -127.56155 -127.56155 -0.0019731343 0.025542148 0.026505875 -0.057967426 -127.56155 0 1352700 -127.56155 -127.56155 -8.9346482e-05 -3.4454797e-05 -0.00015325817 -8.0326479e-05 -127.56155 0 1352800 -127.56155 -127.56155 -3.8641689e-07 -3.372558e-06 2.646316e-06 -4.3300865e-07 -127.56155 0 1352900 -127.56155 -127.56155 -9.9579305e-09 6.971905e-09 -1.2243941e-08 -2.4601756e-08 -127.56155 0 1352954 -127.56155 -127.56155 -1.0638995e-09 1.2180713e-10 -8.5347305e-11 -3.2281584e-09 -127.56155 0 Loop time of 2.35329 on 1 procs for 648 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.561340123 -127.561546555 -127.561546555 Force two-norm initial, final = 0.195599 9.31252e-12 Force max component initial, final = 0.184751 6.65049e-12 Final line search alpha, max atom move = 1 6.65049e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8864 | 1.8864 | 1.8864 | 0.0 | 80.16 Neigh | 0.11384 | 0.11384 | 0.11384 | 0.0 | 4.84 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 4.86 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.03 Other | | 0.2377 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51771 ave 51771 max 51771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51771 Ave neighs/atom = 446.302 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 : 1352954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352954 -127.58415 -127.58415 -56.84435 26.224953 -25.514945 -171.24306 -127.58415 0 1353000 -127.5848 -127.5848 -5.1562425 2.7844033 -10.418731 -7.8343998 -127.5848 0 1353100 -127.58485 -127.58485 1.8990145 4.069888 -5.0729588 6.7001143 -127.58485 0 1353200 -127.58485 -127.58485 0.25399412 0.22637201 0.22031913 0.31529123 -127.58485 0 1353300 -127.58485 -127.58485 -0.10625151 -0.12797484 0.18032644 -0.37110613 -127.58485 0 1353400 -127.58485 -127.58485 -0.015054795 -0.0042248194 -0.032403403 -0.0085361624 -127.58485 0 1353500 -127.58485 -127.58485 -2.8773509e-05 -9.8476866e-05 -0.00018472379 0.00019688013 -127.58485 0 1353600 -127.58485 -127.58485 -1.0219017e-05 -1.3679648e-05 1.2707729e-05 -2.9685131e-05 -127.58485 0 1353700 -127.58485 -127.58485 -6.2991649e-08 -4.4444251e-07 -1.9225628e-07 4.4772384e-07 -127.58485 0 1353800 -127.58485 -127.58485 2.6629902e-09 8.6596287e-09 9.4471016e-10 -1.6153683e-09 -127.58485 0 1353864 -127.58485 -127.58485 -4.9909328e-10 2.0573323e-09 -2.0782846e-09 -1.4763275e-09 -127.58485 0 Loop time of 3.72919 on 1 procs for 910 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.584147636 -127.584852774 -127.584852774 Force two-norm initial, final = 0.369694 7.72974e-12 Force max component initial, final = 0.352757 4.28065e-12 Final line search alpha, max atom move = 1 4.28065e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0422 | 3.0422 | 3.0422 | 0.0 | 81.58 Neigh | 0.21476 | 0.21476 | 0.21476 | 0.0 | 5.76 Comm | 0.11545 | 0.11545 | 0.11545 | 0.0 | 3.10 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.03 Other | | 0.3554 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51755 ave 51755 max 51755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51755 Ave neighs/atom = 446.164 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 : 1353864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353864 -127.61704 -127.61704 -80.911426 34.127669 -35.710097 -241.15185 -127.61704 0 1353900 -127.61839 -127.61839 -2.4508345 -12.807381 8.9823364 -3.5274586 -127.61839 0 1354000 -127.61848 -127.61848 -0.55128412 -0.8352528 -0.79654484 -0.022054705 -127.61848 0 1354100 -127.61848 -127.61848 -0.050342858 0.62219056 -0.13837248 -0.63484665 -127.61848 0 1354200 -127.61848 -127.61848 0.32284239 0.26740636 0.49452987 0.20659093 -127.61848 0 1354300 -127.61848 -127.61848 0.056582189 0.006350821 0.17273814 -0.0093423992 -127.61848 0 1354400 -127.61848 -127.61848 0.021396099 0.01296467 0.012913871 0.038309757 -127.61848 0 1354500 -127.61848 -127.61848 0.00018209786 -0.0046022763 0.0021820365 0.0029665334 -127.61848 0 1354516 -127.61848 -127.61848 0.00019570678 -0.00090845146 0.0021775564 -0.00068198461 -127.61848 0 Loop time of 2.80427 on 1 procs for 652 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.617040354 -127.618481532 -127.618481532 Force two-norm initial, final = 0.519931 5.97385e-06 Force max component initial, final = 0.496694 4.4842e-06 Final line search alpha, max atom move = 1 4.4842e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1982 | 2.1982 | 2.1982 | 0.0 | 78.39 Neigh | 0.25772 | 0.25772 | 0.25772 | 0.0 | 9.19 Comm | 0.092272 | 0.092272 | 0.092272 | 0.0 | 3.29 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.03 Other | | 0.2551 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354516 -127.65959 -127.65959 -102.83447 44.533438 -46.58784 -306.44902 -127.65959 0 1354600 -127.66193 -127.66193 -10.219474 -2.0695065 -21.31487 -7.2740453 -127.66193 0 1354700 -127.66195 -127.66195 -1.2727042 -3.3683543 -1.1711951 0.72143679 -127.66195 0 1354800 -127.66196 -127.66196 0.042439024 0.10400647 -0.059557424 0.082868023 -127.66196 0 1354900 -127.66196 -127.66196 -0.0031419472 -0.0016022361 -0.002958969 -0.0048646365 -127.66196 0 1355000 -127.66196 -127.66196 0.00012545001 -0.00082352769 -0.0002502593 0.001450137 -127.66196 0 1355100 -127.66196 -127.66196 7.41056e-06 8.3960334e-06 5.0309723e-06 8.8046742e-06 -127.66196 0 1355200 -127.66196 -127.66196 1.8305424e-09 -2.5346107e-09 -4.9829059e-09 1.3009144e-08 -127.66196 0 1355221 -127.66196 -127.66196 -2.1260762e-10 -3.2926813e-10 2.0887468e-10 -5.1742943e-10 -127.66196 0 Loop time of 2.70735 on 1 procs for 705 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 = -127.659592481 -127.661955056 -127.661955056 Force two-norm initial, final = 0.661316 2.8327e-12 Force max component initial, final = 0.631052 1.06553e-12 Final line search alpha, max atom move = 1 1.06553e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0619 | 2.0619 | 2.0619 | 0.0 | 76.16 Neigh | 0.28498 | 0.28498 | 0.28498 | 0.0 | 10.53 Comm | 0.083225 | 0.083225 | 0.083225 | 0.0 | 3.07 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.03 Other | | 0.2761 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 124 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 : 1355221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355221 -127.71078 -127.71078 -121.70145 54.253605 -59.102686 -360.25528 -127.71078 0 1355300 -127.71403 -127.71403 2.4754912 4.2681523 2.1302739 1.0280474 -127.71403 0 1355400 -127.71411 -127.71411 0.76325007 2.3810841 -0.50218286 0.410849 -127.71411 0 1355500 -127.71411 -127.71411 0.11044918 0.84945142 -1.7793161 1.2612122 -127.71411 0 1355600 -127.71411 -127.71411 -0.010860182 -0.00090976159 -0.056662904 0.024992121 -127.71411 0 1355700 -127.71411 -127.71411 -0.032420493 -0.04022255 -0.0070370232 -0.050001906 -127.71411 0 1355800 -127.71411 -127.71411 8.0129685e-05 -0.0021247868 0.0023809441 -1.5768236e-05 -127.71411 0 1355900 -127.71411 -127.71411 7.6962817e-06 7.5664245e-06 5.6830137e-06 9.839407e-06 -127.71411 0 1356000 -127.71411 -127.71411 4.0337434e-10 4.4501889e-09 1.1745698e-09 -4.4146357e-09 -127.71411 0 1356094 -127.71411 -127.71411 1.2874584e-09 1.706807e-09 1.2319052e-09 9.2366313e-10 -127.71411 0 Loop time of 3.38973 on 1 procs for 873 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.710775101 -127.714106803 -127.714106803 Force two-norm initial, final = 0.779353 6.94639e-12 Force max component initial, final = 0.741652 3.5124e-12 Final line search alpha, max atom move = 1 3.5124e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6626 | 2.6626 | 2.6626 | 0.0 | 78.55 Neigh | 0.21135 | 0.21135 | 0.21135 | 0.0 | 6.23 Comm | 0.1431 | 0.1431 | 0.1431 | 0.0 | 4.22 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.03 Other | | 0.3714 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51879 ave 51879 max 51879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51879 Ave neighs/atom = 447.233 Neighbor list builds = 96 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356094 -127.76844 -127.76844 -137.10968 60.81406 -69.619322 -402.52377 -127.76844 0 1356100 -127.77121 -127.77121 -59.926331 -50.79383 -55.914135 -73.071029 -127.77121 0 1356200 -127.77253 -127.77253 -22.170765 -18.624118 -25.94493 -21.943248 -127.77253 0 1356300 -127.77258 -127.77258 -0.25320783 0.62123016 -1.3109249 -0.069928704 -127.77258 0 1356400 -127.77258 -127.77258 0.43950236 1.3661154 -0.4025461 0.35493775 -127.77258 0 1356500 -127.77258 -127.77258 0.18428956 0.084202258 0.18548448 0.28318194 -127.77258 0 1356600 -127.77258 -127.77258 0.0035481014 0.0025812245 0.0042677649 0.0037953149 -127.77258 0 1356700 -127.77258 -127.77258 7.8972489e-05 2.9239388e-05 0.0001206021 8.7075981e-05 -127.77258 0 1356800 -127.77258 -127.77258 -1.4632122e-05 -1.5360154e-05 -1.4076824e-05 -1.4459389e-05 -127.77258 0 1356900 -127.77258 -127.77258 1.9636947e-09 2.8249939e-09 3.2044053e-09 -1.3831499e-10 -127.77258 0 1356957 -127.77258 -127.77258 5.1728529e-10 4.3721716e-10 -4.0705418e-10 1.5216929e-09 -127.77258 0 Loop time of 2.89741 on 1 procs for 863 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 = -127.768441862 -127.772584064 -127.772584064 Force two-norm initial, final = 0.871446 6.66104e-12 Force max component initial, final = 0.82841 3.13185e-12 Final line search alpha, max atom move = 1 3.13185e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3709 | 2.3709 | 2.3709 | 0.0 | 81.83 Neigh | 0.15398 | 0.15398 | 0.15398 | 0.0 | 5.31 Comm | 0.058365 | 0.058365 | 0.058365 | 0.0 | 2.01 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.03 Other | | 0.313 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51916 ave 51916 max 51916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51916 Ave neighs/atom = 447.552 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 : 1356957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356957 -127.82867 -127.82867 -136.73387 69.305971 -77.393499 -402.11409 -127.82867 0 1357000 -127.83274 -127.83274 19.79725 3.4362208 25.349481 30.606049 -127.83274 0 1357100 -127.83298 -127.83298 -0.23242885 0.26320402 -0.035810188 -0.92468038 -127.83298 0 1357200 -127.83299 -127.83299 -0.27933045 -0.29375637 -0.21942311 -0.32481187 -127.83299 0 1357300 -127.83299 -127.83299 -0.25703927 -0.39276227 -0.25307367 -0.12528188 -127.83299 0 1357400 -127.83299 -127.83299 -0.011223898 0.02129234 0.022645851 -0.077609884 -127.83299 0 1357500 -127.83299 -127.83299 -0.0025392546 -0.0099039187 -0.0041571392 0.0064432941 -127.83299 0 1357600 -127.83299 -127.83299 -0.00033832774 0.00054891124 -0.00060987634 -0.00095401812 -127.83299 0 1357700 -127.83299 -127.83299 1.197788e-06 3.0838404e-06 -4.5390809e-07 9.6343176e-07 -127.83299 0 1357800 -127.83299 -127.83299 2.9267686e-09 -4.1240531e-09 -4.8792904e-09 1.7783649e-08 -127.83299 0 1357900 -127.83299 -127.83299 7.879634e-09 1.0024202e-08 8.3852662e-09 5.229434e-09 -127.83299 0 1357920 -127.83299 -127.83299 -1.416142e-09 -1.0148096e-09 -9.4617792e-10 -2.2874386e-09 -127.83299 0 Loop time of 2.78503 on 1 procs for 963 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 = -127.828674155 -127.832986118 -127.832986118 Force two-norm initial, final = 0.876874 6.23194e-12 Force max component initial, final = 0.827279 4.70629e-12 Final line search alpha, max atom move = 1 4.70629e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2073 | 2.2073 | 2.2073 | 0.0 | 79.25 Neigh | 0.18232 | 0.18232 | 0.18232 | 0.0 | 6.55 Comm | 0.099989 | 0.099989 | 0.099989 | 0.0 | 3.59 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.04 Other | | 0.2942 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51969 ave 51969 max 51969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51969 Ave neighs/atom = 448.009 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 : 1357920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357920 -127.88435 -127.88435 -123.67499 74.364935 -81.821621 -363.56829 -127.88435 0 1358000 -127.88786 -127.88786 -2.769578 -21.415223 3.6236077 9.4828811 -127.88786 0 1358100 -127.88795 -127.88795 -0.013390912 1.023474 0.63560347 -1.6992502 -127.88795 0 1358200 -127.88795 -127.88795 0.18375714 -0.31777897 0.59062922 0.27842118 -127.88795 0 1358300 -127.88795 -127.88795 -0.18255651 -0.22009899 -0.14906621 -0.17850432 -127.88795 0 1358400 -127.88795 -127.88795 0.0099540991 0.037754803 -0.031962582 0.024070076 -127.88795 0 1358500 -127.88795 -127.88795 0.011735697 0.052041988 0.0053510448 -0.022185942 -127.88795 0 1358600 -127.88795 -127.88795 0.00034071053 -0.0029342572 0.004315859 -0.00035947017 -127.88795 0 1358700 -127.88795 -127.88795 -0.0027144663 -0.0022483148 -0.0020919573 -0.0038031267 -127.88795 0 1358800 -127.88795 -127.88795 -3.2232232e-06 -2.5768233e-06 -3.3381238e-06 -3.7547224e-06 -127.88795 0 1358900 -127.88795 -127.88795 -1.2685098e-09 -1.1234773e-08 7.5304114e-09 -1.0116796e-10 -127.88795 0 1358934 -127.88795 -127.88795 -1.5087315e-11 -3.4734648e-11 4.4731188e-10 -4.5783917e-10 -127.88795 0 Loop time of 3.00085 on 1 procs for 1014 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 = -127.884346151 -127.88794991 -127.88794991 Force two-norm initial, final = 0.801996 3.69847e-12 Force max component initial, final = 0.747724 9.41668e-13 Final line search alpha, max atom move = 1 9.41668e-13 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3752 | 2.3752 | 2.3752 | 0.0 | 79.15 Neigh | 0.23711 | 0.23711 | 0.23711 | 0.0 | 7.90 Comm | 0.086351 | 0.086351 | 0.086351 | 0.0 | 2.88 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.03 Other | | 0.3009 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 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 : 1358934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358934 -127.92541 -127.92541 -89.338635 75.518094 -80.442667 -263.09133 -127.92541 0 1359000 -127.92724 -127.92724 -3.419913 -5.3440793 -2.1997493 -2.7159105 -127.92724 0 1359100 -127.92728 -127.92728 -0.20367679 -0.20892841 -0.1960017 -0.20610026 -127.92728 0 1359200 -127.92728 -127.92728 0.033233895 0.029117755 0.03651935 0.034064578 -127.92728 0 1359300 -127.92728 -127.92728 -0.26719097 -0.30719123 -0.45846522 -0.035916464 -127.92728 0 1359400 -127.92728 -127.92728 -0.0023675277 -0.0012333612 -0.0035295424 -0.0023396794 -127.92728 0 1359500 -127.92728 -127.92728 -5.7399449e-05 -5.4646693e-05 -3.6153491e-05 -8.1398164e-05 -127.92728 0 1359600 -127.92728 -127.92728 -5.0357353e-06 -5.2468781e-06 -6.6783753e-06 -3.1819524e-06 -127.92728 0 1359614 -127.92728 -127.92728 -1.3216823e-07 -4.2899693e-07 3.3355994e-07 -3.010677e-07 -127.92728 0 Loop time of 2.53604 on 1 procs for 680 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.925412975 -127.927284938 -127.927284938 Force two-norm initial, final = 0.601104 1.97707e-09 Force max component initial, final = 0.540916 8.81679e-10 Final line search alpha, max atom move = 1 8.81679e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9219 | 1.9219 | 1.9219 | 0.0 | 75.78 Neigh | 0.27856 | 0.27856 | 0.27856 | 0.0 | 10.98 Comm | 0.068367 | 0.068367 | 0.068367 | 0.0 | 2.70 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.03 Other | | 0.2663 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51994 ave 51994 max 51994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51994 Ave neighs/atom = 448.224 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 : 1359614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359614 -127.93977 -127.93977 -28.464266 74.272808 -69.801763 -89.863841 -127.93977 0 1359700 -127.94 -127.94 3.0791671 4.438096 4.9143353 -0.11493002 -127.94 0 1359800 -127.94 -127.94 -0.026221256 -0.021811026 0.0049169421 -0.061769683 -127.94 0 1359900 -127.94 -127.94 -0.047029935 -0.11580097 -0.10052069 0.075231858 -127.94 0 1360000 -127.94 -127.94 -0.00037569731 -0.002239776 9.6169622e-05 0.0010165145 -127.94 0 1360069 -127.94 -127.94 8.0056828e-05 8.8246886e-05 9.1457894e-05 6.0465702e-05 -127.94 0 Loop time of 1.42514 on 1 procs for 455 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.939766911 -127.9399977 -127.9399977 Force two-norm initial, final = 0.282962 3.06807e-07 Force max component initial, final = 0.184722 1.88007e-07 Final line search alpha, max atom move = 1 1.88007e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1461 | 1.1461 | 1.1461 | 0.0 | 80.42 Neigh | 0.074362 | 0.074362 | 0.074362 | 0.0 | 5.22 Comm | 0.053918 | 0.053918 | 0.053918 | 0.0 | 3.78 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.03 Other | | 0.1502 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1360069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360069 -127.91897 -127.91897 51.84909 66.48915 -52.336978 141.3951 -127.91897 0 1360100 -127.91942 -127.91942 0.24261163 -4.9422427 5.0743964 0.59568118 -127.91942 0 1360200 -127.91946 -127.91946 0.11933253 0.16094332 -1.9247298 2.1217841 -127.91946 0 1360300 -127.91947 -127.91947 -0.010289134 0.10587348 -0.070694416 -0.066046471 -127.91947 0 1360400 -127.91947 -127.91947 0.0073829915 0.023174965 -0.030195887 0.029169896 -127.91947 0 1360500 -127.91947 -127.91947 4.3440788e-05 4.0525044e-05 4.3626524e-05 4.6170797e-05 -127.91947 0 1360542 -127.91947 -127.91947 1.3480594e-06 1.1830732e-05 8.0894944e-07 -8.595503e-06 -127.91947 0 Loop time of 1.48354 on 1 procs for 473 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.918972213 -127.91946517 -127.91946517 Force two-norm initial, final = 0.345942 5.60032e-08 Force max component initial, final = 0.29063 2.43187e-08 Final line search alpha, max atom move = 1 2.43187e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1767 | 1.1767 | 1.1767 | 0.0 | 79.32 Neigh | 0.053122 | 0.053122 | 0.053122 | 0.0 | 3.58 Comm | 0.034855 | 0.034855 | 0.034855 | 0.0 | 2.35 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.03 Other | | 0.2182 | | | 14.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 1360542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360542 -127.86432 -127.86432 131.52737 47.258291 -29.934268 377.25809 -127.86432 0 1360600 -127.86751 -127.86751 -52.983371 -84.083515 -84.013962 9.1473642 -127.86751 0 1360700 -127.86764 -127.86764 -0.0257652 0.10168074 0.029844756 -0.2088211 -127.86764 0 1360800 -127.86764 -127.86764 -0.13032454 -0.26193915 -0.26412682 0.13509235 -127.86764 0 1360900 -127.86764 -127.86764 -0.015081284 -0.02940673 -0.019383488 0.0035463657 -127.86764 0 1361000 -127.86764 -127.86764 0.0033797546 0.014496987 -0.0044057821 4.8059272e-05 -127.86764 0 1361100 -127.86764 -127.86764 0.00012053139 -0.00060304633 -1.3809924e-05 0.00097845043 -127.86764 0 1361200 -127.86764 -127.86764 -2.3550605e-05 -3.6363885e-05 -1.7995352e-05 -1.6292577e-05 -127.86764 0 1361300 -127.86764 -127.86764 5.5916438e-09 -1.6282815e-08 3.7357531e-08 -4.2997847e-09 -127.86764 0 1361362 -127.86764 -127.86764 -1.0354357e-08 -1.0296359e-08 -5.3948847e-09 -1.5371827e-08 -127.86764 0 Loop time of 2.50577 on 1 procs for 820 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 = -127.864315099 -127.867642647 -127.867642647 Force two-norm initial, final = 0.80654 4.6555e-11 Force max component initial, final = 0.775518 3.15973e-11 Final line search alpha, max atom move = 1 3.15973e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9619 | 1.9619 | 1.9619 | 0.0 | 78.29 Neigh | 0.17122 | 0.17122 | 0.17122 | 0.0 | 6.83 Comm | 0.071861 | 0.071861 | 0.071861 | 0.0 | 2.87 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0099115 | 0.0099115 | 0.0099115 | 0.0 | 0.40 Other | | 0.2907 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1361362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361362 -127.78679 -127.78679 194.97891 26.417015 -6.112558 564.63227 -127.78679 0 1361400 -127.79334 -127.79334 -23.102099 -0.065617517 -41.74047 -27.50021 -127.79334 0 1361500 -127.79388 -127.79388 -0.86820866 2.5048357 -3.7664282 -1.3430336 -127.79388 0 1361600 -127.79388 -127.79388 -0.22197078 -1.1629918 1.1620925 -0.66501308 -127.79388 0 1361700 -127.79389 -127.79389 0.0094767445 0.033332432 -0.078582698 0.073680499 -127.79389 0 1361800 -127.79389 -127.79389 -0.1223951 -0.012995134 -0.16917305 -0.18501712 -127.79389 0 1361900 -127.79389 -127.79389 -0.035673136 -0.064202445 -0.048171966 0.0053550033 -127.79389 0 1362000 -127.79389 -127.79389 0.013154304 0.027890266 0.015085339 -0.0035126925 -127.79389 0 1362100 -127.79389 -127.79389 -0.059322476 -0.03630241 -0.09320546 -0.048459558 -127.79389 0 1362200 -127.79389 -127.79389 -7.2737759e-05 -8.6861471e-05 -7.5271562e-05 -5.6080244e-05 -127.79389 0 1362214 -127.79389 -127.79389 4.5993523e-06 1.9854272e-05 3.6190139e-05 -4.2246355e-05 -127.79389 0 Loop time of 2.56 on 1 procs for 852 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 = -127.786789041 -127.793885125 -127.793885125 Force two-norm initial, final = 1.19585 1.40724e-07 Force max component initial, final = 1.16102 8.68614e-08 Final line search alpha, max atom move = 1 8.68614e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0111 | 2.0111 | 2.0111 | 0.0 | 78.56 Neigh | 0.19263 | 0.19263 | 0.19263 | 0.0 | 7.52 Comm | 0.13323 | 0.13323 | 0.13323 | 0.0 | 5.20 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.03 Other | | 0.222 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 113 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362214 -127.70028 -127.70028 224.35531 -2.6226484 8.6600823 667.02851 -127.70028 0 1362300 -127.70974 -127.70974 13.748458 9.3143385 -54.375946 86.306981 -127.70974 0 1362400 -127.7098 -127.7098 -0.5491121 0.41171957 0.10060626 -2.1596621 -127.7098 0 1362500 -127.70981 -127.70981 -0.028110153 -0.0709293 -0.091836945 0.078435787 -127.70981 0 1362600 -127.70981 -127.70981 0.051654082 -0.060826856 0.1161815 0.0996076 -127.70981 0 1362700 -127.70981 -127.70981 0.0016622493 0.0017995652 0.004400022 -0.0012128394 -127.70981 0 1362800 -127.70981 -127.70981 0.0020760577 0.0059465115 0.0029112382 -0.0026295766 -127.70981 0 1362806 -127.70981 -127.70981 0.00070374434 0.0024496631 -0.00093295013 0.00059452004 -127.70981 0 Loop time of 1.85437 on 1 procs for 592 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 = -127.700280148 -127.70980769 -127.70980769 Force two-norm initial, final = 1.41121 5.68849e-06 Force max component initial, final = 1.37214 5.04227e-06 Final line search alpha, max atom move = 1 5.04227e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3957 | 1.3957 | 1.3957 | 0.0 | 75.26 Neigh | 0.25565 | 0.25565 | 0.25565 | 0.0 | 13.79 Comm | 0.050933 | 0.050933 | 0.050933 | 0.0 | 2.75 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.03 Other | | 0.1514 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362806 -127.61471 -127.61471 232.9284 -16.910956 17.200671 698.49548 -127.61471 0 1362900 -127.62471 -127.62471 -1.2773542 -3.9539049 3.236351 -3.1145088 -127.62471 0 1363000 -127.62482 -127.62482 0.60632519 1.084948 2.0707884 -1.3367608 -127.62482 0 1363100 -127.62482 -127.62482 -0.58785404 -0.53206096 -0.62138262 -0.61011854 -127.62482 0 1363200 -127.62482 -127.62482 0.01036985 -0.084840849 0.14255966 -0.026609264 -127.62482 0 1363300 -127.62482 -127.62482 -0.00016935165 -0.00016381253 -0.00016670266 -0.00017753975 -127.62482 0 1363400 -127.62482 -127.62482 -3.9979837e-07 -6.5717963e-08 -1.2817648e-07 -1.0055007e-06 -127.62482 0 1363500 -127.62482 -127.62482 2.154386e-09 6.8511576e-08 -2.4919308e-08 -3.712911e-08 -127.62482 0 1363600 -127.62482 -127.62482 -3.6850293e-10 -3.817332e-10 3.3128257e-10 -1.0550582e-09 -127.62482 0 1363630 -127.62482 -127.62482 -7.0757242e-10 -7.4999524e-10 -9.5457558e-10 -4.1814644e-10 -127.62482 0 Loop time of 2.75552 on 1 procs for 824 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.614710215 -127.624821412 -127.624821412 Force two-norm initial, final = 1.47782 4.20096e-12 Force max component initial, final = 1.43757 1.9655e-12 Final line search alpha, max atom move = 1 1.9655e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1586 | 2.1586 | 2.1586 | 0.0 | 78.34 Neigh | 0.24795 | 0.24795 | 0.24795 | 0.0 | 9.00 Comm | 0.075023 | 0.075023 | 0.075023 | 0.0 | 2.72 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.03 Other | | 0.2729 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 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 : 1363630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363630 -127.53562 -127.53562 220.99551 -29.737369 20.605275 672.11862 -127.53562 0 1363700 -127.54458 -127.54458 4.571931 23.313243 -17.026654 7.4292041 -127.54458 0 1363800 -127.54485 -127.54485 1.7406119 3.3071335 0.80711731 1.1075848 -127.54485 0 1363900 -127.54485 -127.54485 0.098700598 -0.36080363 0.29024464 0.36666079 -127.54485 0 1364000 -127.54485 -127.54485 -0.063063135 -0.053864281 -0.051136161 -0.084188965 -127.54485 0 1364100 -127.54485 -127.54485 0.0053232666 0.010061669 0.01174997 -0.0058418394 -127.54485 0 1364200 -127.54485 -127.54485 0.001076361 0.00020478526 -0.0004915049 0.0035158027 -127.54485 0 1364300 -127.54485 -127.54485 -0.001374665 -0.0016109147 -0.0014008256 -0.0011122547 -127.54485 0 1364384 -127.54485 -127.54485 -0.00057317436 -0.00037460595 -0.00069226938 -0.00065264774 -127.54485 0 Loop time of 2.06252 on 1 procs for 754 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 = -127.535623538 -127.54485394 -127.54485394 Force two-norm initial, final = 1.42282 2.12399e-06 Force max component initial, final = 1.38399 1.42612e-06 Final line search alpha, max atom move = 1 1.42612e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5251 | 1.5251 | 1.5251 | 0.0 | 73.94 Neigh | 0.20544 | 0.20544 | 0.20544 | 0.0 | 9.96 Comm | 0.090691 | 0.090691 | 0.090691 | 0.0 | 4.40 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.04 Other | | 0.2403 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364384 -127.57315 -127.57315 -71.11429 -15.209019 19.695828 -217.82968 -127.57315 0 1364400 -127.57412 -127.57412 25.464277 43.565749 32.580263 0.24681899 -127.57412 0 1364500 -127.5743 -127.5743 -0.74874586 6.915485 -0.73218843 -8.4295342 -127.5743 0 1364600 -127.5743 -127.5743 0.1364901 0.15953525 0.33045825 -0.080523201 -127.5743 0 1364700 -127.5743 -127.5743 -0.033966128 -0.031822137 0.25341887 -0.32349512 -127.5743 0 1364800 -127.5743 -127.5743 -0.027736442 0.019885169 -0.10210177 -0.00099272447 -127.5743 0 1364900 -127.5743 -127.5743 -0.050791568 -0.088379933 0.064630652 -0.12862542 -127.5743 0 1365000 -127.5743 -127.5743 0.0033026605 -0.06844222 0.03628986 0.042060341 -127.5743 0 1365100 -127.5743 -127.5743 -0.0050095864 -0.0053336983 -0.0036595447 -0.0060355162 -127.5743 0 1365200 -127.5743 -127.5743 -0.00097503568 -0.000405909 -0.0056730422 0.0031538441 -127.5743 0 1365300 -127.5743 -127.5743 -0.00032328897 -0.0027185283 9.5055237e-05 0.0016536062 -127.5743 0 1365400 -127.5743 -127.5743 -9.0021599e-05 0.00018836458 -0.00069132882 0.00023289944 -127.5743 0 1365500 -127.5743 -127.5743 -4.2141544e-06 -3.0283861e-05 1.4431018e-05 3.2103796e-06 -127.5743 0 1365600 -127.5743 -127.5743 3.7366336e-08 3.2783927e-08 4.3580756e-08 3.5734324e-08 -127.5743 0 1365698 -127.5743 -127.5743 -5.141062e-10 1.7542128e-10 -4.8003459e-10 -1.2377053e-09 -127.5743 0 Loop time of 5.04845 on 1 procs for 1314 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.573145697 -127.574299881 -127.574299881 Force two-norm initial, final = 0.463273 3.87932e-12 Force max component initial, final = 0.448772 2.54995e-12 Final line search alpha, max atom move = 1 2.54995e-12 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0048 | 4.0048 | 4.0048 | 0.0 | 79.33 Neigh | 0.23714 | 0.23714 | 0.23714 | 0.0 | 4.70 Comm | 0.23557 | 0.23557 | 0.23557 | 0.0 | 4.67 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.01 Modify | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.03 Other | | 0.5692 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 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 : 1365698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365698 -127.49562 -127.49562 197.92584 -39.778484 25.405624 608.15039 -127.49562 0 1365700 -127.4961 -127.4961 1.6398119 43.26832 40.050717 -78.399602 -127.4961 0 1365800 -127.50303 -127.50303 1.3582472 -7.720585 10.890962 0.90436466 -127.50303 0 1365900 -127.5031 -127.5031 0.14353739 0.67117185 0.24536934 -0.48592902 -127.5031 0 1366000 -127.5031 -127.5031 0.13026325 0.44223668 -0.40305614 0.35160922 -127.5031 0 1366100 -127.5031 -127.5031 -0.12590958 -0.14789587 -0.12782097 -0.10201191 -127.5031 0 1366200 -127.5031 -127.5031 -0.02168425 -0.0020693585 0.0046172216 -0.067600612 -127.5031 0 1366300 -127.5031 -127.5031 -0.0091719812 -0.029997746 0.015922306 -0.013440504 -127.5031 0 1366400 -127.5031 -127.5031 -0.036976694 -0.041989544 -0.031962191 -0.036978347 -127.5031 0 1366471 -127.5031 -127.5031 -0.017749556 -0.020008814 0.0073261032 -0.040565958 -127.5031 0 Loop time of 3.13428 on 1 procs for 773 steps with 116 atoms 40.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.495624481 -127.503097621 -127.503097621 Force two-norm initial, final = 1.28856 9.5487e-05 Force max component initial, final = 1.25267 8.35553e-05 Final line search alpha, max atom move = 1 8.35553e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6085 | 2.6085 | 2.6085 | 0.0 | 83.22 Neigh | 0.18253 | 0.18253 | 0.18253 | 0.0 | 5.82 Comm | 0.082841 | 0.082841 | 0.082841 | 0.0 | 2.64 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.03 Other | | 0.2594 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51716 ave 51716 max 51716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51716 Ave neighs/atom = 445.828 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 : 1366471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366471 -127.43556 -127.43556 172.82514 -38.917377 24.839937 532.55286 -127.43556 0 1366500 -127.44089 -127.44089 -15.068335 -4.3982524 -9.2203423 -31.586411 -127.44089 0 1366600 -127.44135 -127.44135 0.15321211 0.13132762 2.4783202 -2.1500115 -127.44135 0 1366700 -127.44136 -127.44136 -2.040502 -2.3634151 -2.7695863 -0.98850446 -127.44136 0 1366800 -127.44136 -127.44136 0.11394951 0.051057312 0.18757367 0.10321755 -127.44136 0 1366900 -127.44136 -127.44136 0.10007442 0.01896328 -0.15411741 0.43537738 -127.44136 0 1367000 -127.44136 -127.44136 0.0079120223 -0.0018668778 0.019640724 0.0059622208 -127.44136 0 1367100 -127.44136 -127.44136 0.00010933416 0.00034250081 0.00010912694 -0.00012362527 -127.44136 0 1367200 -127.44136 -127.44136 8.4768619e-08 9.7558352e-07 -1.0250661e-06 3.0378839e-07 -127.44136 0 1367300 -127.44136 -127.44136 3.3140093e-09 1.2143841e-08 -4.3128454e-09 2.111033e-09 -127.44136 0 1367337 -127.44136 -127.44136 -6.7721628e-10 -1.547387e-09 -4.3884391e-10 -4.5417967e-11 -127.44136 0 Loop time of 3.27434 on 1 procs for 866 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.435562584 -127.441358587 -127.441358587 Force two-norm initial, final = 1.12924 4.18664e-12 Force max component initial, final = 1.09747 3.19036e-12 Final line search alpha, max atom move = 1 3.19036e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6077 | 2.6077 | 2.6077 | 0.0 | 79.64 Neigh | 0.22406 | 0.22406 | 0.22406 | 0.0 | 6.84 Comm | 0.11526 | 0.11526 | 0.11526 | 0.0 | 3.52 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.03 Other | | 0.3261 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367337 -127.38562 -127.38562 141.71859 -40.28415 21.387115 444.05282 -127.38562 0 1367400 -127.38963 -127.38963 27.554679 10.05386 58.257594 14.352582 -127.38963 0 1367500 -127.38972 -127.38972 0.21945385 0.60553111 -0.53986985 0.59270028 -127.38972 0 1367600 -127.38972 -127.38972 -0.48836846 -0.47822907 -1.3458855 0.35900917 -127.38972 0 1367700 -127.38972 -127.38972 0.00043064222 -8.1120795e-05 -0.00044974667 0.0018227941 -127.38972 0 1367800 -127.38972 -127.38972 0.00040315194 3.3504635e-05 0.00070670317 0.00046924801 -127.38972 0 1367900 -127.38972 -127.38972 2.2794827e-07 -1.3412496e-07 -2.129826e-07 1.0309524e-06 -127.38972 0 1367952 -127.38972 -127.38972 8.4549165e-08 1.410126e-07 5.2681199e-07 -4.141771e-07 -127.38972 0 Loop time of 2.15228 on 1 procs for 615 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.38561591 -127.389721002 -127.389721002 Force two-norm initial, final = 0.943303 1.44106e-09 Force max component initial, final = 0.915478 1.08644e-09 Final line search alpha, max atom move = 1 1.08644e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5831 | 1.5831 | 1.5831 | 0.0 | 73.56 Neigh | 0.27582 | 0.27582 | 0.27582 | 0.0 | 12.82 Comm | 0.1114 | 0.1114 | 0.1114 | 0.0 | 5.18 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.03 Other | | 0.1811 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51708 ave 51708 max 51708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51708 Ave neighs/atom = 445.759 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367952 -127.34555 -127.34555 115.27035 -33.327242 18.810312 360.32798 -127.34555 0 1368000 -127.34814 -127.34814 2.8446372 4.4164181 1.6791005 2.4383931 -127.34814 0 1368100 -127.34825 -127.34825 -1.8202619 -0.71687161 4.0680919 -8.8120061 -127.34825 0 1368200 -127.34826 -127.34826 1.4947384 5.9731838 -0.44387172 -1.0450969 -127.34826 0 1368300 -127.34826 -127.34826 0.025325266 0.056389391 -0.0075141191 0.027100526 -127.34826 0 1368400 -127.34826 -127.34826 0.0066258527 -0.03343664 0.097935391 -0.044621193 -127.34826 0 1368500 -127.34826 -127.34826 -0.0024259219 -0.03578128 -0.015911054 0.044414569 -127.34826 0 1368600 -127.34826 -127.34826 -0.0063897658 -0.023887437 0.010804822 -0.0060866827 -127.34826 0 1368700 -127.34826 -127.34826 -0.011675819 -0.013937725 -0.013063121 -0.0080266113 -127.34826 0 1368800 -127.34826 -127.34826 -7.9408878e-06 9.4071573e-05 -7.6708276e-05 -4.118596e-05 -127.34826 0 1368900 -127.34826 -127.34826 -2.4102222e-07 -1.8740092e-07 -9.790365e-08 -4.377621e-07 -127.34826 0 1368917 -127.34826 -127.34826 6.3326829e-08 5.3384955e-08 6.676853e-08 6.9827003e-08 -127.34826 0 Loop time of 3.20477 on 1 procs for 965 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.345549167 -127.348257612 -127.348257612 Force two-norm initial, final = 0.765445 3.19146e-10 Force max component initial, final = 0.743134 1.4401e-10 Final line search alpha, max atom move = 1 1.4401e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5291 | 2.5291 | 2.5291 | 0.0 | 78.92 Neigh | 0.32559 | 0.32559 | 0.32559 | 0.0 | 10.16 Comm | 0.073329 | 0.073329 | 0.073329 | 0.0 | 2.29 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.03 Other | | 0.2755 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 Neighbor list builds = 143 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 : 1368917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368917 -127.31522 -127.31522 85.722971 -27.391504 12.354708 272.20571 -127.31522 0 1369000 -127.31676 -127.31676 -2.2794059 -1.0239849 -1.9150979 -3.899135 -127.31676 0 1369100 -127.31679 -127.31679 -0.074672507 -0.31381768 0.40237348 -0.31257332 -127.31679 0 1369200 -127.31679 -127.31679 0.0017531726 0.34417768 -0.25081428 -0.088103875 -127.31679 0 1369300 -127.31679 -127.31679 0.0028223052 0.0021556611 0.0032943791 0.0030168753 -127.31679 0 1369400 -127.31679 -127.31679 0.00033538131 0.00015653453 0.00053799721 0.0003116122 -127.31679 0 1369500 -127.31679 -127.31679 1.0365047e-06 1.801128e-06 -1.636077e-06 2.9444629e-06 -127.31679 0 1369600 -127.31679 -127.31679 6.3720317e-09 -1.2632339e-08 2.5440392e-08 6.3080423e-09 -127.31679 0 1369602 -127.31679 -127.31679 9.3933099e-08 2.014835e-07 -1.2236187e-08 9.2551983e-08 -127.31679 0 Loop time of 2.26102 on 1 procs for 685 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.315215054 -127.316786746 -127.316786746 Force two-norm initial, final = 0.578554 4.68138e-10 Force max component initial, final = 0.561561 4.15766e-10 Final line search alpha, max atom move = 1 4.15766e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7597 | 1.7597 | 1.7597 | 0.0 | 77.83 Neigh | 0.2482 | 0.2482 | 0.2482 | 0.0 | 10.98 Comm | 0.085247 | 0.085247 | 0.085247 | 0.0 | 3.77 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.03 Other | | 0.1669 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51700 ave 51700 max 51700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51700 Ave neighs/atom = 445.69 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 : 1369602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369602 -127.29434 -127.29434 58.023656 -21.185763 7.9658843 187.29085 -127.29434 0 1369700 -127.29509 -127.29509 2.7256888 -0.0060708462 4.8892094 3.2939279 -127.29509 0 1369800 -127.2951 -127.2951 0.38023939 0.44810205 0.58434854 0.10826757 -127.2951 0 1369900 -127.2951 -127.2951 -0.02097269 -8.1527955e-05 -0.065704395 0.002867854 -127.2951 0 1370000 -127.2951 -127.2951 -0.025102291 -0.039160275 -0.02326963 -0.012876968 -127.2951 0 1370100 -127.2951 -127.2951 -0.0088193751 0.014454283 -0.01799953 -0.022912878 -127.2951 0 1370200 -127.2951 -127.2951 -0.0017195783 -0.0012998799 -0.0017281248 -0.0021307303 -127.2951 0 1370300 -127.2951 -127.2951 -3.7831298e-05 -2.2452779e-05 -3.186663e-05 -5.9174485e-05 -127.2951 0 1370400 -127.2951 -127.2951 2.9822471e-09 1.2173649e-09 1.203543e-09 6.5258334e-09 -127.2951 0 1370500 -127.2951 -127.2951 1.0709731e-09 8.4457534e-10 3.1971822e-09 -8.2883826e-10 -127.2951 0 1370562 -127.2951 -127.2951 -9.2343512e-10 -2.4083836e-10 -1.5771898e-09 -9.5227719e-10 -127.2951 0 Loop time of 3.05264 on 1 procs for 960 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.294342728 -127.295095909 -127.295095909 Force two-norm initial, final = 0.398481 6.02318e-12 Force max component initial, final = 0.38647 3.25496e-12 Final line search alpha, max atom move = 1 3.25496e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3851 | 2.3851 | 2.3851 | 0.0 | 78.13 Neigh | 0.19082 | 0.19082 | 0.19082 | 0.0 | 6.25 Comm | 0.15784 | 0.15784 | 0.15784 | 0.0 | 5.17 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.03 Other | | 0.3177 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51666 ave 51666 max 51666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51666 Ave neighs/atom = 445.397 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370562 -127.2827 -127.2827 35.29595 -7.2354944 5.8412445 107.2821 -127.2827 0 1370600 -127.28293 -127.28293 -4.645501 -9.193092 10.535085 -15.278496 -127.28293 0 1370700 -127.28294 -127.28294 0.33688905 -0.31464894 0.95280699 0.37250912 -127.28294 0 1370800 -127.28294 -127.28294 0.20405012 0.26655389 -0.23175473 0.57735121 -127.28294 0 1370900 -127.28294 -127.28294 0.035031325 0.038046597 0.19417892 -0.12713154 -127.28294 0 1371000 -127.28294 -127.28294 -0.0049979473 -0.0012752694 -0.013832829 0.00011425602 -127.28294 0 1371100 -127.28294 -127.28294 -0.022566451 -0.043673839 0.0085577007 -0.032583216 -127.28294 0 1371200 -127.28294 -127.28294 -0.018765654 -0.0059179934 0.0040407326 -0.054419702 -127.28294 0 1371300 -127.28294 -127.28294 -0.0070498834 -0.0045755925 -0.0062731714 -0.010300886 -127.28294 0 1371400 -127.28294 -127.28294 8.5529175e-10 -1.2586506e-07 -7.8068265e-08 2.064992e-07 -127.28294 0 1371500 -127.28294 -127.28294 9.4917183e-09 1.8919695e-08 -1.9514542e-08 2.9070002e-08 -127.28294 0 1371578 -127.28294 -127.28294 -1.124153e-08 2.2601303e-08 -2.5135413e-08 -3.119048e-08 -127.28294 0 Loop time of 3.0231 on 1 procs for 1016 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.282699996 -127.282943164 -127.282943164 Force two-norm initial, final = 0.227252 9.65979e-11 Force max component initial, final = 0.221409 6.43714e-11 Final line search alpha, max atom move = 1 6.43714e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5808 | 2.5808 | 2.5808 | 0.0 | 85.37 Neigh | 0.11012 | 0.11012 | 0.11012 | 0.0 | 3.64 Comm | 0.085402 | 0.085402 | 0.085402 | 0.0 | 2.82 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.03 Other | | 0.2455 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51613 ave 51613 max 51613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51613 Ave neighs/atom = 444.94 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 : 1371578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371578 -127.2802 -127.2802 6.3491609 -2.9400419 0.68015816 21.307367 -127.2802 0 1371600 -127.28021 -127.28021 2.9991928 0.0049426709 2.4930542 6.4995816 -127.28021 0 1371700 -127.28021 -127.28021 -0.0029488885 -0.0010862724 -0.0093009377 0.0015405446 -127.28021 0 1371800 -127.28021 -127.28021 -2.1061407e-06 0.00073282336 -0.0010077343 0.00026859249 -127.28021 0 1371891 -127.28021 -127.28021 -1.4246582e-06 3.2667467e-05 7.093146e-05 -0.0001078729 -127.28021 0 Loop time of 1.05172 on 1 procs for 313 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.280203315 -127.280214842 -127.280214842 Force two-norm initial, final = 0.0456554 3.02278e-07 Force max component initial, final = 0.0439785 2.2265e-07 Final line search alpha, max atom move = 1 2.2265e-07 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82684 | 0.82684 | 0.82684 | 0.0 | 78.62 Neigh | 0.022735 | 0.022735 | 0.022735 | 0.0 | 2.16 Comm | 0.07235 | 0.07235 | 0.07235 | 0.0 | 6.88 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.03 Other | | 0.1294 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51613 ave 51613 max 51613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51613 Ave neighs/atom = 444.94 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 : 1371891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371891 -127.28681 -127.28681 -15.865431 7.767129 -1.4433434 -53.920078 -127.28681 0 1371900 -127.28686 -127.28686 6.3328092 -1.7509315 15.384371 5.3649881 -127.28686 0 1372000 -127.28688 -127.28688 -0.81018707 -0.15569159 -0.25615338 -2.0187162 -127.28688 0 1372100 -127.28688 -127.28688 -0.1577018 -0.56071092 0.51006143 -0.42245592 -127.28688 0 1372200 -127.28688 -127.28688 0.0065280065 -0.51823054 0.062580191 0.47523436 -127.28688 0 1372300 -127.28688 -127.28688 -0.16445227 -0.14269835 -0.44475843 0.09409998 -127.28688 0 1372400 -127.28688 -127.28688 -0.13364371 -0.03939453 -0.18841989 -0.17311671 -127.28688 0 1372500 -127.28688 -127.28688 -0.047826915 0.014968239 -0.12093099 -0.037517988 -127.28688 0 1372600 -127.28688 -127.28688 -0.014894229 0.015442232 0.03262688 -0.092751799 -127.28688 0 1372700 -127.28688 -127.28688 -1.5878335e-05 -1.1048662e-05 -1.6852688e-05 -1.9733656e-05 -127.28688 0 1372800 -127.28688 -127.28688 -4.7419336e-07 -1.4824899e-06 -2.8196325e-07 3.4187307e-07 -127.28688 0 1372895 -127.28688 -127.28688 -3.092815e-10 -3.1735684e-09 1.4208487e-09 8.248752e-10 -127.28688 0 Loop time of 2.73849 on 1 procs for 1004 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 = -127.286814019 -127.28688106 -127.28688106 Force two-norm initial, final = 0.115172 7.99171e-12 Force max component initial, final = 0.111293 6.55004e-12 Final line search alpha, max atom move = 1 6.55004e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3387 | 2.3387 | 2.3387 | 0.0 | 85.40 Neigh | 0.046967 | 0.046967 | 0.046967 | 0.0 | 1.72 Comm | 0.12124 | 0.12124 | 0.12124 | 0.0 | 4.43 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.04 Other | | 0.2303 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51605 ave 51605 max 51605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51605 Ave neighs/atom = 444.871 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 : 1372895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372895 -127.30258 -127.30258 -41.010289 14.603496 -5.9498715 -131.68449 -127.30258 0 1372900 -127.30284 -127.30284 -50.370408 -26.58807 -37.599808 -86.923345 -127.30284 0 1373000 -127.30298 -127.30298 2.4940927 2.9874088 3.0626726 1.4321966 -127.30298 0 1373100 -127.30298 -127.30298 -0.37157336 -1.2845351 0.65284603 -0.48303102 -127.30298 0 1373200 -127.30298 -127.30298 -0.67723864 -1.7478476 0.34889786 -0.63276614 -127.30298 0 1373300 -127.30298 -127.30298 -0.12530698 -0.1992288 0.14489384 -0.32158598 -127.30298 0 1373400 -127.30298 -127.30298 -0.00045458754 0.0013662493 -0.0012113947 -0.0015186172 -127.30298 0 1373500 -127.30298 -127.30298 -3.4786266e-06 -1.6883557e-05 4.9627695e-06 1.4849079e-06 -127.30298 0 1373600 -127.30298 -127.30298 1.0430693e-08 1.5430542e-08 -2.3922167e-10 1.6100757e-08 -127.30298 0 1373700 -127.30298 -127.30298 9.3322915e-09 9.4088391e-08 -7.2032807e-08 5.9412898e-09 -127.30298 0 1373738 -127.30298 -127.30298 -7.0129944e-10 -2.2761136e-10 -5.9555118e-10 -1.2807358e-09 -127.30298 0 Loop time of 2.95656 on 1 procs for 843 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.302584094 -127.302983004 -127.302983004 Force two-norm initial, final = 0.280118 5.27319e-12 Force max component initial, final = 0.27179 2.64337e-12 Final line search alpha, max atom move = 1 2.64337e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3419 | 2.3419 | 2.3419 | 0.0 | 79.21 Neigh | 0.15489 | 0.15489 | 0.15489 | 0.0 | 5.24 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 4.33 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.024303 | 0.024303 | 0.024303 | 0.0 | 0.82 Other | | 0.3072 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51637 ave 51637 max 51637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51637 Ave neighs/atom = 445.147 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 : 1373738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373738 -127.32767 -127.32767 -64.713584 20.898703 -8.7350614 -206.30439 -127.32767 0 1373800 -127.32863 -127.32863 -8.3010639 -8.2554561 4.7597549 -21.407491 -127.32863 0 1373900 -127.32867 -127.32867 -0.16099548 -0.29955109 -0.044192617 -0.13924273 -127.32867 0 1374000 -127.32867 -127.32867 -0.043312681 0.12885736 -0.16950282 -0.089292578 -127.32867 0 1374100 -127.32867 -127.32867 0.27997303 -0.22508048 0.27243467 0.79256491 -127.32867 0 1374200 -127.32867 -127.32867 0.11701964 0.19094817 0.088655494 0.071455258 -127.32867 0 1374300 -127.32867 -127.32867 -0.035517913 -0.01584108 -0.045695521 -0.045017137 -127.32867 0 1374400 -127.32867 -127.32867 0.02380318 0.076289134 0.034242641 -0.039122235 -127.32867 0 1374500 -127.32867 -127.32867 -0.0022014464 0.028118506 -0.036943286 0.0022204411 -127.32867 0 1374600 -127.32867 -127.32867 -2.7213633e-05 -2.6009857e-05 -3.1438959e-05 -2.4192084e-05 -127.32867 0 1374700 -127.32867 -127.32867 -1.1832562e-07 -2.8497775e-07 -2.7233844e-07 2.0233932e-07 -127.32867 0 1374800 -127.32867 -127.32867 2.6753094e-09 2.9095781e-09 1.8519076e-09 3.2644426e-09 -127.32867 0 1374819 -127.32867 -127.32867 -3.5046731e-09 -5.8953283e-09 -4.0540512e-09 -5.6463969e-10 -127.32867 0 Loop time of 4.03498 on 1 procs for 1081 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.327674886 -127.328674325 -127.328674325 Force two-norm initial, final = 0.438394 1.63622e-11 Force max component initial, final = 0.425751 1.21637e-11 Final line search alpha, max atom move = 1 1.21637e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3633 | 3.3633 | 3.3633 | 0.0 | 83.35 Neigh | 0.15012 | 0.15012 | 0.15012 | 0.0 | 3.72 Comm | 0.13183 | 0.13183 | 0.13183 | 0.0 | 3.27 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.03 Other | | 0.3882 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51653 ave 51653 max 51653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51653 Ave neighs/atom = 445.284 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 : 1374819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374819 -127.36233 -127.36233 -89.037161 24.700945 -12.775395 -279.03703 -127.36233 0 1374900 -127.36416 -127.36416 -0.87684521 -0.53085583 -0.074061556 -2.0256182 -127.36416 0 1375000 -127.36419 -127.36419 -0.38052983 0.16259659 -0.74836969 -0.5558164 -127.36419 0 1375100 -127.36419 -127.36419 0.019036287 0.051251925 -0.22197097 0.22782791 -127.36419 0 1375200 -127.36419 -127.36419 0.064807528 -0.036944723 0.064337618 0.16702969 -127.36419 0 1375300 -127.36419 -127.36419 0.011126564 0.0095164675 0.028914749 -0.0050515231 -127.36419 0 1375400 -127.36419 -127.36419 0.039250438 -0.0032735339 0.067087168 0.05393768 -127.36419 0 1375500 -127.36419 -127.36419 0.0047595006 0.0047335322 -0.0032178982 0.012762868 -127.36419 0 1375600 -127.36419 -127.36419 -0.00043789564 -0.0032491531 0.0020466382 -0.000111172 -127.36419 0 1375700 -127.36419 -127.36419 -4.4432461e-08 2.5269835e-07 4.1921633e-07 -8.0521206e-07 -127.36419 0 1375789 -127.36419 -127.36419 2.3227783e-09 1.1574216e-08 4.4119625e-09 -9.0178435e-09 -127.36419 0 Loop time of 3.7499 on 1 procs for 970 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.362327353 -127.364194517 -127.364194517 Force two-norm initial, final = 0.592379 5.99025e-11 Force max component initial, final = 0.57574 2.38744e-11 Final line search alpha, max atom move = 1 2.38744e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0123 | 3.0123 | 3.0123 | 0.0 | 80.33 Neigh | 0.23348 | 0.23348 | 0.23348 | 0.0 | 6.23 Comm | 0.12386 | 0.12386 | 0.12386 | 0.0 | 3.30 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.03 Other | | 0.3789 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51669 ave 51669 max 51669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51669 Ave neighs/atom = 445.422 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 : 1375789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375789 -127.40679 -127.40679 -111.35858 30.420486 -15.734936 -348.76129 -127.40679 0 1375800 -127.40918 -127.40918 -17.393331 -27.389906 -21.496872 -3.2932163 -127.40918 0 1375900 -127.40975 -127.40975 0.67046802 0.52051628 0.61817567 0.87271211 -127.40975 0 1376000 -127.40977 -127.40977 0.5617822 0.05711275 0.94166404 0.6865698 -127.40977 0 1376100 -127.40977 -127.40977 0.019002279 0.23255096 -0.3470504 0.17150628 -127.40977 0 1376200 -127.40977 -127.40977 0.00055175404 -7.0985726e-05 0.0018084031 -8.2155295e-05 -127.40977 0 1376300 -127.40977 -127.40977 3.6456739e-05 6.1611894e-05 1.3168336e-05 3.4589987e-05 -127.40977 0 1376400 -127.40977 -127.40977 2.5066399e-06 2.7440002e-06 2.8727755e-06 1.9031439e-06 -127.40977 0 1376500 -127.40977 -127.40977 -3.5163584e-08 -3.0451749e-08 -8.4320088e-08 9.2810842e-09 -127.40977 0 1376540 -127.40977 -127.40977 -3.0320257e-09 -1.7050572e-09 -5.5439976e-09 -1.8470222e-09 -127.40977 0 Loop time of 2.63525 on 1 procs for 751 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 = -127.406789882 -127.409770729 -127.409770729 Force two-norm initial, final = 0.740332 1.55798e-11 Force max component initial, final = 0.719416 1.14327e-11 Final line search alpha, max atom move = 1 1.14327e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1355 | 2.1355 | 2.1355 | 0.0 | 81.04 Neigh | 0.2489 | 0.2489 | 0.2489 | 0.0 | 9.45 Comm | 0.065652 | 0.065652 | 0.065652 | 0.0 | 2.49 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.03 Other | | 0.1841 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51669 ave 51669 max 51669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51669 Ave neighs/atom = 445.422 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 : 1376540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376540 -127.46122 -127.46122 -136.33611 30.679574 -22.295989 -417.3919 -127.46122 0 1376600 -127.46537 -127.46537 -3.4485963 -0.17125572 -10.527363 0.35283012 -127.46537 0 1376700 -127.46554 -127.46554 0.90229165 1.9132292 0.49321527 0.30043042 -127.46554 0 1376800 -127.46555 -127.46555 -0.15570481 -0.71042843 -0.59417386 0.83748787 -127.46555 0 1376900 -127.46555 -127.46555 0.078277697 0.17174708 0.11956432 -0.056478304 -127.46555 0 1377000 -127.46555 -127.46555 -0.0063329857 -0.0016564852 -0.04473059 0.027388118 -127.46555 0 1377100 -127.46555 -127.46555 -0.00036424247 0.0080466231 -0.0093960492 0.00025669874 -127.46555 0 1377200 -127.46555 -127.46555 -0.016328451 -0.013279051 -0.00058365778 -0.035122643 -127.46555 0 1377300 -127.46555 -127.46555 0.0011361674 0.0010772475 0.0011566085 0.0011746464 -127.46555 0 1377400 -127.46555 -127.46555 1.4842402e-06 2.749731e-06 -7.6891273e-08 1.7798809e-06 -127.46555 0 1377464 -127.46555 -127.46555 1.5284945e-07 1.7887126e-07 1.7508433e-07 1.0459276e-07 -127.46555 0 Loop time of 3.23178 on 1 procs for 924 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.461217374 -127.465546511 -127.465546511 Force two-norm initial, final = 0.885245 6.59031e-10 Force max component initial, final = 0.860707 3.68688e-10 Final line search alpha, max atom move = 1 3.68688e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5636 | 2.5636 | 2.5636 | 0.0 | 79.33 Neigh | 0.18543 | 0.18543 | 0.18543 | 0.0 | 5.74 Comm | 0.15225 | 0.15225 | 0.15225 | 0.0 | 4.71 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.03 Other | | 0.3293 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377464 -127.52547 -127.52547 -156.63698 32.431886 -23.364604 -478.97823 -127.52547 0 1377500 -127.53081 -127.53081 -56.124754 -16.432859 -28.015314 -123.92609 -127.53081 0 1377600 -127.53124 -127.53124 1.0536416 0.6273071 0.65749227 1.8761254 -127.53124 0 1377700 -127.53124 -127.53124 -0.54857825 -0.25046384 -0.38796551 -1.0073054 -127.53124 0 1377800 -127.53124 -127.53124 0.1521413 -0.022778781 0.24617177 0.2330309 -127.53124 0 1377900 -127.53124 -127.53124 -0.0053919291 -0.073171095 -0.0034095265 0.060404834 -127.53124 0 1378000 -127.53124 -127.53124 -0.0094178678 0.046153185 -0.033674778 -0.040732011 -127.53124 0 1378100 -127.53124 -127.53124 -0.011647744 -0.0075970113 -0.0053661908 -0.021980029 -127.53124 0 1378200 -127.53124 -127.53124 -0.0042147965 -0.007659331 -0.01301807 0.0080330114 -127.53124 0 1378300 -127.53124 -127.53124 -0.00029328294 -0.00042852513 -0.00014588981 -0.00030543387 -127.53124 0 1378400 -127.53124 -127.53124 -2.2873144e-06 -7.1927307e-06 -1.7665317e-06 2.0973192e-06 -127.53124 0 1378467 -127.53124 -127.53124 -2.3397888e-08 -2.1593688e-08 -2.0504993e-08 -2.8094983e-08 -127.53124 0 Loop time of 3.93041 on 1 procs for 1003 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.525465067 -127.531244332 -127.531244332 Force two-norm initial, final = 1.01507 1.23548e-10 Force max component initial, final = 0.987318 5.79133e-11 Final line search alpha, max atom move = 1 5.79133e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2025 | 3.2025 | 3.2025 | 0.0 | 81.48 Neigh | 0.1329 | 0.1329 | 0.1329 | 0.0 | 3.38 Comm | 0.13351 | 0.13351 | 0.13351 | 0.0 | 3.40 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.03 Other | | 0.4602 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51762 ave 51762 max 51762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51762 Ave neighs/atom = 446.224 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 : 1378467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378467 -127.59858 -127.59858 -171.58513 30.778581 -22.46715 -523.06683 -127.59858 0 1378500 -127.60515 -127.60515 -1.0370747 -7.886232 4.4866699 0.28833804 -127.60515 0 1378600 -127.60566 -127.60566 -9.9206103 -14.010021 -1.3433198 -14.40849 -127.60566 0 1378700 -127.60568 -127.60568 0.36902558 0.32809853 -0.040813587 0.81979181 -127.60568 0 1378800 -127.60568 -127.60568 0.18323589 0.058988589 -0.052217717 0.5429368 -127.60568 0 1378900 -127.60568 -127.60568 0.0087918622 -0.020625131 -0.013808257 0.060808974 -127.60568 0 1379000 -127.60568 -127.60568 -0.00064809805 -0.0041952765 0.0091562398 -0.0069052574 -127.60568 0 1379100 -127.60568 -127.60568 0.0016699546 -0.0011470231 0.01456995 -0.0084130631 -127.60568 0 1379200 -127.60568 -127.60568 0.0061967974 0.018868543 -0.026873209 0.026595057 -127.60568 0 1379300 -127.60568 -127.60568 -0.00024445295 0.0011038605 -0.0013456791 -0.00049154024 -127.60568 0 1379400 -127.60568 -127.60568 9.4077402e-07 3.3455651e-06 -2.5400099e-06 2.0167669e-06 -127.60568 0 1379500 -127.60568 -127.60568 -2.7897023e-07 -4.8757637e-07 -6.6389089e-08 -2.8294524e-07 -127.60568 0 1379600 -127.60568 -127.60568 1.0675129e-09 1.4925009e-09 3.4144793e-10 1.3685898e-09 -127.60568 0 1379654 -127.60568 -127.60568 4.5852971e-10 3.1044826e-10 3.2414621e-10 7.4099466e-10 -127.60568 0 Loop time of 4.14219 on 1 procs for 1187 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 = -127.598575951 -127.605675928 -127.605675928 Force two-norm initial, final = 1.10805 2.38323e-12 Force max component initial, final = 1.07772 1.52679e-12 Final line search alpha, max atom move = 1 1.52679e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3096 | 3.3096 | 3.3096 | 0.0 | 79.90 Neigh | 0.29968 | 0.29968 | 0.29968 | 0.0 | 7.23 Comm | 0.17882 | 0.17882 | 0.17882 | 0.0 | 4.32 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.021353 | 0.021353 | 0.021353 | 0.0 | 0.52 Other | | 0.3324 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 136 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379654 -127.67813 -127.67813 -180.27102 25.202707 -21.110685 -544.90507 -127.67813 0 1379700 -127.68563 -127.68563 1.9427282 3.6462024 3.8884286 -1.7064464 -127.68563 0 1379800 -127.68607 -127.68607 -0.67223982 -0.65857821 -0.81757476 -0.54056649 -127.68607 0 1379900 -127.68608 -127.68608 -0.099742358 -0.061016943 -0.04846767 -0.18974246 -127.68608 0 1380000 -127.68608 -127.68608 -0.0791159 0.068864747 -0.11511826 -0.19109419 -127.68608 0 1380100 -127.68608 -127.68608 -0.0026390467 -0.0014089734 0.0014325373 -0.007940704 -127.68608 0 1380200 -127.68608 -127.68608 -0.001725685 -0.00034925966 -0.0013103297 -0.0035174655 -127.68608 0 1380238 -127.68608 -127.68608 -0.0045851685 -0.0050066801 -0.0041336334 -0.0046151919 -127.68608 0 Loop time of 2.27226 on 1 procs for 584 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.678125786 -127.686084147 -127.686084147 Force two-norm initial, final = 1.15402 1.94059e-05 Force max component initial, final = 1.12217 1.03045e-05 Final line search alpha, max atom move = 1 1.03045e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5766 | 1.5766 | 1.5766 | 0.0 | 69.38 Neigh | 0.4377 | 0.4377 | 0.4377 | 0.0 | 19.26 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 4.41 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.03 Other | | 0.1571 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51852 ave 51852 max 51852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51852 Ave neighs/atom = 447 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380238 -127.7593 -127.7593 -182.09114 12.071473 -18.03961 -540.30527 -127.7593 0 1380300 -127.76695 -127.76695 -15.282556 10.630833 -20.300085 -36.178415 -127.76695 0 1380400 -127.76721 -127.76721 -0.16304501 -0.071386983 -0.11160567 -0.30614237 -127.76721 0 1380500 -127.76721 -127.76721 0.20605857 0.95352486 0.67550895 -1.0108581 -127.76721 0 1380600 -127.76721 -127.76721 0.035983805 0.04613298 0.018049865 0.043768569 -127.76721 0 1380700 -127.76721 -127.76721 -0.0082426792 0.00076376445 -0.004237611 -0.021254191 -127.76721 0 1380768 -127.76721 -127.76721 0.006308952 0.0078504947 0.003145527 0.0079308343 -127.76721 0 Loop time of 1.76063 on 1 procs for 530 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.759304562 -127.767209638 -127.767209638 Force two-norm initial, final = 1.14318 2.57892e-05 Force max component initial, final = 1.11215 1.63258e-05 Final line search alpha, max atom move = 1 1.63258e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 68.18 Neigh | 0.26851 | 0.26851 | 0.26851 | 0.0 | 15.25 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 6.44 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.03 Other | | 0.1778 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 Neighbor list builds = 117 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 : 1380768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380768 -127.83427 -127.83427 -162.09321 -1.621816 -5.6751952 -478.98262 -127.83427 0 1380800 -127.84009 -127.84009 -1.302998 -29.435433 7.9674455 17.558993 -127.84009 0 1380900 -127.8406 -127.8406 3.8858108 7.8731281 3.2902729 0.49403132 -127.8406 0 1381000 -127.84061 -127.84061 -0.91480132 -0.23858478 -2.1118345 -0.39398468 -127.84061 0 1381100 -127.84061 -127.84061 0.47436555 -0.41183441 0.88808716 0.94684388 -127.84061 0 1381200 -127.84061 -127.84061 0.0060402374 0.0022256355 -0.029043555 0.044938632 -127.84061 0 1381300 -127.84061 -127.84061 -0.052680245 -0.022239746 -0.030078897 -0.10572209 -127.84061 0 1381314 -127.84061 -127.84061 0.0022076205 -0.024169275 -0.005441924 0.03623406 -127.84061 0 Loop time of 1.95885 on 1 procs for 546 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.834271874 -127.840611259 -127.840611259 Force two-norm initial, final = 1.01338 0.000105484 Force max component initial, final = 0.985456 7.45538e-05 Final line search alpha, max atom move = 1 7.45538e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4301 | 1.4301 | 1.4301 | 0.0 | 73.01 Neigh | 0.31247 | 0.31247 | 0.31247 | 0.0 | 15.95 Comm | 0.072814 | 0.072814 | 0.072814 | 0.0 | 3.72 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.03 Other | | 0.1428 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 140 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 : 1381314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381314 -127.89179 -127.89179 -121.77029 -18.203564 9.0610988 -356.16839 -127.89179 0 1381400 -127.89518 -127.89518 9.5873841 22.83304 0.91916563 5.0099463 -127.89518 0 1381500 -127.89525 -127.89525 -0.71628902 -0.063140338 -0.80982601 -1.2759007 -127.89525 0 1381600 -127.89525 -127.89525 0.084284353 0.091503291 0.014946902 0.14640287 -127.89525 0 1381700 -127.89525 -127.89525 -0.69228487 0.049172059 -1.4557306 -0.67029605 -127.89525 0 1381800 -127.89525 -127.89525 -0.038197104 -0.1036472 0.014863681 -0.025807791 -127.89525 0 1381900 -127.89525 -127.89525 -0.022607987 -0.016585162 -0.029812543 -0.021426255 -127.89525 0 1382000 -127.89525 -127.89525 -0.0097405859 0.0021534898 -0.019223349 -0.012151899 -127.89525 0 1382100 -127.89525 -127.89525 0.0077425888 0.0014697219 0.012114217 0.0096438273 -127.89525 0 1382200 -127.89525 -127.89525 0.0012316069 0.0022796925 0.0051186391 -0.0037035108 -127.89525 0 1382300 -127.89525 -127.89525 0.00038645985 0.00040344851 0.0010096768 -0.0002537458 -127.89525 0 1382400 -127.89525 -127.89525 1.5688684e-07 -2.4280149e-06 -3.9898009e-06 6.8884762e-06 -127.89525 0 1382500 -127.89525 -127.89525 2.8633368e-09 3.3599751e-09 2.6689633e-09 2.5610719e-09 -127.89525 0 1382541 -127.89525 -127.89525 -2.1962671e-09 -9.8171172e-10 -1.1223971e-08 5.6168818e-09 -127.89525 0 Loop time of 3.17289 on 1 procs for 1227 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 = -127.891789007 -127.895251557 -127.895251557 Force two-norm initial, final = 0.754924 2.66978e-11 Force max component initial, final = 0.732475 2.30759e-11 Final line search alpha, max atom move = 1 2.30759e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4269 | 2.4269 | 2.4269 | 0.0 | 76.49 Neigh | 0.35592 | 0.35592 | 0.35592 | 0.0 | 11.22 Comm | 0.094099 | 0.094099 | 0.094099 | 0.0 | 2.97 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.04 Other | | 0.2944 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51895 ave 51895 max 51895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51895 Ave neighs/atom = 447.371 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 : 1382541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382541 -127.91989 -127.91989 -60.217528 -39.747651 28.108037 -169.01297 -127.91989 0 1382600 -127.9206 -127.9206 -4.3428911 2.3676656 -3.9803052 -11.416034 -127.9206 0 1382700 -127.92064 -127.92064 -0.56546032 -0.75673078 -0.17182644 -0.76782373 -127.92064 0 1382800 -127.92064 -127.92064 1.0222866 1.3787131 0.49595171 1.1921949 -127.92064 0 1382900 -127.92064 -127.92064 -0.00012946855 0.0040850809 -0.011255949 0.0067824629 -127.92064 0 1383000 -127.92064 -127.92064 -0.0029436284 -0.0015727124 -0.0016246574 -0.0056335154 -127.92064 0 1383100 -127.92064 -127.92064 0.00033048085 -0.0010895415 -0.0049113166 0.0069923007 -127.92064 0 1383200 -127.92064 -127.92064 0.00019812011 0.00012544271 0.00012928223 0.00033963539 -127.92064 0 1383300 -127.92064 -127.92064 -0.00048324564 -0.00054619505 -0.00038208216 -0.00052145972 -127.92064 0 1383400 -127.92064 -127.92064 2.2257348e-09 3.9798175e-08 -5.4710554e-08 2.1589583e-08 -127.92064 0 1383470 -127.92064 -127.92064 -2.0310746e-08 -1.1368001e-08 -2.173856e-08 -2.7825677e-08 -127.92064 0 Loop time of 3.04829 on 1 procs for 929 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.919885721 -127.920638019 -127.920638019 Force two-norm initial, final = 0.371396 7.6377e-11 Force max component initial, final = 0.347481 5.72097e-11 Final line search alpha, max atom move = 1 5.72097e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4151 | 2.4151 | 2.4151 | 0.0 | 79.23 Neigh | 0.28152 | 0.28152 | 0.28152 | 0.0 | 9.24 Comm | 0.074159 | 0.074159 | 0.074159 | 0.0 | 2.43 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.03 Other | | 0.2764 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383470 -127.91256 -127.91256 16.338431 -59.152318 52.394968 55.772643 -127.91256 0 1383500 -127.91265 -127.91265 1.7425737 -3.4398007 4.7170154 3.9505063 -127.91265 0 1383600 -127.91266 -127.91266 0.28171563 1.1365505 -1.3418295 1.0504258 -127.91266 0 1383700 -127.91266 -127.91266 -0.050673236 0.0097543071 0.067368226 -0.22914224 -127.91266 0 1383800 -127.91266 -127.91266 -0.0089864086 -0.0087487401 -0.013049522 -0.0051609641 -127.91266 0 1383900 -127.91266 -127.91266 1.7112661e-07 1.3059968e-07 1.5809202e-07 2.2468812e-07 -127.91266 0 1384000 -127.91266 -127.91266 -1.6136796e-09 -2.9863495e-09 -3.2181921e-09 1.3635028e-09 -127.91266 0 1384021 -127.91266 -127.91266 1.8569688e-11 1.9638184e-09 -4.5047004e-10 -1.4576393e-09 -127.91266 0 Loop time of 1.75819 on 1 procs for 551 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.912564417 -127.912658256 -127.912658256 Force two-norm initial, final = 0.200932 1.50602e-11 Force max component initial, final = 0.121597 4.0375e-12 Final line search alpha, max atom move = 1 4.0375e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4807 | 1.4807 | 1.4807 | 0.0 | 84.22 Neigh | 0.048915 | 0.048915 | 0.048915 | 0.0 | 2.78 Comm | 0.051057 | 0.051057 | 0.051057 | 0.0 | 2.90 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.03 Other | | 0.1768 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 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 : 1384021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384021 -127.87423 -127.87423 89.434687 -69.934469 70.315838 267.92269 -127.87423 0 1384100 -127.87593 -127.87593 11.082234 5.6006885 11.204082 16.441931 -127.87593 0 1384200 -127.87597 -127.87597 -0.13829722 0.74697854 -0.92747117 -0.23439904 -127.87597 0 1384300 -127.87597 -127.87597 0.01064247 0.011091433 0.010885435 0.0099505424 -127.87597 0 1384400 -127.87597 -127.87597 -0.0074160517 -0.0076780662 -0.008953152 -0.0056169369 -127.87597 0 1384500 -127.87597 -127.87597 4.3246067e-06 5.159422e-06 4.4452867e-06 3.3691113e-06 -127.87597 0 1384600 -127.87597 -127.87597 -5.5240508e-09 2.4010645e-08 -1.8228869e-08 -2.2353929e-08 -127.87597 0 1384640 -127.87597 -127.87597 -7.5060629e-09 -7.0532248e-09 -1.2960276e-08 -2.5046881e-09 -127.87597 0 Loop time of 2.11579 on 1 procs for 619 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.874230172 -127.875965565 -127.875965565 Force two-norm initial, final = 0.602513 3.11936e-11 Force max component initial, final = 0.550778 2.66453e-11 Final line search alpha, max atom move = 1 2.66453e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6674 | 1.6674 | 1.6674 | 0.0 | 78.81 Neigh | 0.14533 | 0.14533 | 0.14533 | 0.0 | 6.87 Comm | 0.08849 | 0.08849 | 0.08849 | 0.0 | 4.18 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.03 Other | | 0.2137 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51882 ave 51882 max 51882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51882 Ave neighs/atom = 447.259 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 : 1384640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384640 -127.81688 -127.81688 142.20301 -73.288156 80.53352 419.36366 -127.81688 0 1384700 -127.82071 -127.82071 0.21444397 -1.8421363 -0.19377641 2.6792447 -127.82071 0 1384800 -127.82084 -127.82084 0.38388416 0.0925399 0.60283146 0.45628111 -127.82084 0 1384900 -127.82085 -127.82085 0.042252794 -1.7364066 0.57264195 1.290523 -127.82085 0 1385000 -127.82085 -127.82085 0.37932724 0.17253771 0.69077261 0.27467139 -127.82085 0 1385088 -127.82085 -127.82085 -0.0037866665 -0.0097239462 -0.034338943 0.03270289 -127.82085 0 Loop time of 1.56884 on 1 procs for 448 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.816877772 -127.820848358 -127.820848358 Force two-norm initial, final = 0.914582 0.000120876 Force max component initial, final = 0.862264 7.06197e-05 Final line search alpha, max atom move = 1 7.06197e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1643 | 1.1643 | 1.1643 | 0.0 | 74.22 Neigh | 0.17538 | 0.17538 | 0.17538 | 0.0 | 11.18 Comm | 0.092797 | 0.092797 | 0.092797 | 0.0 | 5.92 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.03 Other | | 0.1358 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 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 : 1385088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385088 -127.75295 -127.75295 163.11955 -74.074862 80.392582 483.04093 -127.75295 0 1385100 -127.75714 -127.75714 -0.66355727 -17.778325 -11.229062 27.016715 -127.75714 0 1385200 -127.75811 -127.75811 -4.6312679 -15.979755 2.3308677 -0.24491598 -127.75811 0 1385300 -127.75814 -127.75814 0.50718772 0.51006785 -0.41871282 1.4302081 -127.75814 0 1385400 -127.75814 -127.75814 -0.15578855 -0.29931922 -0.11139741 -0.056649027 -127.75814 0 1385500 -127.75814 -127.75814 0.010642524 -0.0088848265 0.014712348 0.02610005 -127.75814 0 1385600 -127.75814 -127.75814 -0.00037383947 -0.00040897034 -0.00052442589 -0.00018812216 -127.75814 0 1385607 -127.75814 -127.75814 0.00026715141 -0.002000303 -0.00022329006 0.0030250473 -127.75814 0 Loop time of 1.97442 on 1 procs for 519 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.752950084 -127.758141383 -127.758141383 Force two-norm initial, final = 1.0463 7.50146e-06 Force max component initial, final = 0.993494 6.22136e-06 Final line search alpha, max atom move = 1 6.22136e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5669 | 1.5669 | 1.5669 | 0.0 | 79.36 Neigh | 0.15098 | 0.15098 | 0.15098 | 0.0 | 7.65 Comm | 0.10555 | 0.10555 | 0.10555 | 0.0 | 5.35 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.03 Other | | 0.1503 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51806 ave 51806 max 51806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51806 Ave neighs/atom = 446.603 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 : 1385607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385607 -127.69057 -127.69057 166.16899 -66.888009 74.312006 491.08296 -127.69057 0 1385700 -127.69571 -127.69571 2.0313157 -14.658505 11.672278 9.0801743 -127.69571 0 1385800 -127.69581 -127.69581 0.098217536 -1.1567987 0.001786333 1.449665 -127.69581 0 1385900 -127.69581 -127.69581 0.070502947 0.09286115 -0.018815453 0.13746314 -127.69581 0 1386000 -127.69581 -127.69581 0.0085400107 0.034529857 -0.014894794 0.0059849686 -127.69581 0 1386100 -127.69581 -127.69581 0.045230597 -0.04721 0.10679122 0.076110572 -127.69581 0 1386200 -127.69581 -127.69581 0.032057588 0.011893599 0.058916325 0.02536284 -127.69581 0 1386300 -127.69581 -127.69581 0.044816228 0.033989716 0.052944539 0.047514427 -127.69581 0 1386338 -127.69581 -127.69581 -7.993259e-05 -0.0075475863 0.001159215 0.0061485735 -127.69581 0 Loop time of 2.51168 on 1 procs for 731 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.690572863 -127.695814243 -127.695814243 Force two-norm initial, final = 1.05852 4.17322e-05 Force max component initial, final = 1.01039 1.55366e-05 Final line search alpha, max atom move = 1 1.55366e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8751 | 1.8751 | 1.8751 | 0.0 | 74.65 Neigh | 0.21541 | 0.21541 | 0.21541 | 0.0 | 8.58 Comm | 0.10039 | 0.10039 | 0.10039 | 0.0 | 4.00 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.03 Other | | 0.3198 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51774 ave 51774 max 51774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51774 Ave neighs/atom = 446.328 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386338 -127.6346 -127.6346 150.48213 -63.015542 63.803113 450.65882 -127.6346 0 1386400 -127.6389 -127.6389 2.6031346 1.0134384 4.5514085 2.2445569 -127.6389 0 1386500 -127.639 -127.639 -0.14321004 -0.04302262 -0.22250784 -0.16409966 -127.639 0 1386600 -127.639 -127.639 0.44266718 0.17153191 0.2772127 0.87925695 -127.639 0 1386700 -127.639 -127.639 1.3675576 0.96779132 1.493719 1.6411624 -127.639 0 1386800 -127.639 -127.639 0.056238502 -0.086334538 -0.018775847 0.27382589 -127.639 0 1386900 -127.639 -127.639 0.0050167055 0.0044453124 0.0042682416 0.0063365625 -127.639 0 1387000 -127.639 -127.639 0.00015400234 -0.0016072607 0.0025333904 -0.00046412268 -127.639 0 1387100 -127.639 -127.639 0.00014219552 0.00036787821 0.00044188955 -0.0003831812 -127.639 0 1387200 -127.639 -127.639 1.4234111e-07 1.5710898e-07 1.6003565e-07 1.098787e-07 -127.639 0 1387273 -127.639 -127.639 1.2642342e-08 -2.6681225e-09 3.7101715e-08 3.4934344e-09 -127.639 0 Loop time of 3.03853 on 1 procs for 935 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 = -127.634604895 -127.639003273 -127.639003273 Force two-norm initial, final = 0.97062 8.45237e-11 Force max component initial, final = 0.927566 7.63869e-11 Final line search alpha, max atom move = 1 7.63869e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3513 | 2.3513 | 2.3513 | 0.0 | 77.38 Neigh | 0.19552 | 0.19552 | 0.19552 | 0.0 | 6.43 Comm | 0.14131 | 0.14131 | 0.14131 | 0.0 | 4.65 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.03 Other | | 0.3492 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51774 ave 51774 max 51774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51774 Ave neighs/atom = 446.328 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 : 1387273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387273 -127.58713 -127.58713 130.84353 -49.669158 53.437973 388.76177 -127.58713 0 1387300 -127.59011 -127.59011 -12.286132 -4.4381081 -7.8068767 -24.613411 -127.59011 0 1387400 -127.5904 -127.5904 1.824645 -0.066368741 1.089233 4.4510709 -127.5904 0 1387500 -127.5904 -127.5904 0.11216635 -0.72211051 0.7172669 0.34134266 -127.5904 0 1387600 -127.5904 -127.5904 -0.23582528 -0.50898319 -0.38662072 0.18812807 -127.5904 0 1387700 -127.5904 -127.5904 0.06157829 0.031915965 0.10069649 0.052122419 -127.5904 0 1387800 -127.5904 -127.5904 0.00090427146 0.0023215224 0.0011630104 -0.00077171842 -127.5904 0 1387900 -127.5904 -127.5904 0.00014266379 0.00038158553 4.2262204e-05 4.1436465e-06 -127.5904 0 1388000 -127.5904 -127.5904 -9.4088088e-07 3.4478753e-06 -6.2907585e-06 2.0240524e-08 -127.5904 0 1388100 -127.5904 -127.5904 2.8809171e-09 1.4627731e-08 1.5517426e-08 -2.1502406e-08 -127.5904 0 1388200 -127.5904 -127.5904 -4.2397799e-09 -3.6148892e-09 -3.5141544e-09 -5.5902963e-09 -127.5904 0 1388300 -127.5904 -127.5904 2.7044146e-10 3.9023588e-10 -3.1558394e-10 7.3667244e-10 -127.5904 0 1388351 -127.5904 -127.5904 2.4739349e-09 4.0809726e-09 9.2907529e-10 2.4117568e-09 -127.5904 0 Loop time of 3.68148 on 1 procs for 1078 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.587128972 -127.590397479 -127.590397479 Force two-norm initial, final = 0.83546 1.00196e-11 Force max component initial, final = 0.800443 8.40562e-12 Final line search alpha, max atom move = 1 8.40562e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0626 | 3.0626 | 3.0626 | 0.0 | 83.19 Neigh | 0.15552 | 0.15552 | 0.15552 | 0.0 | 4.22 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 2.88 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.03 Other | | 0.3558 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51758 ave 51758 max 51758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51758 Ave neighs/atom = 446.19 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 : 1388351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388351 -127.54926 -127.54926 103.59766 -42.562511 41.173479 312.18201 -127.54926 0 1388400 -127.55127 -127.55127 7.5203547 4.8069998 5.3779145 12.37615 -127.55127 0 1388500 -127.55138 -127.55138 0.16488147 0.17598488 -0.002687787 0.32134731 -127.55138 0 1388600 -127.55139 -127.55139 -0.069752931 0.026930811 0.24161844 -0.47780805 -127.55139 0 1388700 -127.55139 -127.55139 0.27841464 0.3953491 -0.0058715295 0.44576636 -127.55139 0 1388800 -127.55139 -127.55139 -0.01481849 -0.013483891 -0.016473222 -0.014498358 -127.55139 0 1388900 -127.55139 -127.55139 -0.014158468 -0.011999689 -0.01634115 -0.014134566 -127.55139 0 1389000 -127.55139 -127.55139 -0.0013563311 -0.0007745341 -0.0011495221 -0.0021449372 -127.55139 0 1389100 -127.55139 -127.55139 8.9271974e-08 5.8732061e-06 3.1269595e-06 -8.7323497e-06 -127.55139 0 1389200 -127.55139 -127.55139 6.4530703e-09 5.3299461e-09 9.7619122e-09 4.2673525e-09 -127.55139 0 1389240 -127.55139 -127.55139 4.2429546e-10 -4.9037295e-10 3.6592702e-10 1.3973323e-09 -127.55139 0 Loop time of 2.73906 on 1 procs for 889 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.549262043 -127.551386493 -127.551386493 Force two-norm initial, final = 0.671097 3.71421e-12 Force max component initial, final = 0.642967 2.87789e-12 Final line search alpha, max atom move = 1 2.87789e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2887 | 2.2887 | 2.2887 | 0.0 | 83.56 Neigh | 0.15186 | 0.15186 | 0.15186 | 0.0 | 5.54 Comm | 0.091174 | 0.091174 | 0.091174 | 0.0 | 3.33 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.03 Other | | 0.2062 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51761 ave 51761 max 51761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51761 Ave neighs/atom = 446.216 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 : 1389240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389240 -127.52131 -127.52131 77.829739 -30.130058 30.807868 232.81141 -127.52131 0 1389300 -127.52245 -127.52245 16.057126 9.8789146 19.905294 18.387171 -127.52245 0 1389400 -127.52249 -127.52249 -0.5991053 -0.39722125 0.95873339 -2.3588281 -127.52249 0 1389500 -127.52249 -127.52249 0.03257351 -0.36437966 0.42221056 0.039889633 -127.52249 0 1389600 -127.52249 -127.52249 -0.11920791 -0.18041023 -0.071016861 -0.10619664 -127.52249 0 1389700 -127.52249 -127.52249 0.00025264281 0.0040781811 0.015529257 -0.01884951 -127.52249 0 1389800 -127.52249 -127.52249 -0.0006209957 -0.00059718424 -0.00048574392 -0.00078005894 -127.52249 0 1389900 -127.52249 -127.52249 -2.4351415e-05 -0.00077222647 0.0014032253 -0.00070405306 -127.52249 0 1390000 -127.52249 -127.52249 6.3465378e-09 -1.8345218e-07 -7.4373252e-09 2.0992912e-07 -127.52249 0 1390050 -127.52249 -127.52249 4.1954357e-09 1.3469109e-08 1.9303941e-09 -2.8131965e-09 -127.52249 0 Loop time of 2.76169 on 1 procs for 810 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 = -127.521307561 -127.522487024 -127.522487024 Force two-norm initial, final = 0.499842 2.97847e-11 Force max component initial, final = 0.479617 2.77539e-11 Final line search alpha, max atom move = 1 2.77539e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.128 | 2.128 | 2.128 | 0.0 | 77.05 Neigh | 0.1765 | 0.1765 | 0.1765 | 0.0 | 6.39 Comm | 0.085898 | 0.085898 | 0.085898 | 0.0 | 3.11 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.03 Other | | 0.3702 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51705 ave 51705 max 51705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51705 Ave neighs/atom = 445.733 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 : 1390050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390050 -127.50348 -127.50348 47.098544 -23.451966 18.258055 146.48954 -127.50348 0 1390100 -127.50394 -127.50394 5.6443525 1.0409446 4.566093 11.32602 -127.50394 0 1390200 -127.50396 -127.50396 -0.12325788 -0.045149643 -0.072589222 -0.25203478 -127.50396 0 1390300 -127.50396 -127.50396 -0.089653721 -0.12029878 -0.030010233 -0.11865215 -127.50396 0 1390400 -127.50396 -127.50396 -0.00086401689 0.010718693 -0.040627301 0.027316557 -127.50396 0 1390500 -127.50396 -127.50396 -0.0026395367 -0.024487177 0.0071803182 0.0093882482 -127.50396 0 1390600 -127.50396 -127.50396 -0.0059549538 -0.0070208626 -0.0095608904 -0.0012831083 -127.50396 0 1390700 -127.50396 -127.50396 -0.00040260472 -0.00039447333 -0.00029621621 -0.00051712461 -127.50396 0 1390800 -127.50396 -127.50396 4.0820545e-05 4.2161293e-05 4.0733277e-05 3.9567067e-05 -127.50396 0 1390900 -127.50396 -127.50396 8.285559e-08 -1.9447083e-07 4.3422986e-07 8.8077372e-09 -127.50396 0 1390992 -127.50396 -127.50396 -5.8370285e-10 -5.5874645e-09 3.5098987e-09 3.2645725e-10 -127.50396 0 Loop time of 3.44789 on 1 procs for 942 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.50347949 -127.50396072 -127.50396072 Force two-norm initial, final = 0.315676 1.77495e-11 Force max component initial, final = 0.301843 1.15146e-11 Final line search alpha, max atom move = 1 1.15146e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8961 | 2.8961 | 2.8961 | 0.0 | 84.00 Neigh | 0.12241 | 0.12241 | 0.12241 | 0.0 | 3.55 Comm | 0.091548 | 0.091548 | 0.091548 | 0.0 | 2.66 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.03 Other | | 0.3366 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51729 ave 51729 max 51729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51729 Ave neighs/atom = 445.94 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 : 1390992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390992 -127.49576 -127.49576 23.199248 -7.2330248 8.3549876 68.475781 -127.49576 0 1391000 -127.49583 -127.49583 -2.7467159 2.2859455 -2.1318765 -8.3942167 -127.49583 0 1391100 -127.49586 -127.49586 -0.15636717 -0.11163126 -0.51062544 0.1531552 -127.49586 0 1391200 -127.49586 -127.49586 0.0025578327 0.0103678 0.0030355303 -0.0057298326 -127.49586 0 1391300 -127.49586 -127.49586 -0.00028442256 -0.0022285797 0.0045674872 -0.0031921751 -127.49586 0 1391400 -127.49586 -127.49586 -1.5683194e-06 -2.940701e-05 -2.6220349e-05 5.0922401e-05 -127.49586 0 1391500 -127.49586 -127.49586 1.450498e-08 -2.3415427e-08 4.1015665e-08 2.5914703e-08 -127.49586 0 1391578 -127.49586 -127.49586 2.6191554e-09 3.2828347e-09 2.4256034e-09 2.1490281e-09 -127.49586 0 Loop time of 1.79525 on 1 procs for 586 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 = -127.495764507 -127.495862206 -127.495862206 Force two-norm initial, final = 0.14614 9.63392e-12 Force max component initial, final = 0.141112 6.76555e-12 Final line search alpha, max atom move = 1 6.76555e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5038 | 1.5038 | 1.5038 | 0.0 | 83.77 Neigh | 0.047227 | 0.047227 | 0.047227 | 0.0 | 2.63 Comm | 0.074164 | 0.074164 | 0.074164 | 0.0 | 4.13 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.04 Other | | 0.1692 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51761 ave 51761 max 51761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51761 Ave neighs/atom = 446.216 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 : 1391578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391578 -127.49813 -127.49813 -7.6330687 1.7222935 -2.9659397 -21.65556 -127.49813 0 1391600 -127.49813 -127.49813 -0.019240916 0.28619607 -0.050173365 -0.29374545 -127.49813 0 1391700 -127.49814 -127.49814 0.09953948 0.33769253 -0.55609447 0.51702038 -127.49814 0 1391800 -127.49814 -127.49814 0.016863093 0.20808243 -0.22792529 0.070432142 -127.49814 0 1391900 -127.49814 -127.49814 -0.052008572 0.075852121 -0.1596899 -0.072187938 -127.49814 0 1392000 -127.49814 -127.49814 -0.0021444908 -0.0032124981 -0.0036256106 0.0004046365 -127.49814 0 1392100 -127.49814 -127.49814 -9.1702705e-05 -9.0663628e-05 -7.32803e-05 -0.00011116419 -127.49814 0 1392200 -127.49814 -127.49814 -7.3751054e-07 1.2959796e-06 -2.088289e-06 -1.4202222e-06 -127.49814 0 1392300 -127.49814 -127.49814 2.9210881e-08 4.0504838e-07 2.3368858e-07 -5.5110431e-07 -127.49814 0 1392345 -127.49814 -127.49814 -1.2389778e-08 -2.2282578e-08 2.8249396e-09 -1.7711696e-08 -127.49814 0 Loop time of 2.76911 on 1 procs for 767 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.49812781 -127.498135573 -127.498135573 Force two-norm initial, final = 0.0459083 1.07994e-10 Force max component initial, final = 0.0446294 4.59207e-11 Final line search alpha, max atom move = 1 4.59207e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3317 | 2.3317 | 2.3317 | 0.0 | 84.20 Neigh | 0.023938 | 0.023938 | 0.023938 | 0.0 | 0.86 Comm | 0.11724 | 0.11724 | 0.11724 | 0.0 | 4.23 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.03 Other | | 0.295 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51771 ave 51771 max 51771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51771 Ave neighs/atom = 446.302 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 : 1392345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392345 -127.51059 -127.51059 -31.745798 15.162121 -12.314446 -98.085069 -127.51059 0 1392400 -127.5108 -127.5108 -1.5080215 0.80249592 -2.1963069 -3.1302534 -127.5108 0 1392500 -127.51081 -127.51081 -0.31420703 -0.21337795 -0.11835283 -0.6108903 -127.51081 0 1392600 -127.51081 -127.51081 -0.10307952 -0.099289711 -0.21617784 0.0062290043 -127.51081 0 1392700 -127.51081 -127.51081 0.061361435 0.052973479 0.071602886 0.059507941 -127.51081 0 1392800 -127.51081 -127.51081 -0.0016198794 -0.03212954 0.013396534 0.013873368 -127.51081 0 1392833 -127.51081 -127.51081 -0.0049421493 -0.0012172879 -0.015519112 0.0019099516 -127.51081 0 Loop time of 1.96525 on 1 procs for 488 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.510591995 -127.510809734 -127.510809734 Force two-norm initial, final = 0.210932 3.24741e-05 Force max component initial, final = 0.202137 3.19799e-05 Final line search alpha, max atom move = 1 3.19799e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6272 | 1.6272 | 1.6272 | 0.0 | 82.80 Neigh | 0.074359 | 0.074359 | 0.074359 | 0.0 | 3.78 Comm | 0.071187 | 0.071187 | 0.071187 | 0.0 | 3.62 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.03 Other | | 0.1918 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51763 ave 51763 max 51763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51763 Ave neighs/atom = 446.233 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 : 1392833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392833 -127.53313 -127.53313 -56.476353 24.524735 -21.681195 -172.2726 -127.53313 0 1392900 -127.53383 -127.53383 -3.8484769 3.9645869 -11.873547 -3.636471 -127.53383 0 1393000 -127.53384 -127.53384 -0.29778177 0.71178195 -0.85884908 -0.7462782 -127.53384 0 1393100 -127.53384 -127.53384 -0.12140023 0.14818073 -0.10830485 -0.40407656 -127.53384 0 1393200 -127.53384 -127.53384 -0.00028828297 -0.00095636304 -0.00078918178 0.00088069592 -127.53384 0 1393270 -127.53384 -127.53384 -1.2566072e-07 5.2742106e-07 2.6041825e-06 -3.5085857e-06 -127.53384 0 Loop time of 1.88674 on 1 procs for 437 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.533134643 -127.533842588 -127.533842588 Force two-norm initial, final = 0.370266 1.46685e-08 Force max component initial, final = 0.354996 7.23007e-09 Final line search alpha, max atom move = 1 7.23007e-09 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4839 | 1.4839 | 1.4839 | 0.0 | 78.65 Neigh | 0.15035 | 0.15035 | 0.15035 | 0.0 | 7.97 Comm | 0.092721 | 0.092721 | 0.092721 | 0.0 | 4.91 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.03 Other | | 0.1591 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51755 ave 51755 max 51755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51755 Ave neighs/atom = 446.164 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 : 1393270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393270 -127.56566 -127.56566 -82.016724 30.990812 -31.891833 -245.14915 -127.56566 0 1393300 -127.56699 -127.56699 4.1792378 5.3406508 -0.40413875 7.6012015 -127.56699 0 1393400 -127.56712 -127.56712 -4.8347073 -3.3136839 -5.0556651 -6.1347728 -127.56712 0 1393500 -127.56712 -127.56712 -0.052513892 0.028781989 0.1762052 -0.36252886 -127.56712 0 1393600 -127.56712 -127.56712 -0.0067323698 -0.013701894 -0.0062412035 -0.00025401139 -127.56712 0 1393700 -127.56712 -127.56712 -0.00017076079 -0.00027389719 -0.00017709258 -6.1292591e-05 -127.56712 0 1393800 -127.56712 -127.56712 -2.254964e-07 -1.4246538e-07 -1.5311057e-07 -3.8091326e-07 -127.56712 0 1393850 -127.56712 -127.56712 -4.2118112e-08 -1.4403388e-08 -7.4669134e-08 -3.7281814e-08 -127.56712 0 Loop time of 2.31288 on 1 procs for 580 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 = -127.565661853 -127.567122697 -127.567122697 Force two-norm initial, final = 0.526114 1.77015e-10 Force max component initial, final = 0.505094 1.53814e-10 Final line search alpha, max atom move = 1 1.53814e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7213 | 1.7213 | 1.7213 | 0.0 | 74.42 Neigh | 0.28033 | 0.28033 | 0.28033 | 0.0 | 12.12 Comm | 0.073726 | 0.073726 | 0.073726 | 0.0 | 3.19 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.03 Other | | 0.2366 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 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 : 1393850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393850 -127.60799 -127.60799 -102.3719 40.794987 -39.177875 -308.73281 -127.60799 0 1393900 -127.61027 -127.61027 -0.48621552 -13.141587 14.779672 -3.0967316 -127.61027 0 1394000 -127.61038 -127.61038 6.3308719 3.7842372 5.240769 9.9676095 -127.61038 0 1394100 -127.61038 -127.61038 -0.32613116 -0.33256129 -0.39424499 -0.2515872 -127.61038 0 1394200 -127.61038 -127.61038 -0.12813727 -0.39417518 -0.1268884 0.13665177 -127.61038 0 1394300 -127.61038 -127.61038 -0.05748016 -0.08512463 -0.017211648 -0.070104201 -127.61038 0 1394400 -127.61038 -127.61038 -0.00082887223 -0.00025073592 -0.00096208973 -0.001273791 -127.61038 0 1394500 -127.61038 -127.61038 -3.6672164e-07 -5.0519833e-06 2.8031121e-07 3.6715072e-06 -127.61038 0 1394600 -127.61038 -127.61038 3.1222482e-09 2.3001162e-08 8.7119534e-09 -2.2346371e-08 -127.61038 0 1394700 -127.61038 -127.61038 -2.2260415e-09 1.8133522e-09 -3.9931469e-09 -4.4983298e-09 -127.61038 0 1394770 -127.61038 -127.61038 6.381446e-09 9.6985893e-09 7.7374035e-09 1.7083452e-09 -127.61038 0 Loop time of 3.23327 on 1 procs for 920 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 = -127.607990028 -127.610384901 -127.610384901 Force two-norm initial, final = 0.663083 2.95131e-11 Force max component initial, final = 0.63596 1.99717e-11 Final line search alpha, max atom move = 1 1.99717e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5968 | 2.5968 | 2.5968 | 0.0 | 80.31 Neigh | 0.3434 | 0.3434 | 0.3434 | 0.0 | 10.62 Comm | 0.069738 | 0.069738 | 0.069738 | 0.0 | 2.16 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.03 Other | | 0.2222 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 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 : 1394770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394770 -127.65935 -127.65935 -121.31178 50.675921 -47.722286 -366.88896 -127.65935 0 1394800 -127.66241 -127.66241 -5.1857771 -7.2759861 -2.6860084 -5.5953367 -127.66241 0 1394900 -127.66278 -127.66278 -1.3575066 -2.4658928 -0.70508688 -0.90154028 -127.66278 0 1395000 -127.66278 -127.66278 0.5449894 0.31850913 0.52565075 0.79080832 -127.66278 0 1395100 -127.66278 -127.66278 0.15192608 -0.18386572 0.69827136 -0.058627392 -127.66278 0 1395200 -127.66278 -127.66278 0.17394198 0.4270416 0.26773594 -0.17295161 -127.66278 0 1395300 -127.66278 -127.66278 0.077429221 0.061167554 0.11004044 0.061079666 -127.66278 0 1395400 -127.66278 -127.66278 -0.0046356932 0.010962819 0.0015968741 -0.026466772 -127.66278 0 1395500 -127.66278 -127.66278 3.0644322e-05 -0.00023209101 0.00012430182 0.00019972216 -127.66278 0 1395600 -127.66278 -127.66278 -6.2172339e-07 -2.0058838e-05 1.8057076e-05 1.3659122e-07 -127.66278 0 1395700 -127.66278 -127.66278 -2.8899994e-08 -3.0694614e-08 -1.7670112e-08 -3.8335257e-08 -127.66278 0 1395768 -127.66278 -127.66278 -1.1330635e-09 1.3683789e-09 -6.9208617e-09 2.1532923e-09 -127.66278 0 Loop time of 2.62068 on 1 procs for 998 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 = -127.659348706 -127.662782495 -127.662782495 Force two-norm initial, final = 0.788762 1.55481e-11 Force max component initial, final = 0.755549 1.42484e-11 Final line search alpha, max atom move = 1 1.42484e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1455 | 2.1455 | 2.1455 | 0.0 | 81.87 Neigh | 0.10002 | 0.10002 | 0.10002 | 0.0 | 3.82 Comm | 0.090068 | 0.090068 | 0.090068 | 0.0 | 3.44 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.04 Other | | 0.2838 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 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 : 1395768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395768 -127.71808 -127.71808 -136.83934 56.595854 -58.04117 -409.0727 -127.71808 0 1395800 -127.72213 -127.72213 5.09899 38.970946 -22.417044 -1.2569318 -127.72213 0 1395900 -127.72245 -127.72245 -5.6859037 14.455205 -20.487467 -11.02545 -127.72245 0 1396000 -127.72246 -127.72246 0.31969974 0.58119186 0.75698876 -0.37908139 -127.72246 0 1396100 -127.72246 -127.72246 0.01727322 0.031164007 0.017316677 0.003338975 -127.72246 0 1396200 -127.72246 -127.72246 0.016557802 0.099915516 0.023675372 -0.07391748 -127.72246 0 1396217 -127.72246 -127.72246 0.0051324458 0.01401252 -0.0035216795 0.0049064968 -127.72246 0 Loop time of 1.49904 on 1 procs for 449 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 = -127.718083811 -127.722456256 -127.722456256 Force two-norm initial, final = 0.880832 5.12211e-05 Force max component initial, final = 0.842148 2.8834e-05 Final line search alpha, max atom move = 1 2.8834e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0618 | 1.0618 | 1.0618 | 0.0 | 70.83 Neigh | 0.26121 | 0.26121 | 0.26121 | 0.0 | 17.43 Comm | 0.05519 | 0.05519 | 0.05519 | 0.0 | 3.68 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.03 Other | | 0.1202 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51871 ave 51871 max 51871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51871 Ave neighs/atom = 447.164 Neighbor list builds = 122 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396217 -127.78102 -127.78102 -145.21412 59.257311 -66.571526 -428.32814 -127.78102 0 1396300 -127.7858 -127.7858 -7.6521862 -22.489636 30.28948 -30.756403 -127.7858 0 1396400 -127.78585 -127.78585 0.019507813 0.0113432 -0.11146237 0.15864261 -127.78585 0 1396500 -127.78585 -127.78585 0.072875528 0.15069934 0.072246912 -0.004319663 -127.78585 0 1396600 -127.78585 -127.78585 0.045113044 0.1842452 0.098672839 -0.14757891 -127.78585 0 1396700 -127.78585 -127.78585 0.030748743 0.015052771 0.042165234 0.035028225 -127.78585 0 1396800 -127.78585 -127.78585 0.00017605701 -0.00020139944 0.00041681163 0.00031275883 -127.78585 0 1396900 -127.78585 -127.78585 6.7689435e-05 0.00035919954 -0.00014042892 -1.5702318e-05 -127.78585 0 1397000 -127.78585 -127.78585 3.7305171e-09 -8.9206944e-10 2.0715467e-08 -8.6318464e-09 -127.78585 0 1397100 -127.78585 -127.78585 1.9548098e-09 3.0692334e-09 1.0354177e-08 -7.5589806e-09 -127.78585 0 1397200 -127.78585 -127.78585 -4.3215483e-10 -3.7220138e-09 -3.5490286e-10 2.7804522e-09 -127.78585 0 1397237 -127.78585 -127.78585 6.5181776e-10 1.2220043e-09 1.782194e-09 -1.048745e-09 -127.78585 0 Loop time of 3.31804 on 1 procs for 1020 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 = -127.781016285 -127.785848299 -127.785848299 Force two-norm initial, final = 0.923912 5.19832e-12 Force max component initial, final = 0.881471 3.66655e-12 Final line search alpha, max atom move = 1 3.66655e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5705 | 2.5705 | 2.5705 | 0.0 | 77.47 Neigh | 0.29799 | 0.29799 | 0.29799 | 0.0 | 8.98 Comm | 0.10851 | 0.10851 | 0.10851 | 0.0 | 3.27 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.03 Other | | 0.3398 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51969 ave 51969 max 51969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51969 Ave neighs/atom = 448.009 Neighbor list builds = 128 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 : 1397237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397237 -127.84219 -127.84219 -136.6266 63.537265 -69.539204 -403.87785 -127.84219 0 1397300 -127.84642 -127.84642 -4.6584992 -5.111635 -5.9298927 -2.9339698 -127.84642 0 1397400 -127.84657 -127.84657 -0.37157887 2.8059906 -1.9369381 -1.9837891 -127.84657 0 1397500 -127.84657 -127.84657 0.0087511077 -0.035703051 -0.026014322 0.087970697 -127.84657 0 1397600 -127.84657 -127.84657 -0.0093164111 -0.034122289 -0.017598295 0.023771351 -127.84657 0 1397700 -127.84657 -127.84657 0.043036784 0.049746859 0.04527345 0.034090042 -127.84657 0 1397739 -127.84657 -127.84657 0.00097641007 -0.00011381818 0.00026466638 0.002778382 -127.84657 0 Loop time of 1.83034 on 1 procs for 502 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.842190623 -127.846573334 -127.846573334 Force two-norm initial, final = 0.875918 5.7571e-06 Force max component initial, final = 0.830847 5.716e-06 Final line search alpha, max atom move = 1 5.716e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 69.73 Neigh | 0.31726 | 0.31726 | 0.31726 | 0.0 | 17.33 Comm | 0.061432 | 0.061432 | 0.061432 | 0.0 | 3.36 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.03 Other | | 0.1746 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 127 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 : 1397739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397739 -127.89246 -127.89246 -112.34845 61.55369 -68.769013 -329.83003 -127.89246 0 1397800 -127.89517 -127.89517 -10.65599 10.435316 -31.258971 -11.144315 -127.89517 0 1397900 -127.89532 -127.89532 -0.4550875 4.3222441 -5.2943334 -0.39317319 -127.89532 0 1398000 -127.89533 -127.89533 0.4601518 2.4234996 -0.31393594 -0.7291082 -127.89533 0 1398100 -127.89533 -127.89533 -0.28269724 -0.015672432 -0.9166786 0.084259315 -127.89533 0 1398200 -127.89533 -127.89533 0.033358575 0.086722943 0.021002437 -0.0076496548 -127.89533 0 1398300 -127.89533 -127.89533 0.048584111 0.042337578 0.049796163 0.053618591 -127.89533 0 1398400 -127.89533 -127.89533 0.010204036 -0.026131759 0.023223362 0.033520504 -127.89533 0 1398500 -127.89533 -127.89533 -0.00058280756 -0.00067016165 -0.00064393369 -0.00043432735 -127.89533 0 1398600 -127.89533 -127.89533 -6.2800777e-08 -6.065963e-07 6.4132353e-07 -2.2312956e-07 -127.89533 0 1398700 -127.89533 -127.89533 1.9497451e-09 3.001411e-08 -2.2744405e-08 -1.4204696e-09 -127.89533 0 1398800 -127.89533 -127.89533 -6.505222e-09 -9.4500538e-09 -1.1978807e-09 -8.8677314e-09 -127.89533 0 1398812 -127.89533 -127.89533 -6.8705527e-10 -3.3332443e-09 2.0739362e-09 -8.0185767e-10 -127.89533 0 Loop time of 3.38824 on 1 procs for 1073 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.892457195 -127.895326355 -127.895326355 Force two-norm initial, final = 0.7226 8.49771e-12 Force max component initial, final = 0.678289 6.85178e-12 Final line search alpha, max atom move = 1 6.85178e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5974 | 2.5974 | 2.5974 | 0.0 | 76.66 Neigh | 0.33959 | 0.33959 | 0.33959 | 0.0 | 10.02 Comm | 0.096513 | 0.096513 | 0.096513 | 0.0 | 2.85 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.03 Other | | 0.3533 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51915 ave 51915 max 51915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51915 Ave neighs/atom = 447.543 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398812 -127.92014 -127.92014 -59.365696 59.103451 -61.251542 -175.949 -127.92014 0 1398900 -127.92096 -127.92096 -2.877895 -10.811091 2.9770893 -0.7996828 -127.92096 0 1399000 -127.92097 -127.92097 0.70911702 0.62976259 0.84961841 0.64797005 -127.92097 0 1399100 -127.92097 -127.92097 -0.067580464 0.06770765 -0.58643291 0.31598387 -127.92097 0 1399200 -127.92097 -127.92097 -0.080741532 -0.026078344 -0.1650178 -0.051128455 -127.92097 0 1399300 -127.92097 -127.92097 0.011561458 -0.04019044 0.049953302 0.024921511 -127.92097 0 1399309 -127.92097 -127.92097 0.0092439598 0.010618412 0.0052430045 0.011870463 -127.92097 0 Loop time of 1.82673 on 1 procs for 497 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.920137645 -127.920966471 -127.920966471 Force two-norm initial, final = 0.411336 5.02282e-05 Force max component initial, final = 0.361739 2.44059e-05 Final line search alpha, max atom move = 1 2.44059e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3821 | 1.3821 | 1.3821 | 0.0 | 75.66 Neigh | 0.17008 | 0.17008 | 0.17008 | 0.0 | 9.31 Comm | 0.10718 | 0.10718 | 0.10718 | 0.0 | 5.87 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.03 Other | | 0.1667 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 1399309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399309 -127.91484 -127.91484 14.65436 51.852688 -46.642536 38.752928 -127.91484 0 1399400 -127.91489 -127.91489 -0.066129021 -0.11685106 -0.1164269 0.034890897 -127.91489 0 1399500 -127.91489 -127.91489 -0.042352919 0.055412665 -0.090450517 -0.092020903 -127.91489 0 1399600 -127.91489 -127.91489 -0.00039057059 1.5887418e-05 0.00065418293 -0.0018417821 -127.91489 0 1399700 -127.91489 -127.91489 -0.0015232778 0.00083520528 0.00069184336 -0.0060968819 -127.91489 0 1399800 -127.91489 -127.91489 -2.2988253e-08 -6.2592211e-08 1.5161326e-08 -2.1533876e-08 -127.91489 0 1399900 -127.91489 -127.91489 -2.6053716e-09 -2.9817688e-09 -3.7638409e-09 -1.0705051e-09 -127.91489 0 1399955 -127.91489 -127.91489 1.3869089e-08 -2.1426692e-08 2.0176482e-08 4.2857478e-08 -127.91489 0 Loop time of 2.03556 on 1 procs for 646 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.914841363 -127.914885447 -127.914885447 Force two-norm initial, final = 0.165154 1.07881e-10 Force max component initial, final = 0.106591 8.80998e-11 Final line search alpha, max atom move = 1 8.80998e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6789 | 1.6789 | 1.6789 | 0.0 | 82.48 Neigh | 0.045866 | 0.045866 | 0.045866 | 0.0 | 2.25 Comm | 0.099231 | 0.099231 | 0.099231 | 0.0 | 4.87 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.04 Other | | 0.2107 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 1399955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399955 -127.87422 -127.87422 97.251281 35.414659 -21.3642 277.70338 -127.87422 0 1400000 -127.87596 -127.87596 -2.3326553 -1.5341419 -0.90986279 -4.5539611 -127.87596 0 1400100 -127.87607 -127.87607 2.8040935 2.4093486 3.7872175 2.2157145 -127.87607 0 1400200 -127.87607 -127.87607 -0.42832034 0.16682703 0.1086265 -1.5604145 -127.87607 0 1400300 -127.87607 -127.87607 0.039879896 -0.11666651 0.057617162 0.17868904 -127.87607 0 1400400 -127.87607 -127.87607 -0.00030714082 -0.0020818529 0.00079150037 0.00036893005 -127.87607 0 1400500 -127.87607 -127.87607 -5.3051958e-05 -4.1796155e-05 -5.6138742e-05 -6.1220977e-05 -127.87607 0 1400600 -127.87607 -127.87607 -5.7173797e-06 -5.3125059e-06 -7.1553569e-06 -4.6842764e-06 -127.87607 0 1400700 -127.87607 -127.87607 -9.2146018e-08 -4.8190255e-07 -5.5244297e-08 2.6070879e-07 -127.87607 0 1400800 -127.87607 -127.87607 -1.7456528e-08 -4.01886e-08 -3.9342717e-09 -8.246713e-09 -127.87607 0 1400850 -127.87607 -127.87607 -4.6288005e-10 -2.8586801e-10 -8.1746229e-10 -2.8530984e-10 -127.87607 0 Loop time of 2.88987 on 1 procs for 895 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 = -127.874222531 -127.876073801 -127.876073801 Force two-norm initial, final = 0.593821 2.4506e-12 Force max component initial, final = 0.57088 1.68086e-12 Final line search alpha, max atom move = 1 1.68086e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1558 | 2.1558 | 2.1558 | 0.0 | 74.60 Neigh | 0.19537 | 0.19537 | 0.19537 | 0.0 | 6.76 Comm | 0.15666 | 0.15666 | 0.15666 | 0.0 | 5.42 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.03 Other | | 0.3809 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1400850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400850 -127.8066 -127.8066 168.22223 18.38682 1.6184084 484.66147 -127.8066 0 1400900 -127.81167 -127.81167 17.557265 50.968583 -14.936437 16.639649 -127.81167 0 1401000 -127.81189 -127.81189 -1.1279442 -0.2343743 -1.355897 -1.7935612 -127.81189 0 1401100 -127.81191 -127.81191 1.1019701 1.0491311 1.1754627 1.0813166 -127.81191 0 1401200 -127.81191 -127.81191 0.055513729 0.081083834 0.044449702 0.041007652 -127.81191 0 1401300 -127.81191 -127.81191 -0.021932397 0.030722675 -0.023528591 -0.072991277 -127.81191 0 1401400 -127.81191 -127.81191 -0.0024397062 -0.0070433578 0.00017312376 -0.00044888459 -127.81191 0 1401500 -127.81191 -127.81191 -0.00058520135 -0.00062168026 -0.00069681433 -0.00043710946 -127.81191 0 1401600 -127.81191 -127.81191 -0.00018998771 -0.00012146448 3.4500223e-05 -0.00048299887 -127.81191 0 1401700 -127.81191 -127.81191 3.1506244e-08 5.733185e-08 -1.812645e-09 3.8999525e-08 -127.81191 0 Loop time of 2.71436 on 1 procs for 850 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 = -127.806604972 -127.811914563 -127.811914563 Force two-norm initial, final = 1.02604 1.72077e-10 Force max component initial, final = 0.996536 1.17936e-10 Final line search alpha, max atom move = 1 1.17936e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0513 | 2.0513 | 2.0513 | 0.0 | 75.57 Neigh | 0.27861 | 0.27861 | 0.27861 | 0.0 | 10.26 Comm | 0.11705 | 0.11705 | 0.11705 | 0.0 | 4.31 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.03 Other | | 0.2663 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 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 : 1401700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401700 -127.72573 -127.72573 205.68015 -9.8822991 15.934316 610.98845 -127.72573 0 1401800 -127.73382 -127.73382 -5.5932881 1.8569297 -28.614538 9.9777441 -127.73382 0 1401900 -127.73385 -127.73385 -0.6728138 -1.2769864 -0.94845213 0.20699716 -127.73385 0 1402000 -127.73385 -127.73385 0.38358058 -0.15625167 0.97050468 0.33648872 -127.73385 0 1402100 -127.73385 -127.73385 0.012022724 0.049640523 -0.0030658968 -0.010506454 -127.73385 0 1402200 -127.73385 -127.73385 0.0021730611 0.003244823 0.0019519149 0.0013224454 -127.73385 0 1402300 -127.73385 -127.73385 0.0018561054 0.0027423672 0.0013884324 0.0014375166 -127.73385 0 1402304 -127.73385 -127.73385 0.0001714959 1.0192207e-05 0.00070821823 -0.00020392274 -127.73385 0 Loop time of 1.69455 on 1 procs for 604 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 = -127.725726144 -127.73384708 -127.73384708 Force two-norm initial, final = 1.29323 1.62736e-06 Force max component initial, final = 1.25673 1.45729e-06 Final line search alpha, max atom move = 1 1.45729e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3458 | 1.3458 | 1.3458 | 0.0 | 79.42 Neigh | 0.14673 | 0.14673 | 0.14673 | 0.0 | 8.66 Comm | 0.068976 | 0.068976 | 0.068976 | 0.0 | 4.07 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.03 Other | | 0.1323 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402304 -127.64279 -127.64279 223.59179 -20.122689 24.66321 666.23486 -127.64279 0 1402400 -127.65196 -127.65196 -28.307967 -22.23001 -30.005389 -32.688502 -127.65196 0 1402500 -127.65207 -127.65207 -0.16512071 -0.11448367 -0.1550101 -0.22586835 -127.65207 0 1402600 -127.65207 -127.65207 -0.21113483 -0.18821143 -0.40648947 -0.038703575 -127.65207 0 1402700 -127.65207 -127.65207 -0.052209014 -0.059423515 -0.046866075 -0.050337454 -127.65207 0 1402800 -127.65207 -127.65207 0.019493541 0.060729857 0.016266075 -0.018515309 -127.65207 0 1402900 -127.65207 -127.65207 0.0047823636 0.0047419617 0.00056582462 0.0090393045 -127.65207 0 1403000 -127.65207 -127.65207 0.0001628151 -0.00013435093 0.00028113722 0.000341659 -127.65207 0 1403020 -127.65207 -127.65207 2.1762258e-06 -4.3553726e-06 -1.8849585e-06 1.2769008e-05 -127.65207 0 Loop time of 2.98332 on 1 procs for 716 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.642794084 -127.65206954 -127.65206954 Force two-norm initial, final = 1.41018 7.49301e-08 Force max component initial, final = 1.37097 2.62743e-08 Final line search alpha, max atom move = 1 2.62743e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2155 | 2.2155 | 2.2155 | 0.0 | 74.26 Neigh | 0.36728 | 0.36728 | 0.36728 | 0.0 | 12.31 Comm | 0.13426 | 0.13426 | 0.13426 | 0.0 | 4.50 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.03 Other | | 0.2653 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 135 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 : 1403020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403020 -127.56475 -127.56475 215.343 -33.870402 27.38223 652.51718 -127.56475 0 1403100 -127.57344 -127.57344 -25.806956 -36.98267 -24.138113 -16.300085 -127.57344 0 1403200 -127.57354 -127.57354 -0.93425244 1.8261851 -2.8621191 -1.7668234 -127.57354 0 1403300 -127.57354 -127.57354 -0.069198928 -0.51095341 -0.10895473 0.41231135 -127.57354 0 1403400 -127.57354 -127.57354 0.053415845 -0.029659531 0.052497803 0.13740926 -127.57354 0 1403500 -127.57354 -127.57354 -0.037513728 -0.08694697 -0.059970515 0.034376303 -127.57354 0 1403600 -127.57354 -127.57354 -0.044827112 -0.026288947 -0.039747598 -0.068444792 -127.57354 0 1403700 -127.57354 -127.57354 0.001694933 -0.001931878 0.023300059 -0.016283382 -127.57354 0 1403800 -127.57354 -127.57354 -0.0001117263 0.0035117691 0.00015887615 -0.0040058241 -127.57354 0 1403900 -127.57354 -127.57354 -4.5881202e-06 -7.0795526e-06 5.8715136e-06 -1.2556321e-05 -127.57354 0 1404000 -127.57354 -127.57354 2.1985397e-07 2.485016e-07 -2.8149333e-07 6.9255363e-07 -127.57354 0 1404100 -127.57354 -127.57354 -1.4583278e-09 -3.4442341e-09 -1.2078895e-09 2.7714033e-10 -127.57354 0 1404174 -127.57354 -127.57354 -4.6801181e-10 1.1415275e-09 -1.519044e-09 -1.0265189e-09 -127.57354 0 Loop time of 3.94044 on 1 procs for 1154 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.564752334 -127.573538594 -127.573538594 Force two-norm initial, final = 1.38244 6.35272e-12 Force max component initial, final = 1.3434 3.12876e-12 Final line search alpha, max atom move = 1 3.12876e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0901 | 3.0901 | 3.0901 | 0.0 | 78.42 Neigh | 0.23572 | 0.23572 | 0.23572 | 0.0 | 5.98 Comm | 0.1861 | 0.1861 | 0.1861 | 0.0 | 4.72 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.03 Other | | 0.4269 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 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 : 1404174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404174 -127.60488 -127.60488 -79.097426 -17.228957 18.957438 -239.02076 -127.60488 0 1404200 -127.60616 -127.60616 -3.6965104 -3.50024 -2.1344519 -5.4548394 -127.60616 0 1404300 -127.60628 -127.60628 -9.8446914 -12.498536 -6.8869079 -10.14863 -127.60628 0 1404400 -127.60629 -127.60629 -0.42094646 -0.55665288 -0.27407375 -0.43211273 -127.60629 0 1404500 -127.60629 -127.60629 -0.017088885 -0.068490874 -0.30063242 0.31785664 -127.60629 0 1404600 -127.60629 -127.60629 -0.19656332 -0.23463473 -0.17583245 -0.17922279 -127.60629 0 1404700 -127.60629 -127.60629 -0.090551863 -0.09848619 -0.053164028 -0.12000537 -127.60629 0 1404800 -127.60629 -127.60629 -0.023265463 -0.037866767 0.0049424287 -0.036872051 -127.60629 0 1404900 -127.60629 -127.60629 -0.0001537705 -0.00021757044 -0.00015945821 -8.4282844e-05 -127.60629 0 1405000 -127.60629 -127.60629 -1.0188811e-06 -1.4696723e-07 -1.5508157e-06 -1.3588603e-06 -127.60629 0 1405100 -127.60629 -127.60629 -2.0757816e-08 -3.8328407e-08 1.6735504e-08 -4.0680546e-08 -127.60629 0 1405193 -127.60629 -127.60629 -4.3481104e-10 6.2812292e-09 -1.2480089e-09 -6.3376535e-09 -127.60629 0 Loop time of 3.38623 on 1 procs for 1019 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 = -127.60487806 -127.606285542 -127.606285542 Force two-norm initial, final = 0.508001 1.88543e-11 Force max component initial, final = 0.492339 1.30546e-11 Final line search alpha, max atom move = 1 1.30546e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6379 | 2.6379 | 2.6379 | 0.0 | 77.90 Neigh | 0.33222 | 0.33222 | 0.33222 | 0.0 | 9.81 Comm | 0.092192 | 0.092192 | 0.092192 | 0.0 | 2.72 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.03 Other | | 0.3226 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405193 -127.52849 -127.52849 195.74914 -42.499304 33.535936 596.21079 -127.52849 0 1405200 -127.53329 -127.53329 6.118774 -11.813996 13.138 17.032318 -127.53329 0 1405300 -127.53569 -127.53569 -4.5977812 -10.222716 -1.1571005 -2.4135271 -127.53569 0 1405400 -127.53573 -127.53573 -0.1863168 -0.99633818 -1.8275523 2.26494 -127.53573 0 1405500 -127.53573 -127.53573 -0.0016293549 0.11682756 -0.24510089 0.12338526 -127.53573 0 1405600 -127.53573 -127.53573 0.0014135901 0.0021404049 0.0013106632 0.00078970214 -127.53573 0 1405700 -127.53573 -127.53573 1.5155591e-05 -2.0992577e-06 1.6077713e-05 3.1488318e-05 -127.53573 0 1405743 -127.53573 -127.53573 -1.0833711e-08 1.592159e-07 3.3111437e-08 -2.2482847e-07 -127.53573 0 Loop time of 2.22074 on 1 procs for 550 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.52849153 -127.535726308 -127.535726308 Force two-norm initial, final = 1.26461 1.1673e-09 Force max component initial, final = 1.22783 4.62992e-10 Final line search alpha, max atom move = 1 4.62992e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6713 | 1.6713 | 1.6713 | 0.0 | 75.26 Neigh | 0.29479 | 0.29479 | 0.29479 | 0.0 | 13.27 Comm | 0.083472 | 0.083472 | 0.083472 | 0.0 | 3.76 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.03 Other | | 0.1705 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405743 -127.46827 -127.46827 169.73436 -43.854151 31.343772 521.71345 -127.46827 0 1405800 -127.47375 -127.47375 -2.4674418 -3.2624656 -1.0722094 -3.0676505 -127.47375 0 1405900 -127.47393 -127.47393 1.1304124 -1.2679776 -0.73808424 5.397299 -127.47393 0 1406000 -127.47393 -127.47393 0.092083502 -0.069367736 0.080344663 0.26527358 -127.47393 0 1406100 -127.47393 -127.47393 0.22889102 -0.0067205823 0.91579923 -0.22240558 -127.47393 0 1406200 -127.47393 -127.47393 -0.000739201 0.0065817214 -0.0062517785 -0.0025475459 -127.47393 0 1406300 -127.47393 -127.47393 9.5612199e-07 -4.2076293e-05 7.781262e-06 3.7163397e-05 -127.47393 0 1406400 -127.47393 -127.47393 -2.1089307e-06 5.9999198e-06 -9.0600701e-06 -3.2666419e-06 -127.47393 0 1406500 -127.47393 -127.47393 3.8394523e-08 5.6975651e-08 5.9192341e-09 5.2288683e-08 -127.47393 0 1406568 -127.47393 -127.47393 4.5559893e-09 5.6341755e-09 7.8114388e-09 2.2235344e-10 -127.47393 0 Loop time of 2.83318 on 1 procs for 825 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.468267959 -127.47392886 -127.47392886 Force two-norm initial, final = 1.10843 3.4527e-11 Force max component initial, final = 1.0749 1.60999e-11 Final line search alpha, max atom move = 1 1.60999e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2551 | 2.2551 | 2.2551 | 0.0 | 79.60 Neigh | 0.18694 | 0.18694 | 0.18694 | 0.0 | 6.60 Comm | 0.095168 | 0.095168 | 0.095168 | 0.0 | 3.36 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.03 Other | | 0.295 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 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 : 1406568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406568 -127.4179 -127.4179 144.22087 -41.289683 26.010494 447.9418 -127.4179 0 1406600 -127.42174 -127.42174 8.0375222 10.834369 6.433274 6.8449239 -127.42174 0 1406700 -127.42201 -127.42201 0.58577717 1.0163889 0.56156958 0.17937306 -127.42201 0 1406800 -127.42202 -127.42202 0.15180526 2.438186 -0.9095275 -1.0732428 -127.42202 0 1406900 -127.42202 -127.42202 -0.038658566 -0.021678567 -0.029885851 -0.06441128 -127.42202 0 1407000 -127.42202 -127.42202 -0.0073844341 -0.015379765 0.011200482 -0.017974019 -127.42202 0 1407100 -127.42202 -127.42202 -0.0088488548 -0.04644353 0.012498247 0.0073987192 -127.42202 0 1407200 -127.42202 -127.42202 -0.00052209795 -0.0021506518 -0.0025330115 0.0031173695 -127.42202 0 1407224 -127.42202 -127.42202 -0.0011843179 -0.0048914689 0.0018200416 -0.00048152632 -127.42202 0 Loop time of 2.56139 on 1 procs for 656 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.417901814 -127.42201636 -127.42201636 Force two-norm initial, final = 0.951598 1.37441e-05 Force max component initial, final = 0.923287 1.00863e-05 Final line search alpha, max atom move = 1 1.00863e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9331 | 1.9331 | 1.9331 | 0.0 | 75.47 Neigh | 0.29762 | 0.29762 | 0.29762 | 0.0 | 11.62 Comm | 0.098444 | 0.098444 | 0.098444 | 0.0 | 3.84 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.03 Other | | 0.2313 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51708 ave 51708 max 51708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51708 Ave neighs/atom = 445.759 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 : 1407224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407224 -127.37747 -127.37747 114.61331 -35.076026 20.367159 358.54879 -127.37747 0 1407300 -127.38011 -127.38011 4.2715264 6.6257235 -0.38471636 6.573572 -127.38011 0 1407400 -127.38017 -127.38017 -2.3051275 -4.3728657 3.2632213 -5.8057381 -127.38017 0 1407500 -127.38017 -127.38017 -0.23259224 -1.9998306 0.9895561 0.31249776 -127.38017 0 1407600 -127.38017 -127.38017 0.45140375 1.3174592 1.3667068 -1.3299547 -127.38017 0 1407700 -127.38017 -127.38017 -0.0070906284 -0.17149947 0.1503144 -8.6813157e-05 -127.38017 0 1407800 -127.38017 -127.38017 0.19597879 0.18238066 0.16012709 0.24542861 -127.38017 0 1407900 -127.38017 -127.38017 -0.040375594 -0.09331003 -0.0025587714 -0.02525798 -127.38017 0 1408000 -127.38017 -127.38017 0.21112361 0.33913515 0.13559753 0.15863816 -127.38017 0 1408100 -127.38017 -127.38017 0.001285185 -0.00052177939 0.0020301914 0.0023471429 -127.38017 0 1408200 -127.38017 -127.38017 0.0069525843 0.0010428403 0.01139867 0.0084162426 -127.38017 0 1408216 -127.38017 -127.38017 0.0020340965 -0.00013535375 0.0030416588 0.0031959843 -127.38017 0 Loop time of 3.52498 on 1 procs for 992 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 = -127.377471062 -127.380171011 -127.380171011 Force two-norm initial, final = 0.762296 9.26923e-06 Force max component initial, final = 0.739298 6.58983e-06 Final line search alpha, max atom move = 1 6.58983e-06 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5972 | 2.5972 | 2.5972 | 0.0 | 73.68 Neigh | 0.42461 | 0.42461 | 0.42461 | 0.0 | 12.05 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 2.88 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.03 Other | | 0.4002 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51716 ave 51716 max 51716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51716 Ave neighs/atom = 445.828 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408216 -127.34679 -127.34679 86.655919 -27.43361 14.948965 272.4524 -127.34679 0 1408300 -127.34833 -127.34833 2.3433665 5.4667401 -0.36460147 1.927961 -127.34833 0 1408400 -127.34836 -127.34836 0.080789615 -1.9725022 0.72118161 1.4936895 -127.34836 0 1408500 -127.34836 -127.34836 0.18152441 0.36526488 0.13427486 0.045033498 -127.34836 0 1408600 -127.34836 -127.34836 0.0020724961 -0.0024672069 0.0013743476 0.0073103476 -127.34836 0 1408700 -127.34836 -127.34836 7.6769901e-05 0.00023233487 0.00040113614 -0.0004031613 -127.34836 0 1408800 -127.34836 -127.34836 2.0749194e-06 -8.4021549e-06 -3.4525242e-06 1.8079437e-05 -127.34836 0 1408900 -127.34836 -127.34836 3.8044554e-09 5.9888529e-08 -1.5109139e-08 -3.3366024e-08 -127.34836 0 1409000 -127.34836 -127.34836 -1.0097606e-07 -8.0286465e-08 -2.1996683e-09 -2.2044206e-07 -127.34836 0 1409100 -127.34836 -127.34836 -4.1801745e-09 -2.4841317e-09 2.5867053e-08 -3.5923445e-08 -127.34836 0 1409147 -127.34836 -127.34836 -4.5899967e-10 1.5866496e-10 -9.7775708e-10 -5.5790688e-10 -127.34836 0 Loop time of 3.93895 on 1 procs for 931 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.346787082 -127.348364859 -127.348364859 Force two-norm initial, final = 0.579312 2.83e-12 Force max component initial, final = 0.56194 2.01707e-12 Final line search alpha, max atom move = 1 2.01707e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1881 | 3.1881 | 3.1881 | 0.0 | 80.94 Neigh | 0.17345 | 0.17345 | 0.17345 | 0.0 | 4.40 Comm | 0.18578 | 0.18578 | 0.18578 | 0.0 | 4.72 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.03 Other | | 0.3902 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409147 -127.32568 -127.32568 57.827907 -23.131148 10.152906 186.46196 -127.32568 0 1409200 -127.32641 -127.32641 2.8905468 1.5638381 -7.3082422 14.416044 -127.32641 0 1409300 -127.32643 -127.32643 0.036530496 0.65779342 0.16154188 -0.70974381 -127.32643 0 1409400 -127.32643 -127.32643 0.034708982 0.028864616 0.17165535 -0.096393019 -127.32643 0 1409452 -127.32643 -127.32643 0.01115322 0.0057349333 0.0099419701 0.017782757 -127.32643 0 Loop time of 1.16953 on 1 procs for 305 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.32568064 -127.326432892 -127.326432892 Force two-norm initial, final = 0.397479 4.41771e-05 Force max component initial, final = 0.384671 3.66857e-05 Final line search alpha, max atom move = 1 3.66857e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92888 | 0.92888 | 0.92888 | 0.0 | 79.42 Neigh | 0.11857 | 0.11857 | 0.11857 | 0.0 | 10.14 Comm | 0.020591 | 0.020591 | 0.020591 | 0.0 | 1.76 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.03 Other | | 0.101 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51700 ave 51700 max 51700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51700 Ave neighs/atom = 445.69 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 : 1409452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409452 -127.31395 -127.31395 35.379521 -7.624737 6.9131178 106.85018 -127.31395 0 1409500 -127.31418 -127.31418 -0.89254608 3.6688646 -4.1334384 -2.2130644 -127.31418 0 1409600 -127.31419 -127.31419 0.22189642 0.6520944 -1.6278736 1.6414685 -127.31419 0 1409700 -127.31419 -127.31419 0.044875134 -0.088784588 0.50601609 -0.2826061 -127.31419 0 1409800 -127.31419 -127.31419 -0.064655165 -0.14617598 -0.016379653 -0.031409863 -127.31419 0 1409831 -127.31419 -127.31419 0.003027961 -0.0048741382 -5.7416774e-05 0.014015438 -127.31419 0 Loop time of 1.36162 on 1 procs for 379 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 = -127.313952714 -127.314194851 -127.314194851 Force two-norm initial, final = 0.226532 3.49091e-05 Force max component initial, final = 0.220467 2.89185e-05 Final line search alpha, max atom move = 1 2.89185e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 76.50 Neigh | 0.099035 | 0.099035 | 0.099035 | 0.0 | 7.27 Comm | 0.087915 | 0.087915 | 0.087915 | 0.0 | 6.46 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.03 Other | | 0.1324 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51637 ave 51637 max 51637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51637 Ave neighs/atom = 445.147 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 : 1409831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409831 -127.3115 -127.3115 6.1860799 -2.9277959 0.86740937 20.618626 -127.3115 0 1409900 -127.31151 -127.31151 -0.12134777 -0.5900504 0.087195663 0.13881142 -127.31151 0 1410000 -127.31151 -127.31151 0.046607104 -0.18449674 0.028359307 0.29595875 -127.31151 0 1410100 -127.31151 -127.31151 0.0018767429 0.074907978 -0.064544875 -0.0047328746 -127.31151 0 1410200 -127.31151 -127.31151 -0.001555636 0.046319692 -0.046722873 -0.0042637269 -127.31151 0 1410300 -127.31151 -127.31151 4.7840848e-05 -1.0877948e-05 -5.5630208e-05 0.0002100307 -127.31151 0 1410400 -127.31151 -127.31151 4.5767879e-06 3.3300258e-06 2.8435043e-06 7.5568336e-06 -127.31151 0 1410500 -127.31151 -127.31151 -7.0345021e-10 -4.9480141e-10 3.061246e-09 -4.6767952e-09 -127.31151 0 1410600 -127.31151 -127.31151 -4.4234515e-10 -3.5625969e-10 -6.4217535e-10 -3.286004e-10 -127.31151 0 1410644 -127.31151 -127.31151 1.2668573e-09 2.6823793e-10 -4.3069376e-10 3.9630278e-09 -127.31151 0 Loop time of 2.43492 on 1 procs for 813 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 = -127.311496149 -127.311507007 -127.311507007 Force two-norm initial, final = 0.0442268 8.55464e-12 Force max component initial, final = 0.042547 8.1778e-12 Final line search alpha, max atom move = 1 8.1778e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0305 | 2.0305 | 2.0305 | 0.0 | 83.39 Neigh | 0.030222 | 0.030222 | 0.030222 | 0.0 | 1.24 Comm | 0.09734 | 0.09734 | 0.09734 | 0.0 | 4.00 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.04 Other | | 0.2756 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51605 ave 51605 max 51605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51605 Ave neighs/atom = 444.871 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 : 1410644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410644 -127.31833 -127.31833 -16.327694 8.0785475 -2.0521602 -55.009469 -127.31833 0 1410700 -127.3184 -127.3184 -1.9162185 -0.10279517 -3.6862823 -1.9595782 -127.3184 0 1410800 -127.3184 -127.3184 -0.057270241 -0.24766407 0.042765695 0.033087657 -127.3184 0 1410900 -127.3184 -127.3184 0.0024448538 0.0025249647 0.0076551788 -0.0028455822 -127.3184 0 1411000 -127.3184 -127.3184 2.5426164e-05 -1.4096482e-05 -4.28959e-05 0.00013327087 -127.3184 0 1411100 -127.3184 -127.3184 -1.4987706e-08 1.4670545e-07 -1.4845073e-07 -4.3217845e-08 -127.3184 0 1411149 -127.3184 -127.3184 -2.2046712e-09 -4.049575e-09 4.3327932e-10 -2.997718e-09 -127.3184 0 Loop time of 2.02759 on 1 procs for 505 steps with 116 atoms 42.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.318329513 -127.318399489 -127.318399489 Force two-norm initial, final = 0.11758 2.23819e-11 Force max component initial, final = 0.113515 8.35609e-12 Final line search alpha, max atom move = 1 8.35609e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.601 | 1.601 | 1.601 | 0.0 | 78.96 Neigh | 0.10259 | 0.10259 | 0.10259 | 0.0 | 5.06 Comm | 0.13665 | 0.13665 | 0.13665 | 0.0 | 6.74 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.03 Other | | 0.1866 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51597 ave 51597 max 51597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51597 Ave neighs/atom = 444.802 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 : 1411149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411149 -127.33446 -127.33446 -41.700955 15.281913 -7.3470034 -133.03777 -127.33446 0 1411200 -127.33484 -127.33484 2.6193865 2.5005619 1.7369405 3.620657 -127.33484 0 1411300 -127.33486 -127.33486 0.87592974 1.224299 1.7750221 -0.37153191 -127.33486 0 1411400 -127.33486 -127.33486 0.92065685 1.0735048 0.28322565 1.4052401 -127.33486 0 1411500 -127.33486 -127.33486 -0.28366214 -0.062422784 -0.51440745 -0.2741562 -127.33486 0 1411600 -127.33486 -127.33486 -0.11408253 -0.15866329 -0.10862285 -0.07496145 -127.33486 0 1411700 -127.33486 -127.33486 -0.00026986769 -0.0036335622 0.0013903174 0.0014336416 -127.33486 0 1411800 -127.33486 -127.33486 -7.4770804e-06 -6.4903769e-05 -4.3140452e-05 8.561298e-05 -127.33486 0 1411900 -127.33486 -127.33486 -1.9223597e-06 -1.7618812e-06 -1.8165924e-06 -2.1886054e-06 -127.33486 0 1411950 -127.33486 -127.33486 -6.8398955e-08 -1.6345558e-08 -9.7525991e-08 -9.1325315e-08 -127.33486 0 Loop time of 2.92829 on 1 procs for 801 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.334456252 -127.334864875 -127.334864875 Force two-norm initial, final = 0.283256 2.79648e-10 Force max component initial, final = 0.274518 2.01219e-10 Final line search alpha, max atom move = 1 2.01219e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4123 | 2.4123 | 2.4123 | 0.0 | 82.38 Neigh | 0.10105 | 0.10105 | 0.10105 | 0.0 | 3.45 Comm | 0.053225 | 0.053225 | 0.053225 | 0.0 | 1.82 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.03 Other | | 0.3606 | | | 12.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51669 ave 51669 max 51669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51669 Ave neighs/atom = 445.422 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 : 1411950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411950 -127.36002 -127.36002 -65.571476 21.957891 -10.913169 -207.75915 -127.36002 0 1412000 -127.361 -127.361 -19.383486 -43.217213 -22.623801 7.6905557 -127.361 0 1412100 -127.36104 -127.36104 0.72180486 0.82479764 0.87335598 0.46726096 -127.36104 0 1412200 -127.36104 -127.36104 -0.25395768 0.0344396 -0.14752932 -0.64878331 -127.36104 0 1412300 -127.36104 -127.36104 -0.23031868 -0.24803907 0.019597644 -0.46251462 -127.36104 0 1412400 -127.36104 -127.36104 0.0033886642 0.020488206 -0.013290992 0.0029687782 -127.36104 0 1412500 -127.36104 -127.36104 0.0005560087 0.00090185063 0.00030474428 0.00046143119 -127.36104 0 1412600 -127.36104 -127.36104 7.8241559e-06 1.8201743e-05 -3.5468398e-05 4.0739122e-05 -127.36104 0 1412608 -127.36104 -127.36104 3.9120327e-07 -6.5809143e-06 7.0608513e-06 6.9367285e-07 -127.36104 0 Loop time of 2.11803 on 1 procs for 658 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.360022749 -127.361040065 -127.361040065 Force two-norm initial, final = 0.441887 2.2455e-08 Force max component initial, final = 0.428652 1.45655e-08 Final line search alpha, max atom move = 1 1.45655e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.651 | 1.651 | 1.651 | 0.0 | 77.95 Neigh | 0.17459 | 0.17459 | 0.17459 | 0.0 | 8.24 Comm | 0.065489 | 0.065489 | 0.065489 | 0.0 | 3.09 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.03 Other | | 0.2261 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51669 ave 51669 max 51669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51669 Ave neighs/atom = 445.422 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412608 -127.39525 -127.39525 -89.963568 26.132889 -15.756011 -280.26758 -127.39525 0 1412700 -127.39712 -127.39712 -0.070034051 -2.0831389 2.8866322 -1.0135954 -127.39712 0 1412800 -127.39714 -127.39714 0.23739534 -0.10935014 0.39528597 0.4262502 -127.39714 0 1412900 -127.39714 -127.39714 -0.012339368 -0.16424938 0.10011642 0.027114864 -127.39714 0 1413000 -127.39714 -127.39714 -0.018543247 -0.018559361 -0.027227211 -0.0098431698 -127.39714 0 1413100 -127.39714 -127.39714 -2.7943385e-05 0.000203152 -0.00011561278 -0.00017136937 -127.39714 0 1413200 -127.39714 -127.39714 -1.5235181e-07 -7.7700896e-06 -1.4703331e-06 8.7833673e-06 -127.39714 0 1413300 -127.39714 -127.39714 -1.2417495e-08 5.784512e-08 -1.5230588e-08 -7.9867019e-08 -127.39714 0 1413381 -127.39714 -127.39714 -1.4938873e-09 -2.2574859e-09 5.5219076e-10 -2.7763668e-09 -127.39714 0 Loop time of 2.52481 on 1 procs for 773 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.39524934 -127.397140087 -127.397140087 Force two-norm initial, final = 0.59555 2.2377e-11 Force max component initial, final = 0.578143 5.72717e-12 Final line search alpha, max atom move = 1 5.72717e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.061 | 2.061 | 2.061 | 0.0 | 81.63 Neigh | 0.23296 | 0.23296 | 0.23296 | 0.0 | 9.23 Comm | 0.090471 | 0.090471 | 0.090471 | 0.0 | 3.58 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.03 Other | | 0.1394 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51685 ave 51685 max 51685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51685 Ave neighs/atom = 445.56 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 : 1413381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413381 -127.44033 -127.44033 -113.67608 31.72676 -21.300257 -351.45475 -127.44033 0 1413400 -127.44289 -127.44289 -13.278205 18.920518 -16.060161 -42.694972 -127.44289 0 1413500 -127.44332 -127.44332 0.34070381 0.37791014 -0.46276156 1.1069629 -127.44332 0 1413600 -127.44334 -127.44334 -0.34583025 -1.0751938 -0.74533364 0.78303672 -127.44334 0 1413700 -127.44334 -127.44334 0.014040871 0.018907574 0.012814645 0.010400394 -127.44334 0 1413800 -127.44334 -127.44334 -0.022484617 -0.017709568 -0.021698438 -0.028045846 -127.44334 0 1413900 -127.44334 -127.44334 -0.0079583708 -0.0065785398 -0.010754394 -0.0065421783 -127.44334 0 1414000 -127.44334 -127.44334 -0.0019279389 -0.00111203 -0.0016923566 -0.0029794302 -127.44334 0 1414100 -127.44334 -127.44334 -0.00040800045 -0.00036087998 -0.00037323757 -0.0004898838 -127.44334 0 1414200 -127.44334 -127.44334 -4.9012765e-09 -1.7434722e-08 -1.2839297e-08 1.5570189e-08 -127.44334 0 Loop time of 3.00745 on 1 procs for 819 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.440325797 -127.443339788 -127.443339788 Force two-norm initial, final = 0.746648 6.53125e-11 Force max component initial, final = 0.724802 3.59423e-11 Final line search alpha, max atom move = 1 3.59423e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.427 | 2.427 | 2.427 | 0.0 | 80.70 Neigh | 0.25081 | 0.25081 | 0.25081 | 0.0 | 8.34 Comm | 0.089563 | 0.089563 | 0.089563 | 0.0 | 2.98 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.03 Other | | 0.2389 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51700 ave 51700 max 51700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51700 Ave neighs/atom = 445.69 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 : 1414200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414200 -127.49527 -127.49527 -135.69554 33.694944 -24.292825 -416.48874 -127.49527 0 1414300 -127.49951 -127.49951 -13.309175 -3.8902444 -30.566304 -5.470976 -127.49951 0 1414400 -127.49959 -127.49959 0.55148905 0.11123007 1.0731095 0.47012761 -127.49959 0 1414500 -127.4996 -127.4996 -0.88322982 -1.0573122 -1.7175376 0.12516038 -127.4996 0 1414600 -127.4996 -127.4996 0.020822392 -0.082550538 0.078890319 0.066127394 -127.4996 0 1414700 -127.4996 -127.4996 -2.6244501e-05 -7.6246558e-05 -0.00017562715 0.0001731402 -127.4996 0 1414800 -127.4996 -127.4996 -4.3197931e-06 -5.0990237e-06 1.8665552e-06 -9.7269109e-06 -127.4996 0 1414874 -127.4996 -127.4996 -1.1075128e-06 -4.0734921e-06 8.0025859e-06 -7.2516321e-06 -127.4996 0 Loop time of 2.39579 on 1 procs for 674 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.495266562 -127.499595268 -127.499595268 Force two-norm initial, final = 0.884043 2.39228e-08 Force max component initial, final = 0.858641 1.64926e-08 Final line search alpha, max atom move = 1 1.64926e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7373 | 1.7373 | 1.7373 | 0.0 | 72.52 Neigh | 0.27146 | 0.27146 | 0.27146 | 0.0 | 11.33 Comm | 0.13155 | 0.13155 | 0.13155 | 0.0 | 5.49 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.03 Other | | 0.2545 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51746 ave 51746 max 51746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51746 Ave neighs/atom = 446.086 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414874 -127.55964 -127.55964 -153.45371 36.035455 -27.456801 -468.9398 -127.55964 0 1414900 -127.56464 -127.56464 -19.926446 -69.035956 -1.7527624 11.00938 -127.56464 0 1415000 -127.5652 -127.5652 10.384248 -2.1839512 20.69478 12.641915 -127.5652 0 1415100 -127.56529 -127.56529 -1.4549636 -0.028897913 1.1320032 -5.4679961 -127.56529 0 1415200 -127.56529 -127.56529 -0.16692875 -0.099969323 -0.50343941 0.10262249 -127.56529 0 1415300 -127.56529 -127.56529 0.0013454741 0.032301419 -0.026310588 -0.0019544091 -127.56529 0 1415400 -127.56529 -127.56529 -2.5029056e-06 8.801619e-05 -0.00032888846 0.00023336356 -127.56529 0 1415500 -127.56529 -127.56529 -3.1664136e-05 -2.8387376e-05 0.00011157029 -0.00017817532 -127.56529 0 1415600 -127.56529 -127.56529 8.2317372e-06 7.3889772e-06 7.0221558e-06 1.0284079e-05 -127.56529 0 1415651 -127.56529 -127.56529 1.729535e-09 2.6726772e-09 1.0004032e-09 1.5155246e-09 -127.56529 0 Loop time of 2.61048 on 1 procs for 777 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 = -127.559636078 -127.565288236 -127.565288236 Force two-norm initial, final = 0.995487 2.46621e-11 Force max component initial, final = 0.966401 5.5051e-12 Final line search alpha, max atom move = 1 5.5051e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0023 | 2.0023 | 2.0023 | 0.0 | 76.70 Neigh | 0.27585 | 0.27585 | 0.27585 | 0.0 | 10.57 Comm | 0.099637 | 0.099637 | 0.099637 | 0.0 | 3.82 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.03 Other | | 0.2317 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51778 ave 51778 max 51778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51778 Ave neighs/atom = 446.362 Neighbor list builds = 168 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415651 -127.63196 -127.63196 -169.87688 33.28287 -28.231552 -514.68196 -127.63196 0 1415700 -127.63831 -127.63831 10.951119 63.762419 -42.457495 11.548432 -127.63831 0 1415800 -127.63878 -127.63878 -1.6140815 -3.1325719 -1.4118817 -0.297791 -127.63878 0 1415900 -127.63882 -127.63882 0.07533857 0.12027493 -0.0031270602 0.10886784 -127.63882 0 1416000 -127.63882 -127.63882 0.099491048 0.14890772 0.071245049 0.078320371 -127.63882 0 1416100 -127.63882 -127.63882 -0.01562819 -0.024902986 -0.0027416328 -0.019239951 -127.63882 0 1416200 -127.63882 -127.63882 -0.00090282622 -0.0014227127 -0.00049945112 -0.00078631483 -127.63882 0 1416300 -127.63882 -127.63882 -0.00073064643 -3.3522711e-06 -0.0012694771 -0.00091910992 -127.63882 0 1416400 -127.63882 -127.63882 2.6259865e-06 1.6071897e-06 3.6410466e-06 2.6297233e-06 -127.63882 0 1416500 -127.63882 -127.63882 -2.3378584e-09 -1.1023138e-09 -7.4258641e-09 1.5146027e-09 -127.63882 0 1416551 -127.63882 -127.63882 -2.8053416e-09 -3.7791659e-09 -1.0297288e-09 -3.6071302e-09 -127.63882 0 Loop time of 3.06979 on 1 procs for 900 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.631964091 -127.638820236 -127.638820236 Force two-norm initial, final = 1.09113 1.15575e-11 Force max component initial, final = 1.06021 7.78041e-12 Final line search alpha, max atom move = 1 7.78041e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2703 | 2.2703 | 2.2703 | 0.0 | 73.95 Neigh | 0.34004 | 0.34004 | 0.34004 | 0.0 | 11.08 Comm | 0.16226 | 0.16226 | 0.16226 | 0.0 | 5.29 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.03 Other | | 0.2961 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51796 ave 51796 max 51796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51796 Ave neighs/atom = 446.517 Neighbor list builds = 182 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416551 -127.70925 -127.70925 -172.64983 30.595097 -26.613277 -521.93132 -127.70925 0 1416600 -127.71627 -127.71627 -66.863425 -44.914372 -116.1961 -39.479807 -127.71627 0 1416700 -127.71663 -127.71663 -1.7389499 -3.5481285 -1.8298862 0.16116498 -127.71663 0 1416800 -127.71663 -127.71663 -0.90011213 -1.2472583 -1.6154759 0.16239777 -127.71663 0 1416900 -127.71663 -127.71663 0.049529531 0.11185374 -0.033676896 0.070411746 -127.71663 0 1417000 -127.71663 -127.71663 3.2734586e-05 -0.00027698964 -9.0257352e-05 0.00046545075 -127.71663 0 1417100 -127.71663 -127.71663 -1.8838374e-05 -1.6199891e-05 -1.1878257e-05 -2.8436972e-05 -127.71663 0 1417200 -127.71663 -127.71663 1.234698e-08 2.0396723e-08 2.0271139e-08 -3.6269212e-09 -127.71663 0 1417300 -127.71663 -127.71663 -7.2375962e-10 -7.1007773e-10 1.0710091e-08 -1.2171293e-08 -127.71663 0 1417343 -127.71663 -127.71663 1.4291136e-09 9.9490649e-10 2.0225166e-09 1.2699178e-09 -127.71663 0 Loop time of 3.33763 on 1 procs for 792 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.70925167 -127.716634817 -127.716634817 Force two-norm initial, final = 1.107 7.96511e-12 Force max component initial, final = 1.07464 4.16261e-12 Final line search alpha, max atom move = 1 4.16261e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5664 | 2.5664 | 2.5664 | 0.0 | 76.89 Neigh | 0.333 | 0.333 | 0.333 | 0.0 | 9.98 Comm | 0.15569 | 0.15569 | 0.15569 | 0.0 | 4.66 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.03 Other | | 0.2814 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 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 : 1417343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417343 -127.7857 -127.7857 -167.16819 20.419941 -20.939626 -500.9849 -127.7857 0 1417400 -127.79218 -127.79218 -99.939771 -90.04231 -128.0422 -81.734799 -127.79218 0 1417500 -127.79254 -127.79254 -2.6653496 -5.8938556 2.6253577 -4.7275508 -127.79254 0 1417600 -127.79254 -127.79254 -0.43163042 -0.24348361 -0.48453786 -0.56686978 -127.79254 0 1417700 -127.79254 -127.79254 -0.16980851 -0.55372191 0.17617609 -0.13187972 -127.79254 0 1417800 -127.79255 -127.79255 0.37961171 0.61562826 0.023550065 0.49965681 -127.79255 0 1417900 -127.79255 -127.79255 0.052150779 -0.16778233 0.12588579 0.19834887 -127.79255 0 1418000 -127.79255 -127.79255 -0.035682394 -0.044686188 -0.21729918 0.15493818 -127.79255 0 1418100 -127.79255 -127.79255 -0.014502714 0.048837343 -0.0635732 -0.028772284 -127.79255 0 1418200 -127.79255 -127.79255 -2.043994e-05 4.3683853e-05 -0.00011323251 8.2288389e-06 -127.79255 0 1418300 -127.79255 -127.79255 4.7426931e-06 1.7011678e-05 -7.7497512e-06 4.9661526e-06 -127.79255 0 1418400 -127.79255 -127.79255 1.8255495e-07 2.4026852e-07 1.1377174e-07 1.936246e-07 -127.79255 0 1418500 -127.79255 -127.79255 -3.2578834e-09 1.7871685e-08 7.0679769e-09 -3.4713312e-08 -127.79255 0 1418590 -127.79255 -127.79255 -3.1614543e-09 -1.3005667e-09 -3.6143322e-09 -4.5694639e-09 -127.79255 0 Loop time of 4.46191 on 1 procs for 1247 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 = -127.785695678 -127.792545239 -127.792545239 Force two-norm initial, final = 1.06136 1.35803e-11 Force max component initial, final = 1.03103 9.40467e-12 Final line search alpha, max atom move = 1 9.40467e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5382 | 3.5382 | 3.5382 | 0.0 | 79.30 Neigh | 0.31381 | 0.31381 | 0.31381 | 0.0 | 7.03 Comm | 0.20484 | 0.20484 | 0.20484 | 0.0 | 4.59 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.01 Modify | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.04 Other | | 0.4031 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 123 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418590 -127.85212 -127.85212 -147.46777 3.4169029 -15.719 -430.10123 -127.85212 0 1418600 -127.85607 -127.85607 17.959687 -8.113789 20.979164 41.013685 -127.85607 0 1418700 -127.85704 -127.85704 -11.457431 -3.5114244 -5.5160054 -25.344863 -127.85704 0 1418800 -127.85706 -127.85706 -1.3974286 0.36039326 -2.9333743 -1.6193048 -127.85706 0 1418900 -127.85706 -127.85706 0.048396624 -0.064266225 0.053324198 0.1561319 -127.85706 0 1418966 -127.85706 -127.85706 -0.0023400479 0.037071797 0.014164696 -0.058256637 -127.85706 0 Loop time of 1.60494 on 1 procs for 376 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 = -127.852124378 -127.857062469 -127.857062469 Force two-norm initial, final = 0.909812 0.000147339 Force max component initial, final = 0.884765 0.000119849 Final line search alpha, max atom move = 1 0.000119849 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1142 | 1.1142 | 1.1142 | 0.0 | 69.42 Neigh | 0.32554 | 0.32554 | 0.32554 | 0.0 | 20.28 Comm | 0.044632 | 0.044632 | 0.044632 | 0.0 | 2.78 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.03 Other | | 0.12 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 128 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 : 1418966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418966 -127.89679 -127.89679 -95.129672 -9.5331167 1.4455102 -277.30141 -127.89679 0 1419000 -127.89872 -127.89872 -6.783481 14.012855 -12.143434 -22.219864 -127.89872 0 1419100 -127.89884 -127.89884 -0.50645062 -2.7207645 -1.5162309 2.7176436 -127.89884 0 1419200 -127.89884 -127.89884 -0.7136518 -1.7955676 -0.16089358 -0.18449421 -127.89884 0 1419300 -127.89884 -127.89884 -0.062464504 0.11977071 0.061798018 -0.36896224 -127.89884 0 1419400 -127.89884 -127.89884 0.0049843953 -0.039729976 0.0093310206 0.045352142 -127.89884 0 1419500 -127.89884 -127.89884 0.00021670876 -0.0010544204 -0.0022478101 0.0039523568 -127.89884 0 1419600 -127.89884 -127.89884 -0.00016112015 -0.00042918539 -0.00044823314 0.00039405807 -127.89884 0 1419687 -127.89884 -127.89884 0.0005709254 0.00046062021 0.00047337167 0.00077878431 -127.89884 0 Loop time of 2.67822 on 1 procs for 721 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 = -127.896786328 -127.898842478 -127.898842478 Force two-norm initial, final = 0.587074 2.10297e-06 Force max component initial, final = 0.570233 1.60156e-06 Final line search alpha, max atom move = 1 1.60156e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0989 | 2.0989 | 2.0989 | 0.0 | 78.37 Neigh | 0.23338 | 0.23338 | 0.23338 | 0.0 | 8.71 Comm | 0.090799 | 0.090799 | 0.090799 | 0.0 | 3.39 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.03 Other | | 0.2541 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51935 ave 51935 max 51935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51935 Ave neighs/atom = 447.716 Neighbor list builds = 97 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 : 1419687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419687 -127.90898 -127.90898 -25.172973 -28.466169 22.04419 -69.096939 -127.90898 0 1419700 -127.90908 -127.90908 -5.6147356 -8.4269319 -11.445479 3.0282037 -127.90908 0 1419800 -127.9091 -127.9091 0.06361085 0.070902504 0.053199688 0.066730358 -127.9091 0 1419900 -127.9091 -127.9091 -0.017598396 -0.022568541 -0.01339152 -0.016835128 -127.9091 0 1420000 -127.9091 -127.9091 0.024873736 0.046249277 0.012998196 0.015373735 -127.9091 0 1420100 -127.9091 -127.9091 -0.0039543247 0.0084126379 0.0036895621 -0.023965174 -127.9091 0 1420200 -127.9091 -127.9091 -0.00010274188 -5.6197607e-05 -0.00014189864 -0.00011012939 -127.9091 0 1420300 -127.9091 -127.9091 -1.9299003e-08 1.7752986e-07 -1.9141561e-07 -4.4011256e-08 -127.9091 0 1420400 -127.9091 -127.9091 -1.0238865e-08 -3.1564449e-08 1.029671e-08 -9.4488571e-09 -127.9091 0 1420437 -127.9091 -127.9091 -9.3172593e-10 8.2641763e-09 -3.054922e-09 -8.0044321e-09 -127.9091 0 Loop time of 2.57169 on 1 procs for 750 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 = -127.908978929 -127.909103279 -127.909103279 Force two-norm initial, final = 0.163907 2.45728e-11 Force max component initial, final = 0.142057 1.69898e-11 Final line search alpha, max atom move = 1 1.69898e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.106 | 2.106 | 2.106 | 0.0 | 81.89 Neigh | 0.10214 | 0.10214 | 0.10214 | 0.0 | 3.97 Comm | 0.086585 | 0.086585 | 0.086585 | 0.0 | 3.37 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.03 Other | | 0.2759 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 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 : 1420437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420437 -127.88609 -127.88609 50.731991 -49.322376 43.883569 157.63478 -127.88609 0 1420500 -127.8867 -127.8867 3.1850059 3.4527877 7.0577421 -0.95551211 -127.8867 0 1420600 -127.88672 -127.88672 -0.84925326 -1.0643444 -0.676624 -0.80679143 -127.88672 0 1420700 -127.88672 -127.88672 -0.11644537 0.099249919 -0.16169799 -0.28688805 -127.88672 0 1420800 -127.88672 -127.88672 -0.072837331 -0.065988246 -0.073658769 -0.078864978 -127.88672 0 1420900 -127.88672 -127.88672 0.0023591475 0.0092732183 -0.018104652 0.015908876 -127.88672 0 1421000 -127.88672 -127.88672 0.0048022853 -0.018386913 -0.0027523448 0.035546114 -127.88672 0 1421100 -127.88672 -127.88672 0.0018815471 -0.010439709 -0.0007757109 0.016860061 -127.88672 0 1421187 -127.88672 -127.88672 0.0026004656 0.0031016056 0.003066391 0.0016334003 -127.88672 0 Loop time of 2.77357 on 1 procs for 750 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 = -127.886091079 -127.886723678 -127.886723678 Force two-norm initial, final = 0.360394 1.18792e-05 Force max component initial, final = 0.324064 6.37767e-06 Final line search alpha, max atom move = 1 6.37767e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2729 | 2.2729 | 2.2729 | 0.0 | 81.95 Neigh | 0.16096 | 0.16096 | 0.16096 | 0.0 | 5.80 Comm | 0.083818 | 0.083818 | 0.083818 | 0.0 | 3.02 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.03 Other | | 0.2547 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1421187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421187 -127.83606 -127.83606 120.19577 -56.495672 62.339625 354.74337 -127.83606 0 1421200 -127.83844 -127.83844 -4.1552792 0.0015614729 -0.62751939 -11.83988 -127.83844 0 1421300 -127.839 -127.839 -4.6448821 4.4015821 -8.6501556 -9.686073 -127.839 0 1421400 -127.83901 -127.83901 -0.93739516 -0.054149577 -1.679192 -1.0788439 -127.83901 0 1421500 -127.83901 -127.83901 0.11814332 0.13092873 0.068807891 0.15469334 -127.83901 0 1421600 -127.83901 -127.83901 -0.015283045 -0.026810731 0.083173251 -0.10221165 -127.83901 0 1421700 -127.83901 -127.83901 -0.0079992943 -0.01020027 -0.0092639231 -0.0045336897 -127.83901 0 1421800 -127.83901 -127.83901 -0.0085894215 -0.011368071 -0.011896491 -0.002503703 -127.83901 0 1421900 -127.83901 -127.83901 -0.00030849819 -0.0019499586 -0.0020226971 0.0030471611 -127.83901 0 1422000 -127.83901 -127.83901 1.3425563e-05 0.00018960559 0.00022191089 -0.00037123978 -127.83901 0 1422100 -127.83901 -127.83901 -7.2401072e-07 -8.8345927e-07 -8.5923203e-07 -4.2934085e-07 -127.83901 0 1422147 -127.83901 -127.83901 -6.4949257e-10 6.2307015e-09 -8.0256661e-09 -1.5351308e-10 -127.83901 0 Loop time of 3.55687 on 1 procs for 960 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 = -127.83606374 -127.839009322 -127.839009322 Force two-norm initial, final = 0.770286 3.53294e-11 Force max component initial, final = 0.72936 1.65037e-11 Final line search alpha, max atom move = 1 1.65037e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7921 | 2.7921 | 2.7921 | 0.0 | 78.50 Neigh | 0.29429 | 0.29429 | 0.29429 | 0.0 | 8.27 Comm | 0.1094 | 0.1094 | 0.1094 | 0.0 | 3.08 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.03 Other | | 0.3596 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422147 -127.7718 -127.7718 163.52909 -61.291792 68.95601 482.92305 -127.7718 0 1422200 -127.77664 -127.77664 -2.1310652 5.5900131 25.887171 -37.870379 -127.77664 0 1422300 -127.77692 -127.77692 -3.9450902 0.15079891 2.8156522 -14.801722 -127.77692 0 1422400 -127.77693 -127.77693 1.2750739 1.9878026 0.5641233 1.2732959 -127.77693 0 1422500 -127.77693 -127.77693 2.6518848 -0.14631019 3.7167652 4.3851995 -127.77693 0 1422600 -127.77693 -127.77693 0.020234749 -0.090414304 0.043917528 0.10720102 -127.77693 0 1422700 -127.77693 -127.77693 0.0043358049 0.0086750016 0.010339183 -0.0060067701 -127.77693 0 1422800 -127.77693 -127.77693 -0.0066280244 0.024779596 -0.080978365 0.036314696 -127.77693 0 1422900 -127.77693 -127.77693 0.0018315886 0.0059574702 -0.0017555634 0.0012928591 -127.77693 0 1423000 -127.77693 -127.77693 1.7457962e-08 -3.0582016e-08 9.4669598e-09 7.3488942e-08 -127.77693 0 1423100 -127.77693 -127.77693 7.3929411e-09 1.3952501e-08 -7.1050842e-10 8.9368307e-09 -127.77693 0 1423200 -127.77693 -127.77693 -5.7249623e-10 4.1707673e-10 -1.0086259e-09 -1.1259395e-09 -127.77693 0 1423223 -127.77693 -127.77693 2.4769059e-09 1.6968935e-09 3.8005925e-09 1.9332315e-09 -127.77693 0 Loop time of 3.92016 on 1 procs for 1076 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 = -127.771800989 -127.776928104 -127.776928104 Force two-norm initial, final = 1.03837 9.49092e-12 Force max component initial, final = 0.993155 7.81822e-12 Final line search alpha, max atom move = 1 7.81822e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0776 | 3.0776 | 3.0776 | 0.0 | 78.51 Neigh | 0.26189 | 0.26189 | 0.26189 | 0.0 | 6.68 Comm | 0.10076 | 0.10076 | 0.10076 | 0.0 | 2.57 Output | 0.0042777 | 0.0042777 | 0.0042777 | 0.0 | 0.11 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.03 Other | | 0.4743 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 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 : 1423223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423223 -127.70456 -127.70456 172.8377 -68.718531 68.08423 519.14741 -127.70456 0 1423300 -127.71038 -127.71038 -1.6277848 -1.6464123 -1.6694973 -1.5674448 -127.71038 0 1423400 -127.71046 -127.71046 0.52291657 0.5138747 0.52335386 0.53152117 -127.71046 0 1423500 -127.71047 -127.71047 0.070384155 -0.033520984 0.0084224998 0.23625095 -127.71047 0 1423600 -127.71047 -127.71047 0.02039635 0.039276199 -0.15973874 0.18165159 -127.71047 0 1423700 -127.71047 -127.71047 -0.017941575 0.016246707 -0.018224267 -0.051847166 -127.71047 0 1423800 -127.71047 -127.71047 -0.00041259414 -0.00032720767 0.00013799648 -0.0010485712 -127.71047 0 1423900 -127.71047 -127.71047 -0.00011943636 -0.00037101839 0.00020640524 -0.00019369595 -127.71047 0 1424000 -127.71047 -127.71047 2.4906028e-08 6.4661257e-08 -1.1326792e-08 2.1383621e-08 -127.71047 0 1424100 -127.71047 -127.71047 -8.7407188e-10 -8.4607947e-09 1.9329598e-09 3.9056193e-09 -127.71047 0 1424118 -127.71047 -127.71047 -7.4087649e-10 -1.1510114e-09 6.2980542e-11 -1.1345986e-09 -127.71047 0 Loop time of 3.32486 on 1 procs for 895 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 = -127.704556184 -127.710466654 -127.710466654 Force two-norm initial, final = 1.11613 5.53906e-12 Force max component initial, final = 1.06803 2.36918e-12 Final line search alpha, max atom move = 1 2.36918e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5156 | 2.5156 | 2.5156 | 0.0 | 75.66 Neigh | 0.3586 | 0.3586 | 0.3586 | 0.0 | 10.79 Comm | 0.11046 | 0.11046 | 0.11046 | 0.0 | 3.32 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.03 Other | | 0.3388 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51806 ave 51806 max 51806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51806 Ave neighs/atom = 446.603 Neighbor list builds = 133 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 : 1424118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424118 -127.64098 -127.64098 173.84339 -58.595891 62.792824 517.33324 -127.64098 0 1424200 -127.64655 -127.64655 -56.670055 -61.367276 -46.388869 -62.254019 -127.64655 0 1424300 -127.64661 -127.64661 0.15921789 0.36747475 0.48218028 -0.37200136 -127.64661 0 1424400 -127.64661 -127.64661 0.28825744 -0.045014682 -0.47058128 1.3803683 -127.64661 0 1424500 -127.64661 -127.64661 -0.017922849 0.07317315 -0.27729247 0.15035077 -127.64661 0 1424600 -127.64661 -127.64661 0.059480337 -0.11421584 0.18551795 0.1071389 -127.64661 0 1424700 -127.64661 -127.64661 -0.012160901 -0.028527265 -0.017146702 0.0091912646 -127.64661 0 1424800 -127.64661 -127.64661 0.00025084166 -0.0012534323 0.0053603956 -0.0033544383 -127.64661 0 1424900 -127.64661 -127.64661 4.7483646e-06 5.8152688e-06 3.653881e-06 4.7759441e-06 -127.64661 0 1425000 -127.64661 -127.64661 4.48883e-09 1.7811785e-08 -6.4757248e-09 2.1304297e-09 -127.64661 0 1425018 -127.64661 -127.64661 9.0234736e-09 1.2158449e-08 5.1907185e-09 9.7212537e-09 -127.64661 0 Loop time of 3.29485 on 1 procs for 900 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 = -127.64098024 -127.64661434 -127.64661434 Force two-norm initial, final = 1.10739 3.81429e-11 Force max component initial, final = 1.0647 2.50352e-11 Final line search alpha, max atom move = 1 2.50352e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6639 | 2.6639 | 2.6639 | 0.0 | 80.85 Neigh | 0.21787 | 0.21787 | 0.21787 | 0.0 | 6.61 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 3.19 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.016802 | 0.016802 | 0.016802 | 0.0 | 0.51 Other | | 0.2908 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51814 ave 51814 max 51814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51814 Ave neighs/atom = 446.672 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 : 1425018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425018 -127.58494 -127.58494 153.00565 -56.413539 54.148933 461.28156 -127.58494 0 1425100 -127.58942 -127.58942 1.7361412 1.4225214 1.9672467 1.8186554 -127.58942 0 1425200 -127.58948 -127.58948 0.76414193 0.90972057 0.054777296 1.3279279 -127.58948 0 1425300 -127.58949 -127.58949 0.13368165 -0.16735767 0.46506195 0.10334066 -127.58949 0 1425400 -127.58949 -127.58949 0.028372811 -0.53230329 0.15135422 0.46606751 -127.58949 0 1425500 -127.58949 -127.58949 -0.03312414 0.005665394 -0.060570788 -0.044467027 -127.58949 0 1425600 -127.58949 -127.58949 -0.013370467 -0.013203768 -0.0090005698 -0.017907064 -127.58949 0 1425700 -127.58949 -127.58949 -0.00058806378 -7.0516954e-05 -0.001718839 2.5164569e-05 -127.58949 0 1425800 -127.58949 -127.58949 4.3903096e-06 1.833012e-05 -6.7900857e-06 1.6308946e-06 -127.58949 0 1425900 -127.58949 -127.58949 -1.532977e-06 -4.8392948e-06 8.7044084e-07 -6.3007713e-07 -127.58949 0 1425940 -127.58949 -127.58949 -4.2127916e-07 -3.9714618e-07 -3.2064164e-07 -5.4604967e-07 -127.58949 0 Loop time of 3.43006 on 1 procs for 922 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 = -127.584935942 -127.589486175 -127.589486175 Force two-norm initial, final = 0.988435 1.55304e-09 Force max component initial, final = 0.949717 1.12421e-09 Final line search alpha, max atom move = 1 1.12421e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5865 | 2.5865 | 2.5865 | 0.0 | 75.41 Neigh | 0.2466 | 0.2466 | 0.2466 | 0.0 | 7.19 Comm | 0.16285 | 0.16285 | 0.16285 | 0.0 | 4.75 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.03 Other | | 0.4327 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51758 ave 51758 max 51758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51758 Ave neighs/atom = 446.19 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 : 1425940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425940 -127.53789 -127.53789 129.90101 -47.454789 44.21075 392.94708 -127.53789 0 1426000 -127.54106 -127.54106 -1.0699032 -14.572276 11.942799 -0.58023273 -127.54106 0 1426100 -127.54119 -127.54119 1.2169968 1.1648062 -0.53056058 3.0167446 -127.54119 0 1426200 -127.5412 -127.5412 -0.13819698 -1.0449951 0.35021192 0.28019223 -127.5412 0 1426300 -127.5412 -127.5412 -0.033332401 0.23323661 -0.12170639 -0.21152742 -127.5412 0 1426400 -127.5412 -127.5412 0.012508723 0.011069086 0.022424418 0.0040326654 -127.5412 0 1426500 -127.5412 -127.5412 0.00056684787 0.0014389691 0.00096906779 -0.00070749325 -127.5412 0 1426600 -127.5412 -127.5412 -0.00016593393 -0.00013651883 -0.00020862954 -0.00015265343 -127.5412 0 1426700 -127.5412 -127.5412 -1.0010563e-07 -1.5703649e-06 2.3168177e-06 -1.0467696e-06 -127.5412 0 1426768 -127.5412 -127.5412 -3.9635157e-09 -1.0435733e-08 -3.5806933e-09 2.1258797e-09 -127.5412 0 Loop time of 3.09023 on 1 procs for 828 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 = -127.537892102 -127.54119675 -127.54119675 Force two-norm initial, final = 0.841266 2.5198e-11 Force max component initial, final = 0.809315 2.15013e-11 Final line search alpha, max atom move = 1 2.15013e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.342 | 2.342 | 2.342 | 0.0 | 75.79 Neigh | 0.2835 | 0.2835 | 0.2835 | 0.0 | 9.17 Comm | 0.12252 | 0.12252 | 0.12252 | 0.0 | 3.96 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.03 Other | | 0.3409 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51713 ave 51713 max 51713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51713 Ave neighs/atom = 445.802 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426768 -127.5006 -127.5006 103.33548 -38.122944 34.708955 313.42043 -127.5006 0 1426800 -127.50254 -127.50254 8.5401838 43.389191 -22.312093 4.5434527 -127.50254 0 1426900 -127.50271 -127.50271 -1.3082516 -3.0375795 -0.12351787 -0.7636575 -127.50271 0 1427000 -127.50272 -127.50272 0.17391653 -0.072136213 -0.16287727 0.75676307 -127.50272 0 1427100 -127.50272 -127.50272 0.033643506 0.041888831 0.058678354 0.00036333252 -127.50272 0 1427200 -127.50272 -127.50272 0.0076739907 0.02717709 0.010200973 -0.01435609 -127.50272 0 1427275 -127.50272 -127.50272 -3.4512834e-05 -0.00023548338 -9.9422583e-05 0.00023136746 -127.50272 0 Loop time of 1.90511 on 1 procs for 507 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 = -127.500597496 -127.502719087 -127.502719087 Force two-norm initial, final = 0.670926 1.25811e-06 Force max component initial, final = 0.645723 4.85295e-07 Final line search alpha, max atom move = 1 4.85295e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4431 | 1.4431 | 1.4431 | 0.0 | 75.75 Neigh | 0.18404 | 0.18404 | 0.18404 | 0.0 | 9.66 Comm | 0.076134 | 0.076134 | 0.076134 | 0.0 | 4.00 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.03 Other | | 0.201 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51729 ave 51729 max 51729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51729 Ave neighs/atom = 445.94 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 : 1427275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427275 -127.47319 -127.47319 75.343793 -29.145873 24.891262 230.28599 -127.47319 0 1427300 -127.47425 -127.47425 -5.5937664 12.054007 -24.93916 -3.8961465 -127.47425 0 1427400 -127.47435 -127.47435 -3.9339521 0.95880121 -9.7463011 -3.0143565 -127.47435 0 1427500 -127.47435 -127.47435 -0.026771221 0.38028808 -0.15380194 -0.3067998 -127.47435 0 1427600 -127.47435 -127.47435 0.11699799 0.52881613 0.025058488 -0.20288065 -127.47435 0 1427700 -127.47435 -127.47435 -0.010515929 0.01618391 0.099398466 -0.14713016 -127.47435 0 1427800 -127.47435 -127.47435 -1.0649092e-05 0.00011487132 -7.33499e-05 -7.3468695e-05 -127.47435 0 1427900 -127.47435 -127.47435 3.0993254e-06 -1.6862212e-05 1.1782881e-05 1.4377307e-05 -127.47435 0 1428000 -127.47435 -127.47435 1.6186724e-07 -5.5456978e-07 9.8192902e-07 5.8242476e-08 -127.47435 0 1428100 -127.47435 -127.47435 -7.9866817e-09 -1.3122916e-09 -6.3096249e-08 4.0448495e-08 -127.47435 0 1428200 -127.47435 -127.47435 -1.8481834e-10 -4.3456451e-10 -1.3304676e-10 1.3156253e-11 -127.47435 0 1428225 -127.47435 -127.47435 2.9266358e-10 3.6829733e-10 -4.3963354e-11 5.5365675e-10 -127.47435 0 Loop time of 2.89763 on 1 procs for 950 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 = -127.473186921 -127.47434918 -127.47434918 Force two-norm initial, final = 0.493075 2.00876e-12 Force max component initial, final = 0.474567 1.14096e-12 Final line search alpha, max atom move = 1 1.14096e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3436 | 2.3436 | 2.3436 | 0.0 | 80.88 Neigh | 0.15658 | 0.15658 | 0.15658 | 0.0 | 5.40 Comm | 0.13624 | 0.13624 | 0.13624 | 0.0 | 4.70 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.04 Other | | 0.2598 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51729 ave 51729 max 51729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51729 Ave neighs/atom = 445.94 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 : 1428225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428225 -127.45581 -127.45581 48.229017 -21.763753 15.861931 150.58887 -127.45581 0 1428300 -127.45628 -127.45628 0.87270129 0.48604321 -0.2398925 2.3719532 -127.45628 0 1428400 -127.45629 -127.45629 -0.13059584 -0.23760308 -0.044679205 -0.10950523 -127.45629 0 1428500 -127.45629 -127.45629 -0.004593302 -0.0064633812 -0.0078472669 0.00053074218 -127.45629 0 1428600 -127.45629 -127.45629 0.013357911 0.024700426 0.00011983187 0.015253475 -127.45629 0 1428700 -127.45629 -127.45629 4.186111e-08 1.1511512e-06 -6.7779655e-07 -3.477713e-07 -127.45629 0 1428800 -127.45629 -127.45629 -1.3475487e-08 -2.3523954e-08 -2.3746797e-08 6.8442894e-09 -127.45629 0 1428821 -127.45629 -127.45629 -8.21026e-09 -1.5808325e-09 -1.5668165e-08 -7.381782e-09 -127.45629 0 Loop time of 2.03112 on 1 procs for 596 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 = -127.455805765 -127.456286517 -127.456286517 Force two-norm initial, final = 0.322646 3.60072e-11 Force max component initial, final = 0.31039 3.22985e-11 Final line search alpha, max atom move = 1 3.22985e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6506 | 1.6506 | 1.6506 | 0.0 | 81.27 Neigh | 0.06424 | 0.06424 | 0.06424 | 0.0 | 3.16 Comm | 0.060871 | 0.060871 | 0.060871 | 0.0 | 3.00 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.03 Other | | 0.2545 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 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 : 1428821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428821 -127.44833 -127.44833 21.145507 -6.141138 5.640562 63.937097 -127.44833 0 1428900 -127.44843 -127.44843 -0.78319617 -1.4069377 -0.35369495 -0.58895587 -127.44843 0 1429000 -127.44843 -127.44843 -0.056328163 -0.062310015 0.1279954 -0.23466987 -127.44843 0 1429100 -127.44843 -127.44843 -0.00046371233 0.010950972 -0.051738803 0.039396693 -127.44843 0 1429200 -127.44843 -127.44843 -0.023625302 -0.016228002 -0.019923572 -0.034724332 -127.44843 0 1429300 -127.44843 -127.44843 -6.4588782e-07 7.0317445e-06 -1.7595166e-05 8.6257576e-06 -127.44843 0 1429400 -127.44843 -127.44843 8.982359e-09 1.7057323e-08 -9.8274282e-09 1.9717183e-08 -127.44843 0 1429488 -127.44843 -127.44843 -2.3532645e-09 -1.4197952e-09 -7.4698616e-09 1.8298632e-09 -127.44843 0 Loop time of 2.28628 on 1 procs for 667 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 = -127.448334945 -127.448427045 -127.448427045 Force two-norm initial, final = 0.136175 2.11364e-11 Force max component initial, final = 0.131802 1.53994e-11 Final line search alpha, max atom move = 1 1.53994e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8235 | 1.8235 | 1.8235 | 0.0 | 79.76 Neigh | 0.079125 | 0.079125 | 0.079125 | 0.0 | 3.46 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 4.56 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.04 Other | | 0.2783 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51697 ave 51697 max 51697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51697 Ave neighs/atom = 445.664 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 : 1429488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429488 -127.45072 -127.45072 -8.800589 1.323082 -5.7586358 -21.966213 -127.45072 0 1429500 -127.45073 -127.45073 -1.1005064 -1.6263498 -0.48028516 -1.1948843 -127.45073 0 1429600 -127.45073 -127.45073 0.043342918 -0.54706237 -0.22265939 0.89975051 -127.45073 0 1429700 -127.45073 -127.45073 -0.022306755 -0.25522856 0.075216427 0.11309187 -127.45073 0 1429800 -127.45073 -127.45073 0.23061329 0.12744755 0.32274195 0.24165037 -127.45073 0 1429900 -127.45073 -127.45073 0.056539231 -0.0023893906 0.14436619 0.027640896 -127.45073 0 1430000 -127.45073 -127.45073 0.0070500505 -0.012014188 0.014886579 0.018277761 -127.45073 0 1430100 -127.45073 -127.45073 0.001358834 0.00088079157 0.00068607573 0.0025096346 -127.45073 0 1430200 -127.45073 -127.45073 1.3901807e-05 1.3939949e-05 1.3786124e-05 1.3979349e-05 -127.45073 0 1430300 -127.45073 -127.45073 -2.0910743e-09 -5.0247559e-09 -2.2224301e-09 9.739629e-10 -127.45073 0 1430316 -127.45073 -127.45073 -1.8610594e-09 -3.4796694e-09 -2.87094e-09 7.6743111e-10 -127.45073 0 Loop time of 2.80421 on 1 procs for 828 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 = -127.450724058 -127.450732602 -127.450732602 Force two-norm initial, final = 0.0476501 1.35683e-11 Force max component initial, final = 0.0452844 7.17334e-12 Final line search alpha, max atom move = 1 7.17334e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3406 | 2.3406 | 2.3406 | 0.0 | 83.47 Neigh | 0.029862 | 0.029862 | 0.029862 | 0.0 | 1.06 Comm | 0.077104 | 0.077104 | 0.077104 | 0.0 | 2.75 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.04 Other | | 0.3554 | | | 12.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51739 ave 51739 max 51739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51739 Ave neighs/atom = 446.026 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 : 1430316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430316 -127.46303 -127.46303 -31.064793 14.299449 -10.708094 -96.785735 -127.46303 0 1430400 -127.46325 -127.46325 0.38018947 0.40446602 0.014150406 0.72195199 -127.46325 0 1430500 -127.46325 -127.46325 0.46532611 0.53425552 0.3557305 0.50599232 -127.46325 0 1430600 -127.46325 -127.46325 -0.0057076737 -0.0075305334 -0.0067235714 -0.0028689164 -127.46325 0 1430680 -127.46325 -127.46325 -8.4579398e-06 -7.1716555e-06 -6.4002752e-06 -1.1801889e-05 -127.46325 0 Loop time of 1.35047 on 1 procs for 364 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 = -127.463033116 -127.463249996 -127.463249996 Force two-norm initial, final = 0.207778 3.43432e-07 Force max component initial, final = 0.199524 5.57481e-08 Final line search alpha, max atom move = 1 5.57481e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98233 | 0.98233 | 0.98233 | 0.0 | 72.74 Neigh | 0.14427 | 0.14427 | 0.14427 | 0.0 | 10.68 Comm | 0.037324 | 0.037324 | 0.037324 | 0.0 | 2.76 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.03 Other | | 0.186 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51723 ave 51723 max 51723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51723 Ave neighs/atom = 445.888 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430680 -127.48526 -127.48526 -58.046139 22.749088 -18.935881 -177.95162 -127.48526 0 1430700 -127.48587 -127.48587 5.5822168 0.4468359 8.2381506 8.0616639 -127.48587 0 1430800 -127.48597 -127.48597 0.2853914 11.94276 -0.10864198 -10.977944 -127.48597 0 1430900 -127.48598 -127.48598 -0.0093769784 -0.04710868 0.008439999 0.010537746 -127.48598 0 1431000 -127.48598 -127.48598 -0.00072309412 -0.068779002 0.065721184 0.00088853546 -127.48598 0 1431100 -127.48598 -127.48598 0.00042257988 -0.0024262879 0.001730876 0.0019631515 -127.48598 0 1431200 -127.48598 -127.48598 0.00052218675 0.0006416897 0.00047083662 0.00045403394 -127.48598 0 1431300 -127.48598 -127.48598 7.5261277e-06 -7.426671e-05 -3.5296432e-06 0.00010037474 -127.48598 0 1431395 -127.48598 -127.48598 1.0079292e-05 6.3946058e-06 -1.6211936e-05 4.0055207e-05 -127.48598 0 Loop time of 2.67611 on 1 procs for 715 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 = -127.485259074 -127.485979252 -127.485979252 Force two-norm initial, final = 0.380491 9.0207e-08 Force max component initial, final = 0.366817 8.25676e-08 Final line search alpha, max atom move = 1 8.25676e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0238 | 2.0238 | 2.0238 | 0.0 | 75.62 Neigh | 0.27229 | 0.27229 | 0.27229 | 0.0 | 10.18 Comm | 0.13896 | 0.13896 | 0.13896 | 0.0 | 5.19 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.03 Other | | 0.24 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51739 ave 51739 max 51739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51739 Ave neighs/atom = 446.026 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 : 1431395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431395 -127.51743 -127.51743 -80.568946 30.417809 -26.32088 -245.80377 -127.51743 0 1431400 -127.5184 -127.5184 -5.0731165 46.46925 27.829334 -89.517933 -127.5184 0 1431500 -127.51888 -127.51888 -7.00621 -3.1489639 -7.708384 -10.161282 -127.51888 0 1431600 -127.51889 -127.51889 -0.30056517 0.11874677 -0.91135057 -0.10909171 -127.51889 0 1431700 -127.51889 -127.51889 0.1209718 0.36731042 -0.074598491 0.070203458 -127.51889 0 1431800 -127.51889 -127.51889 -0.027280041 -0.014608039 -0.036623928 -0.030608156 -127.51889 0 1431900 -127.51889 -127.51889 7.120504e-06 0.00011521587 0.0001552673 -0.00024912166 -127.51889 0 1432000 -127.51889 -127.51889 6.1294662e-05 5.3154871e-05 4.4932144e-05 8.5796972e-05 -127.51889 0 1432100 -127.51889 -127.51889 -3.7977331e-08 -1.5280397e-07 7.3512378e-08 -3.4640398e-08 -127.51889 0 1432145 -127.51889 -127.51889 2.3253132e-09 1.7000088e-09 -5.547484e-09 1.0823415e-08 -127.51889 0 Loop time of 2.75095 on 1 procs for 750 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 = -127.517427723 -127.518890094 -127.518890094 Force two-norm initial, final = 0.526037 4.57644e-11 Force max component initial, final = 0.506603 2.23073e-11 Final line search alpha, max atom move = 1 2.23073e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2417 | 2.2417 | 2.2417 | 0.0 | 81.49 Neigh | 0.19198 | 0.19198 | 0.19198 | 0.0 | 6.98 Comm | 0.075839 | 0.075839 | 0.075839 | 0.0 | 2.76 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.03 Other | | 0.2403 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51779 ave 51779 max 51779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51779 Ave neighs/atom = 446.371 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 : 1432145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432145 -127.55941 -127.55941 -104.20513 35.50402 -34.533689 -313.58571 -127.55941 0 1432200 -127.56174 -127.56174 -5.2822567 -6.1957994 -10.311558 0.66058768 -127.56174 0 1432300 -127.56185 -127.56185 0.1786438 0.97601747 0.65582148 -1.0959076 -127.56185 0 1432400 -127.56185 -127.56185 -0.56869727 -1.0406745 -0.62018526 -0.045232003 -127.56185 0 1432500 -127.56185 -127.56185 0.019811449 0.033305224 0.020290333 0.0058387897 -127.56185 0 1432600 -127.56185 -127.56185 -0.00088207254 -0.0018960236 -0.00021623905 -0.00053395494 -127.56185 0 1432700 -127.56185 -127.56185 -4.5805541e-06 -3.6540869e-06 -7.3856381e-06 -2.7019373e-06 -127.56185 0 1432800 -127.56185 -127.56185 -2.9277181e-08 -1.0345176e-07 9.0289817e-08 -7.4669598e-08 -127.56185 0 1432900 -127.56185 -127.56185 -1.9235717e-09 6.6569335e-10 4.3951784e-09 -1.0831587e-08 -127.56185 0 1432906 -127.56185 -127.56185 -1.6441832e-09 -5.2727211e-09 1.2946931e-09 -9.5452142e-10 -127.56185 0 Loop time of 2.6667 on 1 procs for 761 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 = -127.559412404 -127.561850848 -127.561850848 Force two-norm initial, final = 0.670597 3.02279e-11 Force max component initial, final = 0.646161 1.08612e-11 Final line search alpha, max atom move = 1 1.08612e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1081 | 2.1081 | 2.1081 | 0.0 | 79.05 Neigh | 0.19612 | 0.19612 | 0.19612 | 0.0 | 7.35 Comm | 0.095967 | 0.095967 | 0.095967 | 0.0 | 3.60 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.03 Other | | 0.2654 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51815 ave 51815 max 51815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51815 Ave neighs/atom = 446.681 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 : 1432906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432906 -127.61079 -127.61079 -121.55717 46.326616 -39.730833 -371.26729 -127.61079 0 1433000 -127.61423 -127.61423 3.2211249 8.2618174 -0.017464192 1.4190215 -127.61423 0 1433100 -127.6143 -127.6143 2.2570662 4.4337941 0.96948049 1.3679239 -127.6143 0 1433200 -127.6143 -127.6143 0.23139144 0.22956172 0.28421914 0.18039346 -127.6143 0 1433300 -127.6143 -127.6143 0.037217519 -0.029170084 0.092949173 0.047873467 -127.6143 0 1433400 -127.6143 -127.6143 0.00050356454 0.00065110064 0.0010653639 -0.00020577094 -127.6143 0 1433500 -127.6143 -127.6143 0.00050184083 0.0028307337 1.047665e-05 -0.0013356879 -127.6143 0 1433600 -127.6143 -127.6143 2.6317851e-06 9.6405948e-06 -5.8712605e-06 4.1260209e-06 -127.6143 0 1433602 -127.6143 -127.6143 6.9628383e-05 0.00020008739 9.499651e-05 -8.6198748e-05 -127.6143 0 Loop time of 2.53296 on 1 procs for 696 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 = -127.610786584 -127.614298097 -127.614298097 Force two-norm initial, final = 0.794953 4.89788e-07 Force max component initial, final = 0.7648 4.12012e-07 Final line search alpha, max atom move = 1 4.12012e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0117 | 2.0117 | 2.0117 | 0.0 | 79.42 Neigh | 0.14723 | 0.14723 | 0.14723 | 0.0 | 5.81 Comm | 0.091665 | 0.091665 | 0.091665 | 0.0 | 3.62 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.03 Other | | 0.2813 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433602 -127.67024 -127.67024 -138.86855 50.639202 -47.463232 -419.78161 -127.67024 0 1433700 -127.67474 -127.67474 3.1261847 2.4412742 4.1236369 2.813643 -127.67474 0 1433800 -127.6748 -127.6748 -0.5372816 0.71665949 -1.0266363 -1.3018679 -127.6748 0 1433900 -127.67481 -127.67481 0.6781703 0.92389131 1.8451987 -0.73457907 -127.67481 0 1434000 -127.67481 -127.67481 1.0908253 1.4336839 1.37155 0.46724211 -127.67481 0 1434100 -127.67481 -127.67481 -0.0075058005 -0.033297742 -0.087061183 0.097841523 -127.67481 0 1434200 -127.67481 -127.67481 -0.015309227 -0.029804888 -0.054849979 0.038727187 -127.67481 0 1434300 -127.67481 -127.67481 0.081396043 0.10970345 0.089523456 0.04496122 -127.67481 0 1434400 -127.67481 -127.67481 0.02088998 0.0095569394 0.063856728 -0.010743728 -127.67481 0 1434500 -127.67481 -127.67481 0.0065534378 0.0050939505 0.007576257 0.006990106 -127.67481 0 1434600 -127.67481 -127.67481 0.0062700305 0.014316847 0.003452841 0.0010404037 -127.67481 0 1434700 -127.67481 -127.67481 -7.9364972e-06 -0.00017277913 0.00018822724 -3.92576e-05 -127.67481 0 1434800 -127.67481 -127.67481 3.3573048e-07 2.0779658e-06 1.5778411e-06 -2.6486155e-06 -127.67481 0 1434900 -127.67481 -127.67481 1.4103019e-08 8.8307895e-09 1.9396879e-08 1.4081389e-08 -127.67481 0 1434901 -127.67481 -127.67481 -6.8905321e-10 6.4907644e-10 -8.5086095e-10 -1.8653751e-09 -127.67481 0 Loop time of 4.61977 on 1 procs for 1299 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 = -127.670242897 -127.674806737 -127.674806737 Force two-norm initial, final = 0.898897 1.39558e-11 Force max component initial, final = 0.864453 3.8415e-12 Final line search alpha, max atom move = 1 3.8415e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7025 | 3.7025 | 3.7025 | 0.0 | 80.14 Neigh | 0.31634 | 0.31634 | 0.31634 | 0.0 | 6.85 Comm | 0.18255 | 0.18255 | 0.18255 | 0.0 | 3.95 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.03 Other | | 0.4165 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 150 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434901 -127.73525 -127.73525 -151.91576 51.416773 -56.066846 -451.09722 -127.73525 0 1435000 -127.74044 -127.74044 -2.4187444 -0.4279841 -2.1729554 -4.6552937 -127.74044 0 1435100 -127.74053 -127.74053 2.6119318 8.3485581 -1.3468897 0.83412709 -127.74053 0 1435200 -127.74054 -127.74054 -0.73792784 0.57293085 -1.8853429 -0.90137145 -127.74054 0 1435300 -127.74054 -127.74054 -0.023410982 -0.020252552 -0.026372273 -0.023608123 -127.74054 0 1435400 -127.74054 -127.74054 -0.00032587803 -0.00027240508 -0.0002829046 -0.00042232439 -127.74054 0 1435474 -127.74054 -127.74054 -9.087987e-05 -4.602084e-05 -0.00015303717 -7.3581603e-05 -127.74054 0 Loop time of 2.28715 on 1 procs for 573 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 = -127.735250704 -127.740539593 -127.740539593 Force two-norm initial, final = 0.966053 3.63892e-07 Force max component initial, final = 0.928595 3.14927e-07 Final line search alpha, max atom move = 1 3.14927e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6188 | 1.6188 | 1.6188 | 0.0 | 70.78 Neigh | 0.33602 | 0.33602 | 0.33602 | 0.0 | 14.69 Comm | 0.085831 | 0.085831 | 0.085831 | 0.0 | 3.75 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.016884 | 0.016884 | 0.016884 | 0.0 | 0.74 Other | | 0.2295 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51969 ave 51969 max 51969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51969 Ave neighs/atom = 448.009 Neighbor list builds = 155 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 : 1435474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435474 -127.80099 -127.80099 -147.62184 54.225934 -58.397899 -438.69356 -127.80099 0 1435500 -127.8056 -127.8056 -5.1445791 7.3682483 5.1318763 -27.933862 -127.8056 0 1435600 -127.80613 -127.80613 1.6115588 -0.71782936 0.25256574 5.2999401 -127.80613 0 1435700 -127.80614 -127.80614 -0.75354022 -0.38984242 -1.8351958 -0.035582393 -127.80614 0 1435800 -127.80614 -127.80614 -0.11575664 -0.71131469 -0.10503516 0.46907995 -127.80614 0 1435900 -127.80614 -127.80614 -0.023959101 -0.27612868 0.10670394 0.097547437 -127.80614 0 1436000 -127.80614 -127.80614 7.3647535e-06 9.1618437e-06 4.0044633e-06 8.9279536e-06 -127.80614 0 1436007 -127.80614 -127.80614 -2.3355981e-05 9.7886383e-05 9.7113867e-05 -0.00026506819 -127.80614 0 Loop time of 1.86687 on 1 procs for 533 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 = -127.800987963 -127.806140377 -127.806140377 Force two-norm initial, final = 0.942098 7.74345e-07 Force max component initial, final = 0.902705 5.4547e-07 Final line search alpha, max atom move = 1 5.4547e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3471 | 1.3471 | 1.3471 | 0.0 | 72.16 Neigh | 0.29211 | 0.29211 | 0.29211 | 0.0 | 15.65 Comm | 0.07993 | 0.07993 | 0.07993 | 0.0 | 4.28 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.03 Other | | 0.147 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 160 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436007 -127.85931 -127.85931 -131.85435 49.55695 -59.554054 -385.56594 -127.85931 0 1436100 -127.86318 -127.86318 -19.725181 -18.269582 4.7298045 -45.635765 -127.86318 0 1436200 -127.86323 -127.86323 -0.62782766 -2.6943887 0.12460775 0.68629793 -127.86323 0 1436300 -127.86324 -127.86324 -1.7989795 -1.3766902 -1.8319991 -2.1882492 -127.86324 0 1436400 -127.86324 -127.86324 -0.070856656 -0.057560393 -0.054860601 -0.10014897 -127.86324 0 1436500 -127.86324 -127.86324 -0.11475448 0.002167959 -0.20368185 -0.14274955 -127.86324 0 1436600 -127.86324 -127.86324 -0.017530598 -0.027337014 0.00079358886 -0.026048371 -127.86324 0 1436700 -127.86324 -127.86324 -0.0087740104 -0.0120002 -0.006421518 -0.007900313 -127.86324 0 1436800 -127.86324 -127.86324 0.00097515729 0.0031380757 -0.0010997556 0.00088715177 -127.86324 0 1436900 -127.86324 -127.86324 0.00041942534 0.00067789097 0.00019269918 0.00038768587 -127.86324 0 1437000 -127.86324 -127.86324 5.1782581e-08 -6.1271159e-09 -2.2666132e-07 3.8813618e-07 -127.86324 0 1437064 -127.86324 -127.86324 1.9245023e-07 1.5798831e-07 3.0439112e-07 1.1497127e-07 -127.86324 0 Loop time of 3.20032 on 1 procs for 1057 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 = -127.859310442 -127.863236291 -127.863236291 Force two-norm initial, final = 0.830416 7.5824e-10 Force max component initial, final = 0.793087 6.2597e-10 Final line search alpha, max atom move = 1 6.2597e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5878 | 2.5878 | 2.5878 | 0.0 | 80.86 Neigh | 0.20766 | 0.20766 | 0.20766 | 0.0 | 6.49 Comm | 0.075876 | 0.075876 | 0.075876 | 0.0 | 2.37 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.03 Other | | 0.3276 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437064 -127.89926 -127.89926 -86.834545 45.793633 -51.679358 -254.61791 -127.89926 0 1437100 -127.90086 -127.90086 6.8227833 9.0722448 2.871565 8.5245399 -127.90086 0 1437200 -127.90099 -127.90099 7.8913013 -0.18813874 15.223216 8.6388262 -127.90099 0 1437300 -127.901 -127.901 -0.10097344 -0.12216077 -0.070048881 -0.11071067 -127.901 0 1437400 -127.901 -127.901 0.250286 0.31862876 0.13405694 0.29817228 -127.901 0 1437500 -127.901 -127.901 -0.035040527 -0.045160181 -0.032345064 -0.027616336 -127.901 0 1437600 -127.901 -127.901 -2.2223073e-05 -0.00014020458 0.00039834079 -0.00032480542 -127.901 0 1437607 -127.901 -127.901 5.8205508e-05 -0.0011142277 0.00010491496 0.0011839293 -127.901 0 Loop time of 1.56482 on 1 procs for 543 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 = -127.899261507 -127.900995946 -127.900995946 Force two-norm initial, final = 0.557096 3.35869e-06 Force max component initial, final = 0.523567 2.43463e-06 Final line search alpha, max atom move = 1 2.43463e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1491 | 1.1491 | 1.1491 | 0.0 | 73.43 Neigh | 0.18954 | 0.18954 | 0.18954 | 0.0 | 12.11 Comm | 0.064626 | 0.064626 | 0.064626 | 0.0 | 4.13 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.016009 | 0.016009 | 0.016009 | 0.0 | 1.02 Other | | 0.1454 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51963 ave 51963 max 51963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51963 Ave neighs/atom = 447.957 Neighbor list builds = 101 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 : 1437607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437607 -127.90925 -127.90925 -17.481895 38.70455 -33.665547 -57.484688 -127.90925 0 1437700 -127.90935 -127.90935 -0.059211461 -0.32197202 0.16293571 -0.018598073 -127.90935 0 1437800 -127.90935 -127.90935 -0.1512488 0.04353081 -0.42985246 -0.06742476 -127.90935 0 1437900 -127.90935 -127.90935 0.090661968 0.18666922 -0.07204207 0.15735876 -127.90935 0 1438000 -127.90935 -127.90935 0.0011113545 -0.0048001632 0.017632662 -0.0094984359 -127.90935 0 1438100 -127.90935 -127.90935 -0.0002206394 -0.00018147146 -0.00026493211 -0.00021551463 -127.90935 0 1438200 -127.90935 -127.90935 -2.1797345e-07 -3.1132285e-07 -2.1905192e-07 -1.2354558e-07 -127.90935 0 1438285 -127.90935 -127.90935 -2.3601157e-09 -2.5675497e-09 1.7940371e-09 -6.3068346e-09 -127.90935 0 Loop time of 1.40726 on 1 procs for 678 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 = -127.909254706 -127.90934965 -127.90934965 Force two-norm initial, final = 0.161174 2.75866e-11 Force max component initial, final = 0.118181 1.29663e-11 Final line search alpha, max atom move = 1 1.29663e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1657 | 1.1657 | 1.1657 | 0.0 | 82.84 Neigh | 0.017562 | 0.017562 | 0.017562 | 0.0 | 1.25 Comm | 0.06778 | 0.06778 | 0.06778 | 0.0 | 4.82 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.05 Other | | 0.1554 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 1438285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438285 -127.88363 -127.88363 61.813562 22.504787 -13.094846 176.03074 -127.88363 0 1438300 -127.88424 -127.88424 23.978198 12.762137 -2.5234218 61.695877 -127.88424 0 1438400 -127.88438 -127.88438 1.7777744 -1.7058264 5.0594514 1.9796983 -127.88438 0 1438500 -127.88438 -127.88438 0.0017898476 -0.061968749 0.052262243 0.015076049 -127.88438 0 1438600 -127.88438 -127.88438 0.011811987 0.12352465 -0.054453785 -0.0336349 -127.88438 0 1438700 -127.88438 -127.88438 -0.0031347051 -0.0024916156 -0.0024676628 -0.0044448369 -127.88438 0 1438800 -127.88438 -127.88438 1.3992693e-05 1.2903591e-05 1.5474409e-05 1.3600079e-05 -127.88438 0 1438897 -127.88438 -127.88438 -7.754302e-09 -6.5802377e-09 -6.8525714e-09 -9.8300968e-09 -127.88438 0 Loop time of 1.20337 on 1 procs for 612 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 = -127.883629856 -127.884384311 -127.884384311 Force two-norm initial, final = 0.376289 3.0321e-11 Force max component initial, final = 0.361882 2.02079e-11 Final line search alpha, max atom move = 1 2.02079e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95521 | 0.95521 | 0.95521 | 0.0 | 79.38 Neigh | 0.090855 | 0.090855 | 0.090855 | 0.0 | 7.55 Comm | 0.035509 | 0.035509 | 0.035509 | 0.0 | 2.95 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.121 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1438897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438897 -127.82742 -127.82742 137.33161 6.5780021 8.6967117 396.72013 -127.82742 0 1438900 -127.82773 -127.82773 126.44481 74.206849 60.796067 244.33151 -127.82773 0 1439000 -127.83103 -127.83103 -3.414115 -8.7928752 -5.9409326 4.4914627 -127.83103 0 1439100 -127.83105 -127.83105 -0.025497491 -0.1108933 0.16450354 -0.13010271 -127.83105 0 1439200 -127.83105 -127.83105 0.12020545 0.14153701 0.1999598 0.019119535 -127.83105 0 1439300 -127.83105 -127.83105 0.32022028 0.31883824 0.34545696 0.29636565 -127.83105 0 1439400 -127.83105 -127.83105 -0.00039108202 2.9663903e-05 -3.4998476e-05 -0.0011679115 -127.83105 0 1439500 -127.83105 -127.83105 2.0177814e-05 -0.00042637862 0.00018193084 0.00030498123 -127.83105 0 1439600 -127.83105 -127.83105 2.8971941e-06 3.9084665e-06 7.5684105e-06 -2.7852946e-06 -127.83105 0 1439700 -127.83105 -127.83105 1.947885e-09 -1.1660553e-08 1.8361092e-08 -8.5688363e-10 -127.83105 0 1439785 -127.83105 -127.83105 -2.1629684e-09 -3.5619596e-09 7.8098934e-10 -3.7079351e-09 -127.83105 0 Loop time of 1.66094 on 1 procs for 888 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 = -127.827420807 -127.831049023 -127.831049023 Force two-norm initial, final = 0.839607 1.25408e-11 Force max component initial, final = 0.81568 7.62325e-12 Final line search alpha, max atom move = 1 7.62325e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3357 | 1.3357 | 1.3357 | 0.0 | 80.42 Neigh | 0.10729 | 0.10729 | 0.10729 | 0.0 | 6.46 Comm | 0.066929 | 0.066929 | 0.066929 | 0.0 | 4.03 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.05 Other | | 0.1499 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 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 : 1439785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439785 -127.75337 -127.75337 186.42317 -17.393279 24.110869 552.55191 -127.75337 0 1439800 -127.75894 -127.75894 -142.75866 -134.27938 -258.00794 -35.988645 -127.75894 0 1439900 -127.75994 -127.75994 2.4665335 -0.80912482 3.9370514 4.2716739 -127.75994 0 1440000 -127.76004 -127.76004 2.4453052 1.800841 2.7451556 2.7899192 -127.76004 0 1440100 -127.76004 -127.76004 0.13630334 -0.41202047 -0.16108197 0.98201247 -127.76004 0 1440200 -127.76005 -127.76005 0.085549889 -0.015909466 0.19725576 0.075303376 -127.76005 0 1440300 -127.76005 -127.76005 0.040310604 0.12929765 -0.15205042 0.14368459 -127.76005 0 1440400 -127.76005 -127.76005 0.017869101 0.060032981 0.11653848 -0.12296416 -127.76005 0 1440500 -127.76005 -127.76005 -0.00029195002 0.00195765 -0.0031109428 0.0002774427 -127.76005 0 1440600 -127.76005 -127.76005 0.00068099437 0.00046801719 0.00039415104 0.0011808149 -127.76005 0 1440700 -127.76005 -127.76005 2.5621127e-06 1.3656347e-06 4.969985e-06 1.3507183e-06 -127.76005 0 1440800 -127.76005 -127.76005 4.2052727e-08 -4.7242051e-08 -2.6040207e-07 4.338023e-07 -127.76005 0 1440817 -127.76005 -127.76005 -7.0248607e-07 1.5000433e-07 -1.5699071e-06 -6.875554e-07 -127.76005 0 Loop time of 2.43329 on 1 procs for 1032 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.75336628 -127.760045461 -127.760045461 Force two-norm initial, final = 1.17018 3.55753e-09 Force max component initial, final = 1.13641 3.22988e-09 Final line search alpha, max atom move = 1 3.22988e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9764 | 1.9764 | 1.9764 | 0.0 | 81.22 Neigh | 0.12585 | 0.12585 | 0.12585 | 0.0 | 5.17 Comm | 0.066986 | 0.066986 | 0.066986 | 0.0 | 2.75 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.04 Other | | 0.2628 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440817 -127.67391 -127.67391 210.64841 -26.465792 32.728041 625.68297 -127.67391 0 1440900 -127.68207 -127.68207 4.0032049 6.8273422 0.98493415 4.1973382 -127.68207 0 1441000 -127.6822 -127.6822 1.9463225 4.5254858 -3.5981092 4.9115908 -127.6822 0 1441100 -127.6822 -127.6822 -0.28679462 -0.0090489079 0.5434707 -1.3948056 -127.6822 0 1441200 -127.6822 -127.6822 0.0004975134 0.00090449907 0.0035322754 -0.0029442343 -127.6822 0 1441300 -127.6822 -127.6822 0.00039531494 0.00065850857 -0.00050667959 0.0010341158 -127.6822 0 1441359 -127.6822 -127.6822 -4.4986434e-05 -3.4000766e-06 -0.00020235434 7.0795114e-05 -127.6822 0 Loop time of 1.24039 on 1 procs for 542 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 = -127.673906051 -127.682204383 -127.682204383 Force two-norm initial, final = 1.32585 4.52804e-07 Force max component initial, final = 1.28733 4.16506e-07 Final line search alpha, max atom move = 1 4.16506e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98711 | 0.98711 | 0.98711 | 0.0 | 79.58 Neigh | 0.1245 | 0.1245 | 0.1245 | 0.0 | 10.04 Comm | 0.035087 | 0.035087 | 0.035087 | 0.0 | 2.83 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.05 Other | | 0.09299 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 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 : 1441359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441359 -127.59729 -127.59729 207.91148 -39.413942 34.708096 628.4403 -127.59729 0 1441400 -127.60513 -127.60513 -2.6484263 -0.019346982 -4.137431 -3.7885008 -127.60513 0 1441500 -127.60553 -127.60553 -1.8232626 -3.1530051 -1.2486208 -1.0681618 -127.60553 0 1441600 -127.60554 -127.60554 0.1478295 0.17342282 0.26295479 0.0071108891 -127.60554 0 1441700 -127.60554 -127.60554 0.039704637 -0.12061153 0.078428486 0.16129695 -127.60554 0 1441800 -127.60554 -127.60554 0.073227514 0.032153615 0.19799649 -0.010467568 -127.60554 0 1441900 -127.60554 -127.60554 -0.0055478735 0.011849906 0.034793416 -0.063286943 -127.60554 0 1442000 -127.60554 -127.60554 0.0010328669 -0.0016654514 -0.0094785179 0.01424257 -127.60554 0 1442100 -127.60554 -127.60554 -0.00041709911 -0.0074272396 -0.0050896609 0.011265603 -127.60554 0 1442200 -127.60554 -127.60554 -0.00011223267 6.1239356e-05 -0.00035749564 -4.044173e-05 -127.60554 0 1442300 -127.60554 -127.60554 -2.9810969e-07 -1.0205682e-06 1.0818907e-06 -9.5565165e-07 -127.60554 0 1442400 -127.60554 -127.60554 -5.5876635e-07 -2.8491522e-07 -9.4546712e-07 -4.4591672e-07 -127.60554 0 1442500 -127.60554 -127.60554 3.3517219e-10 -6.7475812e-09 5.5659418e-09 2.187156e-09 -127.60554 0 1442515 -127.60554 -127.60554 -9.8585449e-10 -3.1661771e-10 2.3920379e-09 -5.0329837e-09 -127.60554 0 Loop time of 3.10359 on 1 procs for 1156 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 = -127.597293635 -127.605541209 -127.605541209 Force two-norm initial, final = 1.33318 1.40684e-11 Force max component initial, final = 1.2936 1.03595e-11 Final line search alpha, max atom move = 1 1.03595e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6427 | 2.6427 | 2.6427 | 0.0 | 85.15 Neigh | 0.10997 | 0.10997 | 0.10997 | 0.0 | 3.54 Comm | 0.079397 | 0.079397 | 0.079397 | 0.0 | 2.56 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.04 Other | | 0.2701 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 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 : 1442515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442515 -127.63987 -127.63987 -85.325128 -18.521149 20.750665 -258.2049 -127.63987 0 1442600 -127.6415 -127.6415 2.0557441 10.122614 -13.347015 9.391634 -127.6415 0 1442700 -127.64153 -127.64153 0.38736244 1.0563347 -0.0010346362 0.10678724 -127.64153 0 1442800 -127.64153 -127.64153 -0.28473808 -0.34197903 -0.76120107 0.24896584 -127.64153 0 1442900 -127.64153 -127.64153 0.0088714028 0.028240129 -0.022862423 0.021236502 -127.64153 0 1443000 -127.64153 -127.64153 -7.3013136e-05 -0.00025781386 0.00023204703 -0.00019327259 -127.64153 0 1443100 -127.64153 -127.64153 -1.4543322e-08 -6.5416082e-07 2.3479457e-07 3.7573628e-07 -127.64153 0 1443200 -127.64153 -127.64153 -9.2923512e-09 -8.1532146e-09 -8.2932095e-09 -1.143063e-08 -127.64153 0 1443300 -127.64153 -127.64153 -1.2369663e-09 -1.9919566e-09 -1.1128033e-09 -6.0613892e-10 -127.64153 0 1443345 -127.64153 -127.64153 2.6931708e-09 5.742223e-09 7.942203e-10 1.5430691e-09 -127.64153 0 Loop time of 1.75732 on 1 procs for 830 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 = -127.639874883 -127.641534414 -127.641534414 Force two-norm initial, final = 0.548896 1.25896e-11 Force max component initial, final = 0.531745 1.1823e-11 Final line search alpha, max atom move = 1 1.1823e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3881 | 1.3881 | 1.3881 | 0.0 | 78.99 Neigh | 0.13551 | 0.13551 | 0.13551 | 0.0 | 7.71 Comm | 0.080467 | 0.080467 | 0.080467 | 0.0 | 4.58 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.05 Other | | 0.1522 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443345 -127.56495 -127.56495 189.70052 -49.705765 42.608244 576.19907 -127.56495 0 1443400 -127.57152 -127.57152 16.132919 51.861801 -9.0892991 5.6262553 -127.57152 0 1443500 -127.57185 -127.57185 1.8297095 3.9716835 0.58660741 0.93083753 -127.57185 0 1443600 -127.57188 -127.57188 0.019512603 0.1598329 0.1029673 -0.2042624 -127.57188 0 1443700 -127.57188 -127.57188 -0.12365952 -0.060476848 -0.15964151 -0.15086019 -127.57188 0 1443800 -127.57188 -127.57188 0.052453922 0.0020297579 0.1027328 0.052599213 -127.57188 0 1443900 -127.57188 -127.57188 -0.0023943696 0.0050638373 -0.0059157295 -0.0063312165 -127.57188 0 1444000 -127.57188 -127.57188 -0.001095256 -0.0044180364 -0.0012265848 0.0023588532 -127.57188 0 1444100 -127.57188 -127.57188 9.4019019e-06 0.00015031101 -0.00037839602 0.00025629071 -127.57188 0 1444200 -127.57188 -127.57188 2.2251984e-07 2.5491973e-07 1.4308354e-07 2.6955625e-07 -127.57188 0 1444300 -127.57188 -127.57188 -1.5985185e-09 -1.5041219e-09 -1.6655981e-09 -1.6258355e-09 -127.57188 0 1444400 -127.57188 -127.57188 6.219053e-09 9.8274104e-09 8.9613073e-09 -1.315587e-10 -127.57188 0 1444452 -127.57188 -127.57188 9.1151854e-10 1.7334567e-09 6.9229733e-10 3.0880158e-10 -127.57188 0 Loop time of 3.0091 on 1 procs for 1107 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 = -127.564954612 -127.57188434 -127.57188434 Force two-norm initial, final = 1.22536 4.35954e-12 Force max component initial, final = 1.18636 3.57099e-12 Final line search alpha, max atom move = 1 3.57099e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2348 | 2.2348 | 2.2348 | 0.0 | 74.27 Neigh | 0.37892 | 0.37892 | 0.37892 | 0.0 | 12.59 Comm | 0.13298 | 0.13298 | 0.13298 | 0.0 | 4.42 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.04 Other | | 0.261 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51737 ave 51737 max 51737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51737 Ave neighs/atom = 446.009 Neighbor list builds = 171 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 : 1444452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444452 -127.50468 -127.50468 166.6853 -49.674731 36.654863 513.07576 -127.50468 0 1444500 -127.5099 -127.5099 -10.155507 -17.035319 -0.88148992 -12.549712 -127.5099 0 1444600 -127.51019 -127.51019 -2.1767992 -3.6243788 -2.3954609 -0.51055783 -127.51019 0 1444700 -127.5102 -127.5102 -0.36340983 -0.34554892 -0.26208728 -0.48259329 -127.5102 0 1444800 -127.5102 -127.5102 -0.059026742 -0.0047440745 -0.12839636 -0.043939793 -127.5102 0 1444900 -127.5102 -127.5102 -0.14772094 -0.09027191 -0.23303012 -0.11986078 -127.5102 0 1445000 -127.5102 -127.5102 -0.014139644 -0.032842715 -0.010792357 0.0012161393 -127.5102 0 1445100 -127.5102 -127.5102 -0.0065195538 -0.017080274 0.0013188343 -0.0037972213 -127.5102 0 1445200 -127.5102 -127.5102 0.0069453793 -0.01084343 0.019723172 0.011956396 -127.5102 0 1445300 -127.5102 -127.5102 1.0716426e-06 0.00010655868 -5.2666915e-05 -5.0676839e-05 -127.5102 0 1445400 -127.5102 -127.5102 4.2381459e-07 3.3371131e-07 -6.6430001e-07 1.6020325e-06 -127.5102 0 1445500 -127.5102 -127.5102 6.7353162e-08 7.4487322e-08 4.931449e-08 7.8257673e-08 -127.5102 0 1445600 -127.5102 -127.5102 9.8375082e-09 1.646529e-09 1.9239821e-08 8.6261745e-09 -127.5102 0 1445687 -127.5102 -127.5102 -6.9661791e-10 -5.3227894e-10 -6.7332264e-10 -8.8425216e-10 -127.5102 0 Loop time of 3.29331 on 1 procs for 1235 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 = -127.50468387 -127.510203808 -127.510203808 Force two-norm initial, final = 1.09217 2.77823e-12 Force max component initial, final = 1.05686 1.82138e-12 Final line search alpha, max atom move = 1 1.82138e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.611 | 2.611 | 2.611 | 0.0 | 79.28 Neigh | 0.21092 | 0.21092 | 0.21092 | 0.0 | 6.40 Comm | 0.11261 | 0.11261 | 0.11261 | 0.0 | 3.42 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.04 Other | | 0.3572 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 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 : 1445687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445687 -127.4539 -127.4539 143.57149 -41.534427 31.404814 440.84409 -127.4539 0 1445700 -127.45717 -127.45717 -7.0142728 2.8933102 -5.353501 -18.582628 -127.45717 0 1445800 -127.45794 -127.45794 0.95454816 1.1765884 1.1189107 0.56814534 -127.45794 0 1445900 -127.45796 -127.45796 0.26526587 0.15806837 0.32226811 0.31546112 -127.45796 0 1446000 -127.45796 -127.45796 -0.032464826 -0.57553488 0.024244328 0.45389607 -127.45796 0 1446100 -127.45797 -127.45797 0.056327513 0.011724833 0.074940764 0.082316944 -127.45797 0 1446200 -127.45797 -127.45797 0.020421128 0.0026892976 0.051235105 0.0073389811 -127.45797 0 1446300 -127.45797 -127.45797 0.0057143104 0.0037886274 0.015343738 -0.0019894343 -127.45797 0 1446400 -127.45797 -127.45797 -9.2512577e-08 -0.00076699421 0.0017300192 -0.00096330249 -127.45797 0 1446500 -127.45797 -127.45797 0.00045029287 -0.0037094167 0.0036631287 0.0013971666 -127.45797 0 1446600 -127.45797 -127.45797 2.1089514e-05 -0.00033915843 7.3710812e-06 0.00039505589 -127.45797 0 1446700 -127.45797 -127.45797 1.5324636e-05 1.0100591e-05 1.6147696e-05 1.9725622e-05 -127.45797 0 1446800 -127.45797 -127.45797 5.2949773e-10 3.8649609e-09 1.7315896e-09 -4.0080573e-09 -127.45797 0 1446900 -127.45797 -127.45797 -1.636959e-09 -2.8287095e-09 2.4839591e-09 -4.5661266e-09 -127.45797 0 1446912 -127.45797 -127.45797 7.0805347e-09 -7.1636602e-09 1.2462744e-08 1.594252e-08 -127.45797 0 Loop time of 3.71499 on 1 procs for 1225 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 = -127.453900903 -127.457965048 -127.457965048 Force two-norm initial, final = 0.937842 4.53002e-11 Force max component initial, final = 0.908433 3.28518e-11 Final line search alpha, max atom move = 1 3.28518e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9898 | 2.9898 | 2.9898 | 0.0 | 80.48 Neigh | 0.20988 | 0.20988 | 0.20988 | 0.0 | 5.65 Comm | 0.10477 | 0.10477 | 0.10477 | 0.0 | 2.82 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.03 Other | | 0.409 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 445.897 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446912 -127.41302 -127.41302 115.98871 -36.596315 24.81336 359.7491 -127.41302 0 1447000 -127.41569 -127.41569 -10.497892 5.4794796 -17.966708 -19.006449 -127.41569 0 1447100 -127.41573 -127.41573 0.34131946 0.31657462 0.26501216 0.44237161 -127.41573 0 1447200 -127.41573 -127.41573 -0.0771033 -0.11702678 -0.12328587 0.0090027534 -127.41573 0 1447300 -127.41573 -127.41573 0.085544936 0.089839812 0.19221633 -0.025421338 -127.41573 0 1447400 -127.41573 -127.41573 0.0098013268 -0.009560395 0.0072156776 0.031748698 -127.41573 0 1447500 -127.41573 -127.41573 0.034055633 0.058884254 0.013543715 0.029738929 -127.41573 0 1447600 -127.41573 -127.41573 0.0022894718 -0.01315463 0.013863331 0.0061597145 -127.41573 0 1447700 -127.41573 -127.41573 -0.003786188 0.0036037124 -0.0089155061 -0.0060467702 -127.41573 0 1447800 -127.41573 -127.41573 -0.00012859864 -7.0088979e-05 -0.00013846457 -0.00017724237 -127.41573 0 1447900 -127.41573 -127.41573 -9.3413796e-05 -0.00016334314 -5.6671914e-05 -6.0226338e-05 -127.41573 0 1448000 -127.41573 -127.41573 -6.0374078e-07 -6.4421403e-07 -6.7752647e-07 -4.8948183e-07 -127.41573 0 1448100 -127.41573 -127.41573 8.692393e-09 1.3772414e-08 2.0848636e-08 -8.5438712e-09 -127.41573 0 1448172 -127.41573 -127.41573 -7.2648249e-10 -4.1350712e-10 -1.5460384e-09 -2.1990196e-10 -127.41573 0 Loop time of 3.41613 on 1 procs for 1260 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 = -127.4130208 -127.415726804 -127.415726804 Force two-norm initial, final = 0.765494 4.22381e-12 Force max component initial, final = 0.741587 3.18785e-12 Final line search alpha, max atom move = 1 3.18785e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7951 | 2.7951 | 2.7951 | 0.0 | 81.82 Neigh | 0.21223 | 0.21223 | 0.21223 | 0.0 | 6.21 Comm | 0.095628 | 0.095628 | 0.095628 | 0.0 | 2.80 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.04 Other | | 0.3116 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 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 : 1448172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448172 -127.38199 -127.38199 86.598228 -30.131774 18.105608 271.82085 -127.38199 0 1448200 -127.38342 -127.38342 -8.380385 -6.294901 -16.627764 -2.2184899 -127.38342 0 1448300 -127.38356 -127.38356 1.1054072 -1.9646754 1.7723054 3.5085916 -127.38356 0 1448400 -127.38357 -127.38357 -0.065297003 -0.082107125 -0.066981561 -0.046802323 -127.38357 0 1448500 -127.38357 -127.38357 -0.0095529002 -0.0019225054 -0.022847909 -0.0038882859 -127.38357 0 1448600 -127.38357 -127.38357 0.00047804014 -9.4673966e-05 -0.00032562823 0.0018544226 -127.38357 0 1448700 -127.38357 -127.38357 1.3348245e-07 -3.8418802e-08 1.6241112e-07 2.7645503e-07 -127.38357 0 1448800 -127.38357 -127.38357 8.1050049e-08 1.2102081e-07 6.6944779e-08 5.5184555e-08 -127.38357 0 1448846 -127.38357 -127.38357 -1.1628219e-09 1.0148985e-09 -2.0299217e-09 -2.4734426e-09 -127.38357 0 Loop time of 1.53028 on 1 procs for 674 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 = -127.381987592 -127.383566415 -127.383566415 Force two-norm initial, final = 0.578969 8.52293e-12 Force max component initial, final = 0.560497 5.10024e-12 Final line search alpha, max atom move = 1 5.10024e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1932 | 1.1932 | 1.1932 | 0.0 | 77.97 Neigh | 0.075343 | 0.075343 | 0.075343 | 0.0 | 4.92 Comm | 0.1063 | 0.1063 | 0.1063 | 0.0 | 6.95 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.05 Other | | 0.1545 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51708 ave 51708 max 51708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51708 Ave neighs/atom = 445.759 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 : 1448846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448846 -127.36061 -127.36061 58.181035 -24.023467 12.385726 186.18085 -127.36061 0 1448900 -127.36134 -127.36134 -1.7247857 -1.635294 -2.6713285 -0.86773456 -127.36134 0 1449000 -127.36137 -127.36137 1.9591799 3.151631 1.8868562 0.83905265 -127.36137 0 1449100 -127.36137 -127.36137 0.19939266 0.42739623 0.088781892 0.081999849 -127.36137 0 1449200 -127.36137 -127.36137 -0.12442969 -0.14806543 -0.1145211 -0.11070255 -127.36137 0 1449300 -127.36137 -127.36137 -0.000466828 -0.0010599056 -0.0046353087 0.0042947303 -127.36137 0 1449400 -127.36137 -127.36137 -0.0011723495 0.0042519037 -0.0037711596 -0.0039977927 -127.36137 0 1449500 -127.36137 -127.36137 -3.6479643e-05 -0.00011730962 -5.0293507e-05 5.8164194e-05 -127.36137 0 1449600 -127.36137 -127.36137 -2.0240211e-06 0.00015029857 -0.00018765036 3.1279732e-05 -127.36137 0 1449687 -127.36137 -127.36137 -5.0320736e-09 7.4237066e-09 -2.2310143e-08 -2.0978403e-10 -127.36137 0 Loop time of 1.59225 on 1 procs for 841 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 = -127.360612998 -127.36136752 -127.36136752 Force two-norm initial, final = 0.397402 4.87004e-11 Force max component initial, final = 0.383994 4.60207e-11 Final line search alpha, max atom move = 1 4.60207e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3121 | 1.3121 | 1.3121 | 0.0 | 82.41 Neigh | 0.083045 | 0.083045 | 0.083045 | 0.0 | 5.22 Comm | 0.048968 | 0.048968 | 0.048968 | 0.0 | 3.08 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.06 Other | | 0.147 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51708 ave 51708 max 51708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51708 Ave neighs/atom = 445.759 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 : 1449687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449687 -127.34879 -127.34879 34.961474 -8.5225764 7.7942973 105.6127 -127.34879 0 1449700 -127.34898 -127.34898 3.8887065 5.1921568 7.9915618 -1.5175991 -127.34898 0 1449800 -127.34903 -127.34903 0.44790561 0.49480147 0.2985397 0.55037566 -127.34903 0 1449900 -127.34903 -127.34903 -0.14837935 0.46521857 -0.34921834 -0.56113827 -127.34903 0 1450000 -127.34903 -127.34903 0.0084313902 0.021878879 -0.043666459 0.04708175 -127.34903 0 1450100 -127.34903 -127.34903 -0.055540949 -0.073368471 -0.025623875 -0.0676305 -127.34903 0 1450200 -127.34903 -127.34903 -0.00072524056 0.0084638387 -0.0054839209 -0.0051556395 -127.34903 0 1450300 -127.34903 -127.34903 7.3182871e-05 8.6531479e-05 0.00011546632 1.7550815e-05 -127.34903 0 1450377 -127.34903 -127.34903 5.6772201e-05 5.7816049e-05 -2.3766675e-05 0.00013626723 -127.34903 0 Loop time of 1.2048 on 1 procs for 690 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 = -127.348789667 -127.349029568 -127.349029568 Force two-norm initial, final = 0.224274 3.91478e-07 Force max component initial, final = 0.217858 2.81093e-07 Final line search alpha, max atom move = 1 2.81093e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99776 | 0.99776 | 0.99776 | 0.0 | 82.82 Neigh | 0.047099 | 0.047099 | 0.047099 | 0.0 | 3.91 Comm | 0.039218 | 0.039218 | 0.039218 | 0.0 | 3.26 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.06 Other | | 0.1197 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51684 ave 51684 max 51684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51684 Ave neighs/atom = 445.552 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 : 1450377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450377 -127.34638 -127.34638 5.5118099 -4.2705676 1.0110258 19.794971 -127.34638 0 1450400 -127.34639 -127.34639 -0.059841802 1.9627597 -3.2751797 1.1328946 -127.34639 0 1450500 -127.34639 -127.34639 0.62291996 0.47373366 0.53446261 0.86056362 -127.34639 0 1450600 -127.34639 -127.34639 0.24735306 0.39910491 0.25635311 0.086601164 -127.34639 0 1450700 -127.34639 -127.34639 -0.010416925 -0.072092 0.071505432 -0.030664207 -127.34639 0 1450800 -127.34639 -127.34639 0.0029818121 0.0098612471 0.00010378544 -0.0010195962 -127.34639 0 1450858 -127.34639 -127.34639 -0.00013400845 -0.00012964619 -0.005132186 0.0048598068 -127.34639 0 Loop time of 0.941945 on 1 procs for 481 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 = -127.346376694 -127.346386825 -127.346386825 Force two-norm initial, final = 0.0430038 1.99547e-05 Force max component initial, final = 0.0408369 1.05878e-05 Final line search alpha, max atom move = 1 1.05878e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79356 | 0.79356 | 0.79356 | 0.0 | 84.25 Neigh | 0.0075552 | 0.0075552 | 0.0075552 | 0.0 | 0.80 Comm | 0.025333 | 0.025333 | 0.025333 | 0.0 | 2.69 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.05 Other | | 0.1149 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51613 ave 51613 max 51613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51613 Ave neighs/atom = 444.94 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450858 -127.35344 -127.35344 -16.304313 9.7969271 -2.7149673 -55.994899 -127.35344 0 1450900 -127.35351 -127.35351 -0.073762997 -0.31563408 0.14675224 -0.05240715 -127.35351 0 1451000 -127.35351 -127.35351 -0.069656796 0.20586521 -0.0083586211 -0.40647697 -127.35351 0 1451100 -127.35351 -127.35351 -0.13108634 0.035547104 -0.16251876 -0.26628736 -127.35351 0 1451200 -127.35351 -127.35351 0.12413632 0.25140116 0.15105754 -0.030049754 -127.35351 0 1451300 -127.35351 -127.35351 -0.00087250284 0.0034580463 0.0025026617 -0.0085782165 -127.35351 0 1451400 -127.35351 -127.35351 -0.00020007575 -0.00022702337 -0.00029639909 -7.6804792e-05 -127.35351 0 1451500 -127.35351 -127.35351 -1.0064383e-06 1.3907267e-06 -4.5959953e-06 1.8595378e-07 -127.35351 0 1451600 -127.35351 -127.35351 1.246296e-09 2.068268e-09 1.0197795e-10 1.568642e-09 -127.35351 0 1451635 -127.35351 -127.35351 2.1422658e-09 -1.4320488e-10 1.9735868e-09 4.5964154e-09 -127.35351 0 Loop time of 2.35363 on 1 procs for 777 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 = -127.353439656 -127.353512459 -127.353512459 Force two-norm initial, final = 0.120245 1.08385e-11 Force max component initial, final = 0.115519 9.48258e-12 Final line search alpha, max atom move = 1 9.48258e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9675 | 1.9675 | 1.9675 | 0.0 | 83.60 Neigh | 0.037753 | 0.037753 | 0.037753 | 0.0 | 1.60 Comm | 0.099979 | 0.099979 | 0.099979 | 0.0 | 4.25 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.04 Other | | 0.2473 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51653 ave 51653 max 51653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51653 Ave neighs/atom = 445.284 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 : 1451635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451635 -127.36995 -127.36995 -42.429504 16.072749 -8.9958824 -134.36538 -127.36995 0 1451700 -127.37034 -127.37034 4.6228793 -0.77055175 8.3402502 6.2989394 -127.37034 0 1451800 -127.37036 -127.37036 -0.44102261 -0.93122467 -0.33337231 -0.058470852 -127.37036 0 1451900 -127.37036 -127.37036 0.086878049 0.13555624 -0.17373511 0.29881301 -127.37036 0 1452000 -127.37036 -127.37036 -0.058775846 0.035798509 -0.095602732 -0.11652332 -127.37036 0 1452100 -127.37036 -127.37036 -0.011810751 -0.015014553 -0.0068579459 -0.013559755 -127.37036 0 1452200 -127.37036 -127.37036 -6.1963711e-05 -0.00088090116 0.0003414329 0.00035357713 -127.37036 0 1452300 -127.37036 -127.37036 -5.2316821e-05 -0.00014599764 0.00016540114 -0.00017635396 -127.37036 0 1452400 -127.37036 -127.37036 3.5773352e-07 -5.0601495e-07 1.5402201e-06 3.89954e-08 -127.37036 0 1452500 -127.37036 -127.37036 -9.9690721e-09 -7.7074547e-09 -1.2361941e-08 -9.8378205e-09 -127.37036 0 1452540 -127.37036 -127.37036 -8.3547605e-10 1.6224832e-09 9.267223e-10 -5.0556337e-09 -127.37036 0 Loop time of 2.24117 on 1 procs for 905 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 = -127.369945233 -127.370363815 -127.370363815 Force two-norm initial, final = 0.286433 1.12399e-11 Force max component initial, final = 0.277187 1.04294e-11 Final line search alpha, max atom move = 1 1.04294e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7376 | 1.7376 | 1.7376 | 0.0 | 77.53 Neigh | 0.1545 | 0.1545 | 0.1545 | 0.0 | 6.89 Comm | 0.066739 | 0.066739 | 0.066739 | 0.0 | 2.98 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.04 Other | | 0.2812 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51669 ave 51669 max 51669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51669 Ave neighs/atom = 445.422 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452540 -127.39602 -127.39602 -66.98144 22.351329 -14.068972 -209.22668 -127.39602 0 1452600 -127.39703 -127.39703 7.9330331 -5.5084916 19.716565 9.5910258 -127.39703 0 1452700 -127.39706 -127.39706 -0.85356591 0.092903022 -1.6326301 -1.0209707 -127.39706 0 1452800 -127.39706 -127.39706 -0.11441829 -0.28321972 -0.24188729 0.18185214 -127.39706 0 1452900 -127.39706 -127.39706 -0.020144583 0.079690809 -0.060909064 -0.079215494 -127.39706 0 1453000 -127.39706 -127.39706 -0.0063512169 -0.0089243166 0.0034105725 -0.013539907 -127.39706 0 1453100 -127.39706 -127.39706 -3.4296161e-06 -5.2219034e-05 1.898849e-05 2.2941696e-05 -127.39706 0 1453200 -127.39706 -127.39706 -6.5706962e-08 -2.1624625e-08 -8.1580552e-08 -9.3915707e-08 -127.39706 0 1453300 -127.39706 -127.39706 -1.0322639e-08 7.544775e-09 8.7028363e-09 -4.7215529e-08 -127.39706 0 1453354 -127.39706 -127.39706 9.4537984e-09 8.8736034e-09 7.4919864e-11 1.9412872e-08 -127.39706 0 Loop time of 1.90204 on 1 procs for 814 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 = -127.396024544 -127.397060694 -127.397060694 Force two-norm initial, final = 0.445444 4.54294e-11 Force max component initial, final = 0.431569 4.00427e-11 Final line search alpha, max atom move = 1 4.00427e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5726 | 1.5726 | 1.5726 | 0.0 | 82.68 Neigh | 0.10187 | 0.10187 | 0.10187 | 0.0 | 5.36 Comm | 0.049386 | 0.049386 | 0.049386 | 0.0 | 2.60 Output | 0.012418 | 0.012418 | 0.012418 | 0.0 | 0.65 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.04 Other | | 0.165 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51685 ave 51685 max 51685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51685 Ave neighs/atom = 445.56 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 : 1453354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453354 -127.43186 -127.43186 -91.925598 28.097436 -20.42858 -283.44565 -127.43186 0 1453400 -127.43368 -127.43368 -6.6117162 -7.743506 -23.19855 11.106908 -127.43368 0 1453500 -127.43378 -127.43378 0.76807184 -0.075998651 1.183717 1.1964971 -127.43378 0 1453600 -127.43378 -127.43378 0.11363704 -0.027455357 0.59956074 -0.23119427 -127.43378 0 1453700 -127.43378 -127.43378 -0.049150717 -0.5185512 0.021589831 0.34950922 -127.43378 0 1453800 -127.43378 -127.43378 -0.25219516 -0.35442155 -0.10839566 -0.29376828 -127.43378 0 1453900 -127.43378 -127.43378 -0.061171945 -0.042794365 -0.081905624 -0.058815846 -127.43378 0 1454000 -127.43378 -127.43378 -0.0099449439 0.0025082224 -0.016678377 -0.015664677 -127.43378 0 1454082 -127.43378 -127.43378 -0.0046102559 -0.060520624 0.026972979 0.019716877 -127.43378 0 Loop time of 2.27057 on 1 procs for 728 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 = -127.431860947 -127.433783752 -127.433783752 Force two-norm initial, final = 0.603028 0.000144089 Force max component initial, final = 0.584548 0.000124775 Final line search alpha, max atom move = 1 0.000124775 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6862 | 1.6862 | 1.6862 | 0.0 | 74.26 Neigh | 0.22428 | 0.22428 | 0.22428 | 0.0 | 9.88 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 4.95 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.012921 | 0.012921 | 0.012921 | 0.0 | 0.57 Other | | 0.2346 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51717 ave 51717 max 51717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51717 Ave neighs/atom = 445.836 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454082 -127.47756 -127.47756 -114.9609 32.696548 -25.025657 -352.5536 -127.47756 0 1454100 -127.48013 -127.48013 -4.1467858 -2.5311266 -2.8414373 -7.0677934 -127.48013 0 1454200 -127.48056 -127.48056 -20.013086 -36.14768 -12.251836 -11.639742 -127.48056 0 1454300 -127.4806 -127.4806 -0.38707125 -0.01398893 0.59474755 -1.7419724 -127.4806 0 1454400 -127.4806 -127.4806 -0.13434986 0.80207659 0.42477286 -1.629899 -127.4806 0 1454500 -127.4806 -127.4806 0.010372678 -0.11435328 0.026440721 0.11903059 -127.4806 0 1454600 -127.4806 -127.4806 0.00089910799 0.0055341358 -0.0039714047 0.0011345928 -127.4806 0 1454700 -127.4806 -127.4806 2.3211896e-06 1.8596648e-05 -4.0796862e-05 2.9163782e-05 -127.4806 0 1454800 -127.4806 -127.4806 1.4661414e-06 2.2991337e-05 -1.9889379e-05 1.296466e-06 -127.4806 0 1454900 -127.4806 -127.4806 3.3220049e-08 1.3636009e-08 4.6607094e-08 3.9417044e-08 -127.4806 0 1454912 -127.4806 -127.4806 4.9132764e-09 7.2574311e-09 5.7226245e-09 1.7597736e-09 -127.4806 0 Loop time of 2.35478 on 1 procs for 830 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 = -127.477558693 -127.480599877 -127.480599877 Force two-norm initial, final = 0.74958 2.5852e-11 Force max component initial, final = 0.726879 1.49575e-11 Final line search alpha, max atom move = 1 1.49575e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8545 | 1.8545 | 1.8545 | 0.0 | 78.75 Neigh | 0.17949 | 0.17949 | 0.17949 | 0.0 | 7.62 Comm | 0.10738 | 0.10738 | 0.10738 | 0.0 | 4.56 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.04 Other | | 0.2124 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51738 ave 51738 max 51738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51738 Ave neighs/atom = 446.017 Neighbor list builds = 110 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 : 1454912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454912 -127.53299 -127.53299 -133.91347 38.254362 -28.604507 -411.39028 -127.53299 0 1455000 -127.53716 -127.53716 13.431065 -0.80991213 8.9824017 32.120705 -127.53716 0 1455100 -127.53726 -127.53726 0.19330887 0.083925465 0.14567912 0.35032202 -127.53726 0 1455200 -127.53726 -127.53726 -0.16581686 -0.13938774 -0.10518589 -0.25287695 -127.53726 0 1455300 -127.53726 -127.53726 0.080514043 -0.84062426 0.45069889 0.6314675 -127.53726 0 1455400 -127.53726 -127.53726 0.0016695253 0.00207536 0.0010691031 0.0018641129 -127.53726 0 1455500 -127.53726 -127.53726 0.0001229167 -0.00085310312 -2.5278815e-05 0.001247132 -127.53726 0 1455600 -127.53726 -127.53726 0.00019770933 0.00040263202 6.7589339e-05 0.00012290663 -127.53726 0 1455700 -127.53726 -127.53726 -2.8175206e-09 2.2319447e-08 -2.7636742e-08 -3.1352669e-09 -127.53726 0 1455770 -127.53726 -127.53726 -1.1628611e-09 -5.2459258e-09 -4.0151203e-09 5.7724627e-09 -127.53726 0 Loop time of 2.3372 on 1 procs for 858 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 = -127.532986293 -127.537256974 -127.537256974 Force two-norm initial, final = 0.874985 2.75146e-11 Force max component initial, final = 0.847909 1.18977e-11 Final line search alpha, max atom move = 1 1.18977e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8504 | 1.8504 | 1.8504 | 0.0 | 79.17 Neigh | 0.18482 | 0.18482 | 0.18482 | 0.0 | 7.91 Comm | 0.094416 | 0.094416 | 0.094416 | 0.0 | 4.04 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.04 Other | | 0.2065 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51762 ave 51762 max 51762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51762 Ave neighs/atom = 446.224 Neighbor list builds = 113 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455770 -127.59722 -127.59722 -151.74684 39.842244 -32.497691 -462.58508 -127.59722 0 1455800 -127.60206 -127.60206 -27.018097 2.7971536 -0.38280193 -83.468641 -127.60206 0 1455900 -127.6027 -127.6027 -2.3770431 -6.2865795 8.5211155 -9.3656652 -127.6027 0 1456000 -127.60274 -127.60274 -1.1847866 0.79486675 -3.1226208 -1.2266058 -127.60274 0 1456100 -127.60274 -127.60274 0.41292108 0.96215501 0.15325974 0.1233485 -127.60274 0 1456200 -127.60274 -127.60274 -0.15497868 0.03214286 -0.30607282 -0.1910061 -127.60274 0 1456300 -127.60274 -127.60274 0.11699897 0.062436025 0.022742388 0.26581851 -127.60274 0 1456400 -127.60274 -127.60274 -0.020391702 -0.10831891 0.077962612 -0.030818812 -127.60274 0 1456500 -127.60274 -127.60274 -0.014202629 -0.04281534 0.023614752 -0.0234073 -127.60274 0 1456600 -127.60274 -127.60274 -8.1510934e-05 -0.00026779983 -0.00026808062 0.00029134765 -127.60274 0 1456700 -127.60274 -127.60274 -7.4470757e-05 -4.1484172e-05 -0.00011185597 -7.0072127e-05 -127.60274 0 1456800 -127.60274 -127.60274 -6.4273148e-07 -5.0188188e-06 3.8638485e-06 -7.7322415e-07 -127.60274 0 1456900 -127.60274 -127.60274 -2.0037507e-09 1.1145446e-08 -1.9132721e-08 1.9760223e-09 -127.60274 0 1456924 -127.60274 -127.60274 -6.177149e-09 -2.7368751e-09 -1.1001529e-08 -4.7930429e-09 -127.60274 0 Loop time of 2.52319 on 1 procs for 1154 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 = -127.597218132 -127.602743432 -127.602743432 Force two-norm initial, final = 0.983462 3.09588e-11 Force max component initial, final = 0.953068 2.26581e-11 Final line search alpha, max atom move = 1 2.26581e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0358 | 2.0358 | 2.0358 | 0.0 | 80.68 Neigh | 0.17498 | 0.17498 | 0.17498 | 0.0 | 6.93 Comm | 0.081868 | 0.081868 | 0.081868 | 0.0 | 3.24 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.05 Other | | 0.229 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51794 ave 51794 max 51794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51794 Ave neighs/atom = 446.5 Neighbor list builds = 174 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456924 -127.66845 -127.66845 -164.31888 38.502961 -36.356164 -495.10345 -127.66845 0 1457000 -127.67474 -127.67474 -2.2027111 -10.282741 1.2921445 2.3824633 -127.67474 0 1457100 -127.67494 -127.67494 -1.0843239 -0.85153796 -2.054902 -0.34653163 -127.67494 0 1457200 -127.67494 -127.67494 0.37073338 0.44378088 -0.1380109 0.80643015 -127.67494 0 1457300 -127.67494 -127.67494 -0.042848383 0.1629652 0.010182402 -0.30169275 -127.67494 0 1457400 -127.67494 -127.67494 -0.0077795249 -0.013853552 -0.011522561 0.002037539 -127.67494 0 1457500 -127.67494 -127.67494 -1.7733523e-05 -1.4787936e-05 -1.5013715e-05 -2.3398919e-05 -127.67494 0 1457600 -127.67494 -127.67494 3.9723305e-07 4.0416352e-07 4.1382974e-07 3.7370591e-07 -127.67494 0 1457700 -127.67494 -127.67494 4.946167e-09 8.8170402e-09 -2.7066983e-08 3.3088444e-08 -127.67494 0 1457800 -127.67494 -127.67494 -1.5039214e-10 -3.7131473e-09 1.7887719e-10 3.0830936e-09 -127.67494 0 1457808 -127.67494 -127.67494 2.5112641e-10 2.8282118e-10 1.742797e-09 -1.2722389e-09 -127.67494 0 Loop time of 1.59076 on 1 procs for 884 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 = -127.668454285 -127.674943836 -127.674943836 Force two-norm initial, final = 1.05244 6.08736e-12 Force max component initial, final = 1.01963 3.5878e-12 Final line search alpha, max atom move = 1 3.5878e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 76.69 Neigh | 0.17239 | 0.17239 | 0.17239 | 0.0 | 10.84 Comm | 0.069584 | 0.069584 | 0.069584 | 0.0 | 4.37 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.06 Other | | 0.1277 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457808 -127.74275 -127.74275 -165.49819 35.596459 -33.503587 -498.58745 -127.74275 0 1457900 -127.74934 -127.74934 14.144726 14.55693 6.853379 21.02387 -127.74934 0 1458000 -127.74947 -127.74947 -0.45649645 0.26837087 0.36663485 -2.0044951 -127.74947 0 1458100 -127.74948 -127.74948 0.25665038 -0.005452688 0.50361053 0.2717933 -127.74948 0 1458200 -127.74948 -127.74948 0.017192729 -0.0039752274 0.019306349 0.036247067 -127.74948 0 1458300 -127.74948 -127.74948 0.02406731 0.023567752 0.04149818 0.0071360001 -127.74948 0 1458400 -127.74948 -127.74948 0.00044517059 0.00055459608 0.00055400927 0.00022690642 -127.74948 0 1458500 -127.74948 -127.74948 0.00048506604 0.00064055853 0.00084510823 -3.0468628e-05 -127.74948 0 1458600 -127.74948 -127.74948 -1.8302013e-07 1.7186327e-07 1.2630568e-07 -8.4722935e-07 -127.74948 0 1458638 -127.74948 -127.74948 -6.283691e-09 -7.433671e-09 -2.0639647e-09 -9.3534374e-09 -127.74948 0 Loop time of 2.06327 on 1 procs for 830 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 = -127.742752656 -127.749476775 -127.749476775 Force two-norm initial, final = 1.05924 3.36719e-11 Force max component initial, final = 1.02635 1.92554e-11 Final line search alpha, max atom move = 1 1.92554e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4 | 1.4 | 1.4 | 0.0 | 67.85 Neigh | 0.39956 | 0.39956 | 0.39956 | 0.0 | 19.37 Comm | 0.073626 | 0.073626 | 0.073626 | 0.0 | 3.57 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.04 Other | | 0.1891 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 160 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 : 1458638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458638 -127.81327 -127.81327 -154.2229 27.879926 -31.302143 -459.2465 -127.81327 0 1458700 -127.81878 -127.81878 -8.4984734 -21.557642 -0.9676545 -2.9701241 -127.81878 0 1458800 -127.819 -127.819 -0.14283327 2.6564486 0.55498031 -3.6399287 -127.819 0 1458900 -127.81902 -127.81902 0.24462282 0.10299793 0.37700039 0.25387014 -127.81902 0 1459000 -127.81902 -127.81902 0.069713767 0.094187476 0.099261001 0.015692824 -127.81902 0 1459100 -127.81902 -127.81902 -0.056604911 -0.061045825 0.081714337 -0.19048324 -127.81902 0 1459200 -127.81902 -127.81902 0.031646205 -0.00081348439 0.068858812 0.026893289 -127.81902 0 1459300 -127.81902 -127.81902 0.051783181 0.053846963 0.055633553 0.045869027 -127.81902 0 1459400 -127.81902 -127.81902 -0.03398421 -0.028471572 -0.026733272 -0.046747787 -127.81902 0 1459500 -127.81902 -127.81902 -0.00084969151 -0.00024856589 -0.0038502607 0.0015497521 -127.81902 0 1459600 -127.81902 -127.81902 6.0236278e-05 1.2040029e-05 2.0057196e-05 0.00014861161 -127.81902 0 1459700 -127.81902 -127.81902 3.5919705e-05 3.91785e-05 3.7609551e-05 3.0971064e-05 -127.81902 0 1459788 -127.81902 -127.81902 -1.8638964e-07 -3.4074384e-07 -1.8196671e-07 -3.6458367e-08 -127.81902 0 Loop time of 2.53488 on 1 procs for 1150 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 = -127.813272508 -127.819015794 -127.819015794 Force two-norm initial, final = 0.975263 7.98403e-10 Force max component initial, final = 0.944949 7.00744e-10 Final line search alpha, max atom move = 1 7.00744e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0348 | 2.0348 | 2.0348 | 0.0 | 80.27 Neigh | 0.18095 | 0.18095 | 0.18095 | 0.0 | 7.14 Comm | 0.095386 | 0.095386 | 0.095386 | 0.0 | 3.76 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.05 Other | | 0.2223 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51943 ave 51943 max 51943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51943 Ave neighs/atom = 447.784 Neighbor list builds = 152 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459788 -127.86974 -127.86974 -124.12555 12.57656 -22.709811 -362.24341 -127.86974 0 1459800 -127.87254 -127.87254 3.3398506 21.366635 -0.8649734 -10.48211 -127.87254 0 1459900 -127.87319 -127.87319 -2.8536108 -0.164568 -4.9357628 -3.4605017 -127.87319 0 1460000 -127.87324 -127.87324 -0.2577026 -0.46045774 -0.75062763 0.43797756 -127.87324 0 1460100 -127.87324 -127.87324 0.31918777 0.64937723 -0.43561293 0.74379901 -127.87324 0 1460200 -127.87324 -127.87324 -0.053704542 -0.11308307 0.059032651 -0.10706321 -127.87324 0 1460300 -127.87324 -127.87324 -0.011180367 -0.0043428691 -0.025251403 -0.0039468282 -127.87324 0 1460400 -127.87324 -127.87324 -0.0077388579 -0.016675004 -0.0033952711 -0.0031462989 -127.87324 0 1460500 -127.87324 -127.87324 -0.00048911124 -0.0031350641 -0.00081956149 0.0024872918 -127.87324 0 1460600 -127.87324 -127.87324 -1.5264693e-05 -2.1377011e-05 -1.9240324e-05 -5.1767432e-06 -127.87324 0 1460676 -127.87324 -127.87324 -1.7334893e-09 -5.8118626e-10 -6.4790607e-10 -3.9713755e-09 -127.87324 0 Loop time of 2.54073 on 1 procs for 888 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 = -127.869736815 -127.87323642 -127.87323642 Force two-norm initial, final = 0.767847 6.5086e-11 Force max component initial, final = 0.745063 1.42065e-11 Final line search alpha, max atom move = 1 1.42065e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9444 | 1.9444 | 1.9444 | 0.0 | 76.53 Neigh | 0.29892 | 0.29892 | 0.29892 | 0.0 | 11.77 Comm | 0.11883 | 0.11883 | 0.11883 | 0.0 | 4.68 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.04 Other | | 0.1774 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 128 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460676 -127.90014 -127.90014 -64.812248 -0.64144179 -5.7860977 -188.0092 -127.90014 0 1460700 -127.90096 -127.90096 6.2181056 1.8016149 3.8104137 13.042288 -127.90096 0 1460800 -127.90106 -127.90106 -0.59638745 -0.86963038 -0.2410703 -0.67846167 -127.90106 0 1460900 -127.90106 -127.90106 0.022873447 -0.085078842 0.089639941 0.064059241 -127.90106 0 1461000 -127.90106 -127.90106 0.04332886 0.088182743 0.16214049 -0.12033666 -127.90106 0 1461100 -127.90106 -127.90106 0.024885739 0.049633105 0.0079982474 0.017025865 -127.90106 0 1461190 -127.90106 -127.90106 0.00013646974 2.2069013e-05 0.00034264304 4.4697154e-05 -127.90106 0 Loop time of 0.878652 on 1 procs for 514 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 = -127.900135167 -127.901064801 -127.901064801 Force two-norm initial, final = 0.397988 1.39454e-06 Force max component initial, final = 0.386582 7.04444e-07 Final line search alpha, max atom move = 1 7.04444e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67267 | 0.67267 | 0.67267 | 0.0 | 76.56 Neigh | 0.084542 | 0.084542 | 0.084542 | 0.0 | 9.62 Comm | 0.039212 | 0.039212 | 0.039212 | 0.0 | 4.46 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.06 Other | | 0.08162 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51989 ave 51989 max 51989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51989 Ave neighs/atom = 448.181 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 : 1461190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461190 -127.89599 -127.89599 12.542539 -14.868286 16.252325 36.243579 -127.89599 0 1461200 -127.89601 -127.89601 12.123077 1.1166966 16.349734 18.9028 -127.89601 0 1461300 -127.89602 -127.89602 0.60579698 0.48700058 0.89416985 0.43622051 -127.89602 0 1461400 -127.89602 -127.89602 0.4326617 0.30941012 0.42312404 0.56545094 -127.89602 0 1461500 -127.89602 -127.89602 0.34313935 0.51160202 0.33473288 0.18308316 -127.89602 0 1461600 -127.89602 -127.89602 0.1182703 0.087577928 0.12916358 0.13806938 -127.89602 0 1461700 -127.89602 -127.89602 0.044280675 0.056400444 0.087945359 -0.011503778 -127.89602 0 1461800 -127.89602 -127.89602 0.033679112 0.039822383 0.064232664 -0.0030177113 -127.89602 0 1461900 -127.89602 -127.89602 -0.019498131 0.13418904 -0.13753453 -0.055148905 -127.89602 0 1462000 -127.89602 -127.89602 9.3888757e-05 0.0002250325 0.00015553709 -9.8903326e-05 -127.89602 0 1462100 -127.89602 -127.89602 1.8821583e-05 1.6333256e-05 6.7390277e-06 3.3392467e-05 -127.89602 0 1462200 -127.89602 -127.89602 -1.765744e-10 5.4262028e-09 8.8170612e-09 -1.4772987e-08 -127.89602 0 1462242 -127.89602 -127.89602 -4.8631082e-09 -1.9826874e-08 -3.5901167e-09 8.8276659e-09 -127.89602 0 Loop time of 1.62879 on 1 procs for 1052 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 = -127.895987175 -127.896020439 -127.896020439 Force two-norm initial, final = 0.0889887 5.11062e-11 Force max component initial, final = 0.0745125 4.07642e-11 Final line search alpha, max atom move = 1 4.07642e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3912 | 1.3912 | 1.3912 | 0.0 | 85.41 Neigh | 0.015588 | 0.015588 | 0.015588 | 0.0 | 0.96 Comm | 0.053407 | 0.053407 | 0.053407 | 0.0 | 3.28 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.06 Other | | 0.1674 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51938 ave 51938 max 51938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51938 Ave neighs/atom = 447.741 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 : 1462242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462242 -127.85849 -127.85849 86.291924 -36.499308 36.470404 258.90467 -127.85849 0 1462300 -127.86006 -127.86006 7.3121946 3.6597263 -8.7754696 27.052327 -127.86006 0 1462400 -127.86011 -127.86011 0.58021942 0.099669902 1.0906149 0.55037344 -127.86011 0 1462500 -127.86011 -127.86011 -0.048281362 -0.07604105 0.02675868 -0.095561717 -127.86011 0 1462600 -127.86012 -127.86012 0.03228372 0.011751889 -0.0040503618 0.089149631 -127.86012 0 1462700 -127.86012 -127.86012 -0.023092558 -0.041327758 -0.013656133 -0.014293784 -127.86012 0 1462800 -127.86012 -127.86012 0.024614763 -0.0084280932 0.035182175 0.047090209 -127.86012 0 1462900 -127.86012 -127.86012 0.0048556929 0.011303315 0.0046072823 -0.0013435183 -127.86012 0 1463000 -127.86012 -127.86012 -0.00067617068 0.0055515322 0.00086831742 -0.0084483616 -127.86012 0 1463005 -127.86012 -127.86012 0.0015784774 0.0008753981 -0.0011816814 0.0050417155 -127.86012 0 Loop time of 1.68481 on 1 procs for 763 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 = -127.858489607 -127.860115179 -127.860115179 Force two-norm initial, final = 0.558241 1.34358e-05 Force max component initial, final = 0.532292 1.03649e-05 Final line search alpha, max atom move = 1 1.03649e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3556 | 1.3556 | 1.3556 | 0.0 | 80.46 Neigh | 0.094244 | 0.094244 | 0.094244 | 0.0 | 5.59 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 6.34 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.05 Other | | 0.1272 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1463005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463005 -127.79836 -127.79836 148.42163 -45.448941 51.618961 439.09488 -127.79836 0 1463100 -127.80265 -127.80265 -3.0667433 -6.2426083 -1.0409118 -1.9167097 -127.80265 0 1463200 -127.80269 -127.80269 -0.10536581 0.16908516 -0.4321424 -0.053040204 -127.80269 0 1463300 -127.80269 -127.80269 -0.31553046 -0.90125375 0.40482286 -0.45016049 -127.80269 0 1463400 -127.80269 -127.80269 -0.0018920143 -0.0015017291 -0.0003098907 -0.0038644232 -127.80269 0 1463500 -127.80269 -127.80269 -0.002845441 0.0021438505 -0.0072375219 -0.0034426515 -127.80269 0 1463533 -127.80269 -127.80269 0.0025718976 -0.003220531 0.010527399 0.00040882527 -127.80269 0 Loop time of 1.61912 on 1 procs for 528 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 = -127.798363018 -127.802691072 -127.802691072 Force two-norm initial, final = 0.939221 2.742e-05 Force max component initial, final = 0.902921 2.1653e-05 Final line search alpha, max atom move = 1 2.1653e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3301 | 1.3301 | 1.3301 | 0.0 | 82.15 Neigh | 0.13993 | 0.13993 | 0.13993 | 0.0 | 8.64 Comm | 0.045218 | 0.045218 | 0.045218 | 0.0 | 2.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.03 Other | | 0.1032 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463533 -127.7286 -127.7286 180.56252 -50.219969 59.195901 532.71163 -127.7286 0 1463600 -127.73461 -127.73461 -35.019417 -8.6434169 -10.2896 -86.125234 -127.73461 0 1463700 -127.73479 -127.73479 -0.31115107 -0.57712533 0.26601317 -0.62234105 -127.73479 0 1463800 -127.73479 -127.73479 -0.17832988 0.0044855168 -0.16416298 -0.37531218 -127.73479 0 1463900 -127.73479 -127.73479 -0.063089401 -0.18434476 -0.071887098 0.066963658 -127.73479 0 1464000 -127.73479 -127.73479 -0.054260484 -0.061515928 -0.0011182542 -0.10014727 -127.73479 0 1464100 -127.73479 -127.73479 -0.010938398 -0.0436574 0.021541415 -0.010699208 -127.73479 0 1464200 -127.73479 -127.73479 -0.022187109 -0.036265356 0.044439147 -0.074735118 -127.73479 0 1464300 -127.73479 -127.73479 -0.00011216674 -6.9953399e-05 -0.00017904719 -8.7499642e-05 -127.73479 0 1464400 -127.73479 -127.73479 -6.4436426e-07 -1.6742792e-06 -6.7232654e-07 4.1351301e-07 -127.73479 0 1464500 -127.73479 -127.73479 1.8168862e-09 2.9023995e-09 3.1791644e-09 -6.3090531e-10 -127.73479 0 1464521 -127.73479 -127.73479 -2.0715691e-09 1.6390948e-09 -4.491863e-09 -3.3619392e-09 -127.73479 0 Loop time of 2.60576 on 1 procs for 988 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 = -127.728599013 -127.73478902 -127.73478902 Force two-norm initial, final = 1.13781 1.24989e-11 Force max component initial, final = 1.09577 9.24257e-12 Final line search alpha, max atom move = 1 9.24257e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9962 | 1.9962 | 1.9962 | 0.0 | 76.61 Neigh | 0.24961 | 0.24961 | 0.24961 | 0.0 | 9.58 Comm | 0.07098 | 0.07098 | 0.07098 | 0.0 | 2.72 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.04 Other | | 0.2878 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51758 ave 51758 max 51758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51758 Ave neighs/atom = 446.19 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464521 -127.65883 -127.65883 182.54938 -60.890503 57.000123 551.53851 -127.65883 0 1464600 -127.66525 -127.66525 7.6707044 6.7282677 -1.2484867 17.532332 -127.66525 0 1464700 -127.6654 -127.6654 -0.53988757 -1.8108228 -2.4921361 2.6832961 -127.6654 0 1464800 -127.6654 -127.6654 -0.25968045 0.10747865 -0.11340192 -0.77311807 -127.6654 0 1464900 -127.6654 -127.6654 0.55592723 1.2241563 -0.20862294 0.65224835 -127.6654 0 1465000 -127.6654 -127.6654 0.027691224 0.055408172 0.047184688 -0.019519189 -127.6654 0 1465100 -127.6654 -127.6654 0.05073113 -0.0042993404 0.085224938 0.071267792 -127.6654 0 1465200 -127.6654 -127.6654 0.010779416 0.024245008 0.0038633688 0.0042298702 -127.6654 0 1465300 -127.6654 -127.6654 0.00021114243 -0.0098595523 0.010577363 -8.4383069e-05 -127.6654 0 1465400 -127.6654 -127.6654 0.00035634685 0.0031820364 0.00060712844 -0.0027201243 -127.6654 0 1465500 -127.6654 -127.6654 6.8768092e-07 -8.7820909e-06 7.8829275e-06 2.9622061e-06 -127.6654 0 1465600 -127.6654 -127.6654 -5.3977919e-07 -1.0706265e-06 -1.6978377e-07 -3.7892725e-07 -127.6654 0 1465700 -127.6654 -127.6654 1.1850811e-10 -1.3768547e-10 -6.1561904e-10 1.1088288e-09 -127.6654 0 1465800 -127.6654 -127.6654 -8.1640821e-11 -1.9125069e-09 -1.2253897e-09 2.8929742e-09 -127.6654 0 1465854 -127.6654 -127.6654 1.302982e-10 -7.8598334e-11 1.0274302e-10 3.6674991e-10 -127.6654 0 Loop time of 3.3845 on 1 procs for 1333 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 = -127.658831995 -127.66540033 -127.66540033 Force two-norm initial, final = 1.17915 1.07488e-12 Force max component initial, final = 1.13495 7.54648e-13 Final line search alpha, max atom move = 1 7.54648e-13 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7463 | 2.7463 | 2.7463 | 0.0 | 81.14 Neigh | 0.12793 | 0.12793 | 0.12793 | 0.0 | 3.78 Comm | 0.18356 | 0.18356 | 0.18356 | 0.0 | 5.42 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.01 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.04 Other | | 0.325 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51758 ave 51758 max 51758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51758 Ave neighs/atom = 446.19 Neighbor list builds = 127 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 : 1465854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465854 -127.59458 -127.59458 176.6689 -54.613411 52.255668 532.36444 -127.59458 0 1465900 -127.60021 -127.60021 11.315794 20.504552 2.7711054 10.671723 -127.60021 0 1466000 -127.6005 -127.6005 1.0861816 2.9914736 -0.69265596 0.95972722 -127.6005 0 1466100 -127.6005 -127.6005 -0.053963851 -0.086354311 -0.017299201 -0.058238042 -127.6005 0 1466200 -127.6005 -127.6005 -0.038875953 -0.0061866824 -0.063409133 -0.047032045 -127.6005 0 1466300 -127.6005 -127.6005 -0.00018885216 -0.00058629883 6.1013068e-05 -4.1270709e-05 -127.6005 0 1466400 -127.6005 -127.6005 -4.9113843e-05 -4.3976447e-05 -5.4216621e-05 -4.9148463e-05 -127.6005 0 1466500 -127.6005 -127.6005 -2.6594126e-07 -2.5230932e-07 -3.4201959e-07 -2.0349486e-07 -127.6005 0 1466600 -127.6005 -127.6005 -5.4927497e-08 -1.3549125e-08 -2.6648943e-08 -1.2458442e-07 -127.6005 0 1466656 -127.6005 -127.6005 -8.1286388e-09 -1.0528573e-07 5.0635575e-08 3.0264241e-08 -127.6005 0 Loop time of 2.56252 on 1 procs for 802 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 = -127.594576843 -127.600499842 -127.600499842 Force two-norm initial, final = 1.13576 2.48978e-10 Force max component initial, final = 1.09594 2.16852e-10 Final line search alpha, max atom move = 1 2.16852e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1355 | 2.1355 | 2.1355 | 0.0 | 83.34 Neigh | 0.12965 | 0.12965 | 0.12965 | 0.0 | 5.06 Comm | 0.08591 | 0.08591 | 0.08591 | 0.0 | 3.35 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.04 Other | | 0.2103 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51814 ave 51814 max 51814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51814 Ave neighs/atom = 446.672 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 : 1466656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466656 -127.53866 -127.53866 154.3263 -51.569533 45.146955 469.40147 -127.53866 0 1466700 -127.54307 -127.54307 -60.906875 -41.974193 -47.094096 -93.652337 -127.54307 0 1466800 -127.5433 -127.5433 1.4998499 1.2248013 1.2793417 1.9954069 -127.5433 0 1466900 -127.54332 -127.54332 -2.4743661 -1.6362364 -2.127369 -3.6594928 -127.54332 0 1467000 -127.54332 -127.54332 0.039613084 -0.013711604 0.11366386 0.018886997 -127.54332 0 1467100 -127.54332 -127.54332 0.071556856 0.043825547 0.085491313 0.085353708 -127.54332 0 1467200 -127.54332 -127.54332 -0.0053246454 -0.0054666995 -0.0049205044 -0.0055867322 -127.54332 0 1467300 -127.54332 -127.54332 -0.0013353089 -0.0012021001 -0.0013724149 -0.0014314116 -127.54332 0 1467400 -127.54332 -127.54332 -1.0464783e-07 2.506383e-05 -2.8420791e-05 3.0430181e-06 -127.54332 0 1467500 -127.54332 -127.54332 -8.3237409e-09 -7.3629716e-09 -2.5400204e-08 7.7919527e-09 -127.54332 0 1467600 -127.54332 -127.54332 -2.3445128e-09 -7.002251e-10 -6.2572246e-09 -7.6088713e-11 -127.54332 0 1467619 -127.54332 -127.54332 5.2718658e-09 -3.3572031e-09 1.6144633e-08 3.0281675e-09 -127.54332 0 Loop time of 2.14041 on 1 procs for 963 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 = -127.53866241 -127.543323587 -127.543323587 Force two-norm initial, final = 1.00228 3.616e-11 Force max component initial, final = 0.966714 3.326e-11 Final line search alpha, max atom move = 1 3.326e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6843 | 1.6843 | 1.6843 | 0.0 | 78.69 Neigh | 0.20077 | 0.20077 | 0.20077 | 0.0 | 9.38 Comm | 0.056015 | 0.056015 | 0.056015 | 0.0 | 2.62 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.04 Other | | 0.1982 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51745 ave 51745 max 51745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51745 Ave neighs/atom = 446.078 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 : 1467619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467619 -127.49214 -127.49214 129.65209 -43.763992 36.796178 395.92408 -127.49214 0 1467700 -127.4954 -127.4954 7.4559086 6.3430241 0.07566993 15.949032 -127.4954 0 1467800 -127.49547 -127.49547 -0.012948082 -0.030055982 -0.19747239 0.18868413 -127.49547 0 1467900 -127.49547 -127.49547 -0.083311587 -0.13097843 -0.013107707 -0.10584862 -127.49547 0 1468000 -127.49547 -127.49547 0.075763599 0.019002088 -0.012735054 0.22102376 -127.49547 0 1468100 -127.49547 -127.49547 -0.047658277 -0.029290662 -0.017920118 -0.09576405 -127.49547 0 1468200 -127.49547 -127.49547 -0.0044790887 -0.0075694721 -0.0043785413 -0.0014892527 -127.49547 0 1468300 -127.49547 -127.49547 -0.00063802318 -0.00031548646 -0.0013839862 -0.00021459685 -127.49547 0 1468400 -127.49547 -127.49547 1.5474914e-06 4.5686768e-06 1.1243476e-06 -1.0505502e-06 -127.49547 0 1468500 -127.49547 -127.49547 -2.2038286e-10 3.2802339e-09 -2.1098608e-09 -1.8315216e-09 -127.49547 0 1468508 -127.49547 -127.49547 -3.0468392e-09 -1.6373619e-09 -3.9947542e-09 -3.5084017e-09 -127.49547 0 Loop time of 1.93691 on 1 procs for 889 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 = -127.492141788 -127.495466567 -127.495466567 Force two-norm initial, final = 0.845051 1.24351e-11 Force max component initial, final = 0.815689 8.23239e-12 Final line search alpha, max atom move = 1 8.23239e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6091 | 1.6091 | 1.6091 | 0.0 | 83.08 Neigh | 0.09302 | 0.09302 | 0.09302 | 0.0 | 4.80 Comm | 0.069273 | 0.069273 | 0.069273 | 0.0 | 3.58 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.05 Other | | 0.1643 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51697 ave 51697 max 51697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51697 Ave neighs/atom = 445.664 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 : 1468508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468508 -127.45545 -127.45545 102.45003 -35.357834 28.918027 313.78991 -127.45545 0 1468600 -127.45754 -127.45754 -4.3388457 -6.2875301 -1.3313898 -5.3976173 -127.45754 0 1468700 -127.45757 -127.45757 -0.18721103 -0.097614058 0.031438802 -0.49545784 -127.45757 0 1468800 -127.45757 -127.45757 0.13856822 0.017482873 0.36111943 0.037102367 -127.45757 0 1468900 -127.45757 -127.45757 -0.080612226 -0.21338447 -0.0079693708 -0.020482834 -127.45757 0 1469000 -127.45757 -127.45757 0.013928083 0.02673141 0.009021899 0.0060309414 -127.45757 0 1469100 -127.45757 -127.45757 -0.001256634 -0.0016116117 -0.00065790528 -0.0015003848 -127.45757 0 1469200 -127.45757 -127.45757 0.00010859668 0.00011703456 3.1410028e-05 0.00017734545 -127.45757 0 1469284 -127.45757 -127.45757 -9.7833094e-09 -1.2068475e-08 -8.7245326e-09 -8.5569206e-09 -127.45757 0 Loop time of 2.20916 on 1 procs for 776 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 = -127.455454854 -127.45756705 -127.45756705 Force two-norm initial, final = 0.669831 4.39976e-11 Force max component initial, final = 0.64668 2.48789e-11 Final line search alpha, max atom move = 1 2.48789e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6985 | 1.6985 | 1.6985 | 0.0 | 76.89 Neigh | 0.15443 | 0.15443 | 0.15443 | 0.0 | 6.99 Comm | 0.073374 | 0.073374 | 0.073374 | 0.0 | 3.32 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.016494 | 0.016494 | 0.016494 | 0.0 | 0.75 Other | | 0.2661 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 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 : 1469284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469284 -127.42864 -127.42864 74.287116 -29.050389 20.670716 231.24102 -127.42864 0 1469300 -127.4296 -127.4296 16.637176 9.1034092 -36.529985 77.338103 -127.4296 0 1469400 -127.42978 -127.42978 -2.0626787 -3.4620933 2.5961038 -5.3220466 -127.42978 0 1469500 -127.42979 -127.42979 0.41029767 0.72235506 0.17311022 0.33542774 -127.42979 0 1469600 -127.42979 -127.42979 -0.30433222 0.20470085 -0.47774997 -0.63994755 -127.42979 0 1469700 -127.42979 -127.42979 0.03401539 0.015369452 -0.038920067 0.12559678 -127.42979 0 1469800 -127.42979 -127.42979 0.010617133 -0.0018975235 0.017916751 0.015832172 -127.42979 0 1469900 -127.42979 -127.42979 0.00020959035 0.00033527448 0.00021754965 7.594691e-05 -127.42979 0 1470000 -127.42979 -127.42979 3.2479498e-06 1.89248e-05 1.9111741e-05 -2.8292692e-05 -127.42979 0 1470100 -127.42979 -127.42979 -1.5066981e-08 -3.8466906e-08 1.7290405e-09 -8.463078e-09 -127.42979 0 1470200 -127.42979 -127.42979 -1.7490335e-08 -3.2153096e-08 -3.3032866e-08 1.2714956e-08 -127.42979 0 1470300 -127.42979 -127.42979 7.1371911e-09 1.4983663e-08 -2.5462298e-09 8.9741404e-09 -127.42979 0 1470304 -127.42979 -127.42979 1.3245989e-09 -6.8154102e-10 6.9738593e-10 3.9579518e-09 -127.42979 0 Loop time of 2.97031 on 1 procs for 1020 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 = -127.428640722 -127.42978569 -127.42978569 Force two-norm initial, final = 0.494017 8.6531e-12 Force max component initial, final = 0.476682 8.15889e-12 Final line search alpha, max atom move = 1 8.15889e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3036 | 2.3036 | 2.3036 | 0.0 | 77.56 Neigh | 0.2334 | 0.2334 | 0.2334 | 0.0 | 7.86 Comm | 0.096903 | 0.096903 | 0.096903 | 0.0 | 3.26 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.04 Other | | 0.335 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 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 : 1470304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470304 -127.41168 -127.41168 47.882204 -17.583301 13.973737 147.25618 -127.41168 0 1470400 -127.41214 -127.41214 -1.9177905 -1.9693822 -1.1990484 -2.5849408 -127.41214 0 1470500 -127.41215 -127.41215 0.51305201 0.85388156 0.91745253 -0.23217807 -127.41215 0 1470600 -127.41215 -127.41215 -0.1857469 -1.2601078 0.51101289 0.1918542 -127.41215 0 1470700 -127.41215 -127.41215 0.38744344 0.60046809 0.64405907 -0.082196848 -127.41215 0 1470800 -127.41215 -127.41215 0.064482423 0.17511595 -0.027267502 0.045598826 -127.41215 0 1470900 -127.41215 -127.41215 0.066920921 0.1333278 0.09920982 -0.031774858 -127.41215 0 1471000 -127.41215 -127.41215 0.090455967 0.13902386 0.066939223 0.065404819 -127.41215 0 1471100 -127.41215 -127.41215 0.00077412863 -5.0967464e-05 -4.6128068e-05 0.0024194814 -127.41215 0 1471200 -127.41215 -127.41215 3.373812e-05 4.7787629e-05 1.8966415e-05 3.4460315e-05 -127.41215 0 1471300 -127.41215 -127.41215 1.1238533e-05 1.3107239e-05 1.1415772e-05 9.1925885e-06 -127.41215 0 1471400 -127.41215 -127.41215 5.9918685e-10 1.7124801e-08 1.5745012e-08 -3.1072253e-08 -127.41215 0 1471500 -127.41215 -127.41215 -6.4453267e-10 -1.2597655e-09 -7.1930662e-10 4.5474122e-11 -127.41215 0 1471517 -127.41215 -127.41215 6.4032281e-10 1.5302894e-09 4.2317246e-09 -3.8410456e-09 -127.41215 0 Loop time of 2.73431 on 1 procs for 1213 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 = -127.411680715 -127.412149387 -127.412149387 Force two-norm initial, final = 0.314432 1.22455e-11 Force max component initial, final = 0.303613 8.72597e-12 Final line search alpha, max atom move = 1 8.72597e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2057 | 2.2057 | 2.2057 | 0.0 | 80.67 Neigh | 0.14776 | 0.14776 | 0.14776 | 0.0 | 5.40 Comm | 0.082035 | 0.082035 | 0.082035 | 0.0 | 3.00 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.05 Other | | 0.2973 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 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 : 1471517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471517 -127.40443 -127.40443 22.13322 -4.1634134 6.8298458 63.733228 -127.40443 0 1471600 -127.40452 -127.40452 0.060480428 -2.1322393 1.4736102 0.84007037 -127.40452 0 1471700 -127.40452 -127.40452 -0.058858212 -0.021847087 -0.084290471 -0.070437078 -127.40452 0 1471800 -127.40452 -127.40452 -0.18673142 -0.20136413 -0.37709231 0.018262174 -127.40452 0 1471900 -127.40452 -127.40452 -0.012098523 0.012224791 -0.032426589 -0.01609377 -127.40452 0 1472000 -127.40452 -127.40452 7.5588856e-05 6.1924421e-05 9.4446675e-05 7.0395473e-05 -127.40452 0 1472100 -127.40452 -127.40452 -1.2782415e-06 -3.589492e-06 -7.0774192e-07 4.6250946e-07 -127.40452 0 1472170 -127.40452 -127.40452 2.1452518e-07 2.7183551e-07 1.8973698e-07 1.8200305e-07 -127.40452 0 Loop time of 1.22639 on 1 procs for 653 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 = -127.404431317 -127.404520577 -127.404520577 Force two-norm initial, final = 0.1356 7.81331e-10 Force max component initial, final = 0.131422 5.60575e-10 Final line search alpha, max atom move = 1 5.60575e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0237 | 1.0237 | 1.0237 | 0.0 | 83.47 Neigh | 0.037392 | 0.037392 | 0.037392 | 0.0 | 3.05 Comm | 0.037375 | 0.037375 | 0.037375 | 0.0 | 3.05 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.1271 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51699 ave 51699 max 51699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51699 Ave neighs/atom = 445.681 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 : 1472170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472170 -127.40688 -127.40688 -7.4809277 0.37980285 -2.1458767 -20.676709 -127.40688 0 1472200 -127.40688 -127.40688 0.6664094 0.76467296 -0.31176007 1.5463153 -127.40688 0 1472300 -127.40689 -127.40689 0.044351608 -0.13131268 0.24414193 0.020225571 -127.40689 0 1472400 -127.40689 -127.40689 0.00531668 -0.0011623698 -0.011375159 0.028487569 -127.40689 0 1472500 -127.40689 -127.40689 0.0069789389 0.033436058 -0.019380138 0.0068808966 -127.40689 0 1472600 -127.40689 -127.40689 0.00025700501 0.00030075457 8.8179291e-06 0.00046144252 -127.40689 0 1472663 -127.40689 -127.40689 -0.00027141324 -0.00037311971 -0.00027435679 -0.00016676323 -127.40689 0 Loop time of 1.13334 on 1 procs for 493 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 = -127.406876773 -127.406885164 -127.406885164 Force two-norm initial, final = 0.0437246 1.02008e-06 Force max component initial, final = 0.0426391 7.69426e-07 Final line search alpha, max atom move = 1 7.69426e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94589 | 0.94589 | 0.94589 | 0.0 | 83.46 Neigh | 0.011366 | 0.011366 | 0.011366 | 0.0 | 1.00 Comm | 0.054223 | 0.054223 | 0.054223 | 0.0 | 4.78 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.04 Other | | 0.1212 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51699 ave 51699 max 51699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51699 Ave neighs/atom = 445.681 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 : 1472663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472663 -127.41902 -127.41902 -30.375647 13.836011 -8.5019262 -96.461025 -127.41902 0 1472700 -127.41922 -127.41922 -1.1850631 -1.3997464 -1.1069911 -1.0484518 -127.41922 0 1472800 -127.41923 -127.41923 -0.6900686 -0.50262928 0.85669501 -2.4242715 -127.41923 0 1472900 -127.41923 -127.41923 -0.43469101 0.45681183 -2.083348 0.32246311 -127.41923 0 1473000 -127.41923 -127.41923 -0.1575783 -0.64816487 0.15776504 0.01766493 -127.41923 0 1473100 -127.41923 -127.41923 0.0035416252 0.05598014 0.029428557 -0.074783822 -127.41923 0 1473200 -127.41923 -127.41923 -0.00041785481 -0.0037635308 -0.0024482641 0.0049582305 -127.41923 0 1473300 -127.41923 -127.41923 0.00033339672 7.1661663e-05 -0.00084059201 0.0017691205 -127.41923 0 1473400 -127.41923 -127.41923 4.5283358e-05 4.4680645e-05 3.7464154e-05 5.3705275e-05 -127.41923 0 1473500 -127.41923 -127.41923 1.10547e-07 6.5798587e-07 -1.0548427e-07 -2.2086058e-07 -127.41923 0 1473600 -127.41923 -127.41923 1.2145787e-07 1.1263521e-07 1.2289772e-07 1.2884068e-07 -127.41923 0 1473700 -127.41923 -127.41923 -2.4524757e-09 -4.3222326e-09 -2.4369209e-09 -5.9827363e-10 -127.41923 0 1473734 -127.41923 -127.41923 1.8204837e-10 -4.1509982e-10 -1.1536317e-09 2.1148766e-09 -127.41923 0 Loop time of 2.6912 on 1 procs for 1071 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 = -127.419018124 -127.41923461 -127.41923461 Force two-norm initial, final = 0.206602 5.48401e-12 Force max component initial, final = 0.198916 4.36119e-12 Final line search alpha, max atom move = 1 4.36119e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.251 | 2.251 | 2.251 | 0.0 | 83.64 Neigh | 0.10865 | 0.10865 | 0.10865 | 0.0 | 4.04 Comm | 0.089833 | 0.089833 | 0.089833 | 0.0 | 3.34 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.04 Other | | 0.2403 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 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 : 1473734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473734 -127.44092 -127.44092 -57.104772 21.092319 -16.987975 -175.41866 -127.44092 0 1473800 -127.44162 -127.44162 1.6152243 3.126353 -0.20830665 1.9276266 -127.44162 0 1473900 -127.44164 -127.44164 1.0511539 3.1777399 0.56544192 -0.58972014 -127.44164 0 1474000 -127.44164 -127.44164 0.065289741 -0.019634878 0.059576683 0.15592742 -127.44164 0 1474100 -127.44164 -127.44164 0.0010757867 -0.00022103739 0.0015631228 0.0018852746 -127.44164 0 1474200 -127.44164 -127.44164 -0.0023855369 0.013129802 -0.013324339 -0.0069620735 -127.44164 0 1474300 -127.44164 -127.44164 0.0086424184 0.0023434482 0.0053638174 0.018219989 -127.44164 0 1474400 -127.44164 -127.44164 0.00014388026 -0.0014778082 -0.00094730697 0.0028567559 -127.44164 0 1474500 -127.44164 -127.44164 0.0010944221 0.0008995806 0.00085271451 0.0015309713 -127.44164 0 1474600 -127.44164 -127.44164 -3.3973366e-07 -3.629546e-07 -1.1912172e-07 -5.3712466e-07 -127.44164 0 1474645 -127.44164 -127.44164 1.9141217e-09 1.0340273e-09 -1.4065154e-08 1.8773492e-08 -127.44164 0 Loop time of 1.74811 on 1 procs for 911 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 = -127.440923982 -127.441638433 -127.441638433 Force two-norm initial, final = 0.374667 5.41982e-11 Force max component initial, final = 0.361708 3.87104e-11 Final line search alpha, max atom move = 1 3.87104e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4171 | 1.4171 | 1.4171 | 0.0 | 81.06 Neigh | 0.094273 | 0.094273 | 0.094273 | 0.0 | 5.39 Comm | 0.076349 | 0.076349 | 0.076349 | 0.0 | 4.37 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.06 Other | | 0.1592 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51698 ave 51698 max 51698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51698 Ave neighs/atom = 445.672 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 : 1474645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474645 -127.47266 -127.47266 -81.023471 28.291414 -22.346429 -249.0154 -127.47266 0 1474700 -127.47407 -127.47407 1.0640632 6.9462662 -5.9444668 2.1903903 -127.47407 0 1474800 -127.47413 -127.47413 0.09206028 -0.037472265 0.22798005 0.085673054 -127.47413 0 1474900 -127.47413 -127.47413 0.064482105 -0.14243018 -0.30202677 0.63790326 -127.47413 0 1475000 -127.47413 -127.47413 0.08667092 0.10192689 0.090997111 0.067088754 -127.47413 0 1475100 -127.47414 -127.47414 0.0067326631 0.004245612 -0.072457862 0.088410239 -127.47414 0 1475200 -127.47414 -127.47414 -0.005584379 -0.006350596 -0.0039292058 -0.0064733351 -127.47414 0 1475300 -127.47414 -127.47414 -0.00021558433 -0.00013969072 -0.00013309374 -0.00037396853 -127.47414 0 1475400 -127.47414 -127.47414 7.7194504e-06 -0.00032418083 0.0001205572 0.00022678197 -127.47414 0 1475500 -127.47414 -127.47414 9.0362346e-10 9.2047077e-09 -4.4185746e-09 -2.0752626e-09 -127.47414 0 1475521 -127.47414 -127.47414 -3.4884524e-10 7.1045195e-10 5.5232535e-10 -2.309313e-09 -127.47414 0 Loop time of 2.32227 on 1 procs for 876 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 = -127.472656182 -127.474135061 -127.474135061 Force two-norm initial, final = 0.531225 9.43807e-12 Force max component initial, final = 0.513381 4.76101e-12 Final line search alpha, max atom move = 1 4.76101e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8701 | 1.8701 | 1.8701 | 0.0 | 80.53 Neigh | 0.1341 | 0.1341 | 0.1341 | 0.0 | 5.77 Comm | 0.087898 | 0.087898 | 0.087898 | 0.0 | 3.79 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.018059 | 0.018059 | 0.018059 | 0.0 | 0.78 Other | | 0.2119 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51734 ave 51734 max 51734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51734 Ave neighs/atom = 445.983 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 : 1475521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475521 -127.51427 -127.51427 -103.90877 33.42757 -28.923263 -316.23062 -127.51427 0 1475600 -127.51666 -127.51666 16.432877 7.6357815 -1.2377617 42.900611 -127.51666 0 1475700 -127.51672 -127.51672 0.51982171 -0.84418255 0.55235498 1.8512927 -127.51672 0 1475800 -127.51672 -127.51672 -0.67695505 -1.8289647 0.51754343 -0.71944385 -127.51672 0 1475900 -127.51672 -127.51672 0.0035827388 0.0028451104 0.005711493 0.002191613 -127.51672 0 1476000 -127.51672 -127.51672 0.0041893758 0.0039704369 0.016987768 -0.0083900773 -127.51672 0 1476100 -127.51672 -127.51672 0.00085127577 0.00087687137 0.00077740537 0.00089955056 -127.51672 0 1476200 -127.51672 -127.51672 0.0029743663 0.0030187954 0.0014568832 0.0044474202 -127.51672 0 1476300 -127.51672 -127.51672 -2.2245941e-05 -1.7287019e-05 -1.6730855e-05 -3.271995e-05 -127.51672 0 1476400 -127.51672 -127.51672 1.8942277e-08 1.8494484e-08 2.7866992e-08 1.0465356e-08 -127.51672 0 1476500 -127.51672 -127.51672 -2.4755001e-09 -2.3913067e-09 -3.205464e-10 -4.7146472e-09 -127.51672 0 1476591 -127.51672 -127.51672 -1.3098723e-10 -4.5166156e-10 -2.0690835e-10 2.6560823e-10 -127.51672 0 Loop time of 2.9085 on 1 procs for 1070 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.51427021 -127.516724608 -127.516724608 Force two-norm initial, final = 0.674432 2.32216e-12 Force max component initial, final = 0.651807 9.30651e-13 Final line search alpha, max atom move = 1 9.30651e-13 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3958 | 2.3958 | 2.3958 | 0.0 | 82.37 Neigh | 0.12184 | 0.12184 | 0.12184 | 0.0 | 4.19 Comm | 0.11576 | 0.11576 | 0.11576 | 0.0 | 3.98 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.04 Other | | 0.2737 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51798 ave 51798 max 51798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51798 Ave neighs/atom = 446.534 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 : 1476591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476591 -127.56549 -127.56549 -123.4633 41.3403 -34.490571 -377.23962 -127.56549 0 1476600 -127.56819 -127.56819 103.84603 -65.974651 219.02972 158.48302 -127.56819 0 1476700 -127.56904 -127.56904 -1.7232165 0.2706051 -3.1910036 -2.2492509 -127.56904 0 1476800 -127.56908 -127.56908 0.11014864 0.23141647 -0.669869 0.76889845 -127.56908 0 1476900 -127.56908 -127.56908 0.17289285 0.052861408 0.17955714 0.28626 -127.56908 0 1477000 -127.56908 -127.56908 -0.18814846 -0.9733359 0.42841437 -0.019523844 -127.56908 0 1477100 -127.56908 -127.56908 0.16578282 0.13670628 0.21648409 0.14415808 -127.56908 0 1477200 -127.56908 -127.56908 -0.030514009 -0.087404599 0.0075447748 -0.011682204 -127.56908 0 1477300 -127.56908 -127.56908 0.0089696247 0.068275609 0.035104613 -0.076471349 -127.56908 0 1477400 -127.56908 -127.56908 -0.00036968985 0.0044044494 -0.0069343172 0.0014207982 -127.56908 0 1477500 -127.56908 -127.56908 1.6467951e-05 2.1927581e-05 3.9020853e-06 2.3574187e-05 -127.56908 0 1477600 -127.56908 -127.56908 -1.0765629e-09 -4.3016338e-09 6.6413786e-10 4.0780716e-10 -127.56908 0 1477700 -127.56908 -127.56908 9.8343892e-10 3.1022466e-09 -8.9327088e-10 7.41341e-10 -127.56908 0 1477717 -127.56908 -127.56908 -1.3186525e-10 -7.3808348e-11 -9.1861809e-11 -2.2992558e-10 -127.56908 0 Loop time of 3.50605 on 1 procs for 1126 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 = -127.565486645 -127.569081722 -127.569081722 Force two-norm initial, final = 0.805059 1.10328e-12 Force max component initial, final = 0.777334 4.73789e-13 Final line search alpha, max atom move = 1 4.73789e-13 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8191 | 2.8191 | 2.8191 | 0.0 | 80.41 Neigh | 0.2223 | 0.2223 | 0.2223 | 0.0 | 6.34 Comm | 0.10125 | 0.10125 | 0.10125 | 0.0 | 2.89 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.01 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.03 Other | | 0.3619 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 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 : 1477717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477717 -127.6254 -127.6254 -140.28447 45.82406 -39.231586 -427.44588 -127.6254 0 1477800 -127.63002 -127.63002 2.1727949 1.24662 4.5311737 0.74059114 -127.63002 0 1477900 -127.63012 -127.63012 -1.0021444 -1.6642995 -0.50154654 -0.8405872 -127.63012 0 1478000 -127.63012 -127.63012 0.09743235 0.39369956 -0.37010425 0.26870174 -127.63012 0 1478100 -127.63012 -127.63012 -0.21265218 -0.13810153 0.13684384 -0.63669885 -127.63012 0 1478200 -127.63012 -127.63012 -0.075238903 -0.12822342 -0.10622023 0.0087269415 -127.63012 0 1478300 -127.63012 -127.63012 -0.080780708 -0.00248 -0.20872775 -0.031134369 -127.63012 0 1478400 -127.63012 -127.63012 -0.093794025 -0.11986185 -0.08605299 -0.075467236 -127.63012 0 1478500 -127.63012 -127.63012 0.0039207752 0.0047418905 -0.0013925108 0.008412946 -127.63012 0 1478556 -127.63012 -127.63012 -0.00093243941 0.00056040175 -0.0061128357 0.0027551158 -127.63012 0 Loop time of 1.99586 on 1 procs for 839 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 = -127.625395566 -127.630122309 -127.630122309 Force two-norm initial, final = 0.912225 1.45644e-05 Force max component initial, final = 0.880486 1.25875e-05 Final line search alpha, max atom move = 1 1.25875e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4707 | 1.4707 | 1.4707 | 0.0 | 73.69 Neigh | 0.2632 | 0.2632 | 0.2632 | 0.0 | 13.19 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 5.36 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.04 Other | | 0.1539 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51823 ave 51823 max 51823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51823 Ave neighs/atom = 446.75 Neighbor list builds = 142 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478556 -127.69198 -127.69198 -155.00264 46.734726 -44.069641 -467.67301 -127.69198 0 1478600 -127.69732 -127.69732 -19.034175 -39.221793 -103.75139 85.87066 -127.69732 0 1478700 -127.69763 -127.69763 -1.3980986 -3.505236 -1.7262303 1.0371705 -127.69763 0 1478800 -127.69764 -127.69764 -0.5092193 -0.84962518 -1.1547693 0.47673661 -127.69764 0 1478900 -127.69764 -127.69764 -0.23550678 -0.29687736 -0.14454429 -0.2650987 -127.69764 0 1479000 -127.69764 -127.69764 -0.023797705 -0.01275298 -0.077884732 0.019244596 -127.69764 0 1479100 -127.69764 -127.69764 -0.0083112841 -0.0090509977 -0.0023984904 -0.013484364 -127.69764 0 1479150 -127.69764 -127.69764 -0.0050397483 0.014780422 -0.0062721359 -0.023627531 -127.69764 0 Loop time of 1.20918 on 1 procs for 594 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 = -127.691981703 -127.697639997 -127.697639997 Force two-norm initial, final = 0.997052 5.97994e-05 Force max component initial, final = 0.962981 4.86536e-05 Final line search alpha, max atom move = 1 4.86536e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90377 | 0.90377 | 0.90377 | 0.0 | 74.74 Neigh | 0.14532 | 0.14532 | 0.14532 | 0.0 | 12.02 Comm | 0.041494 | 0.041494 | 0.041494 | 0.0 | 3.43 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.1178 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51913 ave 51913 max 51913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51913 Ave neighs/atom = 447.526 Neighbor list builds = 143 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479150 -127.76137 -127.76137 -158.27223 44.929163 -49.415047 -470.33079 -127.76137 0 1479200 -127.76699 -127.76699 5.7592848 7.7787919 13.903853 -4.4047908 -127.76699 0 1479300 -127.76724 -127.76724 -1.7880281 -9.2293902 1.5909706 2.2743354 -127.76724 0 1479400 -127.76725 -127.76725 0.091357335 -0.15886736 0.16743386 0.2655055 -127.76725 0 1479500 -127.76725 -127.76725 0.013853094 0.018170098 -3.5348215e-05 0.023424532 -127.76725 0 1479600 -127.76725 -127.76725 0.0021790359 0.0098964549 0.029708081 -0.033067428 -127.76725 0 1479700 -127.76725 -127.76725 -0.032751828 -0.11108818 -0.052273797 0.065106496 -127.76725 0 1479800 -127.76725 -127.76725 -0.025598263 -0.0034322941 -0.0073474629 -0.066015031 -127.76725 0 1479900 -127.76725 -127.76725 0.011836615 -0.018427434 0.04596411 0.0079731672 -127.76725 0 1480000 -127.76725 -127.76725 0.00010560421 0.0002374045 0.00050431143 -0.0004249033 -127.76725 0 1480100 -127.76725 -127.76725 -0.00026603972 -0.00044028534 -5.8304187e-05 -0.00029952964 -127.76725 0 1480200 -127.76725 -127.76725 4.3381303e-06 4.0846045e-06 4.1137147e-06 4.8160718e-06 -127.76725 0 1480300 -127.76725 -127.76725 -1.0129719e-09 -2.4094731e-09 -2.9680188e-09 2.3385761e-09 -127.76725 0 1480400 -127.76725 -127.76725 3.6238882e-09 6.6123887e-09 6.4718288e-09 -2.2125527e-09 -127.76725 0 1480450 -127.76725 -127.76725 2.2099631e-09 1.9390518e-09 2.0260823e-09 2.6647551e-09 -127.76725 0 Loop time of 2.60283 on 1 procs for 1300 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 = -127.761372152 -127.767247161 -127.767247161 Force two-norm initial, final = 1.00375 8.22804e-12 Force max component initial, final = 0.968054 5.48503e-12 Final line search alpha, max atom move = 1 5.48503e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9785 | 1.9785 | 1.9785 | 0.0 | 76.01 Neigh | 0.22177 | 0.22177 | 0.22177 | 0.0 | 8.52 Comm | 0.09189 | 0.09189 | 0.09189 | 0.0 | 3.53 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.01 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.05 Other | | 0.309 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480450 -127.82664 -127.82664 -144.86526 42.124436 -48.467418 -428.2528 -127.82664 0 1480500 -127.83138 -127.83138 33.591456 19.783911 63.477074 17.513382 -127.83138 0 1480600 -127.83159 -127.83159 -2.2114951 6.9240314 -1.6466595 -11.911857 -127.83159 0 1480700 -127.83159 -127.83159 0.098544798 0.88108519 1.6214796 -2.2069304 -127.83159 0 1480800 -127.83159 -127.83159 -0.0058444089 -0.0092937761 -0.01710986 0.008870409 -127.83159 0 1480900 -127.83159 -127.83159 -0.0011520672 -0.001447265 -0.0010252005 -0.00098373604 -127.83159 0 1481000 -127.83159 -127.83159 2.9113548e-05 -8.5408744e-06 0.00019124085 -9.5359329e-05 -127.83159 0 1481100 -127.83159 -127.83159 4.6372003e-08 2.9545609e-07 2.5046049e-07 -4.0680057e-07 -127.83159 0 1481185 -127.83159 -127.83159 -8.0845419e-08 -2.4134136e-07 3.7690649e-08 -3.8885546e-08 -127.83159 0 Loop time of 1.51645 on 1 procs for 735 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 = -127.826639822 -127.831589223 -127.831589223 Force two-norm initial, final = 0.915319 5.54956e-10 Force max component initial, final = 0.881085 4.96279e-10 Final line search alpha, max atom move = 1 4.96279e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 70.26 Neigh | 0.22373 | 0.22373 | 0.22373 | 0.0 | 14.75 Comm | 0.064898 | 0.064898 | 0.064898 | 0.0 | 4.28 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.06 Other | | 0.1614 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51939 ave 51939 max 51939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51939 Ave neighs/atom = 447.75 Neighbor list builds = 122 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 : 1481185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481185 -127.87759 -127.87759 -110.01593 35.105782 -40.931294 -324.22227 -127.87759 0 1481200 -127.87989 -127.87989 -21.36818 -12.413222 -11.399224 -40.292093 -127.87989 0 1481300 -127.88042 -127.88042 2.0057639 -1.716707 10.803556 -3.0695567 -127.88042 0 1481400 -127.88043 -127.88043 0.9438264 -0.83266763 1.8330312 1.8311156 -127.88043 0 1481500 -127.88043 -127.88043 -0.11523777 -0.76943181 0.021578828 0.40213968 -127.88043 0 1481600 -127.88043 -127.88043 -0.12420536 -0.44913589 0.037567916 0.038951897 -127.88043 0 1481700 -127.88043 -127.88043 -0.07941488 -0.010663148 -0.058379857 -0.16920163 -127.88043 0 1481800 -127.88043 -127.88043 -0.14230844 0.018672569 -0.082898434 -0.36269946 -127.88043 0 1481900 -127.88043 -127.88043 0.00021895168 -0.0040344307 0.0032053358 0.00148595 -127.88043 0 1482000 -127.88043 -127.88043 -0.00050448842 -0.00021936807 -0.00096977907 -0.00032431811 -127.88043 0 1482100 -127.88043 -127.88043 -5.4151581e-06 3.6743883e-06 -6.5168338e-06 -1.3403029e-05 -127.88043 0 1482200 -127.88043 -127.88043 -3.5245503e-08 1.4255388e-08 -2.0832177e-07 8.8329877e-08 -127.88043 0 1482237 -127.88043 -127.88043 2.0347549e-07 3.0003831e-07 3.6099646e-08 2.742885e-07 -127.88043 0 Loop time of 3.24838 on 1 procs for 1052 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 = -127.877585982 -127.880432113 -127.880432113 Force two-norm initial, final = 0.694992 8.42777e-10 Force max component initial, final = 0.666809 6.16826e-10 Final line search alpha, max atom move = 1 6.16826e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5213 | 2.5213 | 2.5213 | 0.0 | 77.62 Neigh | 0.23747 | 0.23747 | 0.23747 | 0.0 | 7.31 Comm | 0.078039 | 0.078039 | 0.078039 | 0.0 | 2.40 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.04 Other | | 0.4102 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482237 -127.9022 -127.9022 -51.774927 23.764598 -25.92962 -153.15976 -127.9022 0 1482300 -127.90281 -127.90281 -8.6698497 -5.9842469 -16.492907 -3.5323947 -127.90281 0 1482400 -127.90282 -127.90282 -1.0832384 -1.1783031 -0.63695246 -1.4344597 -127.90282 0 1482500 -127.90282 -127.90282 0.079948018 0.27458792 -0.060310431 0.02556657 -127.90282 0 1482600 -127.90282 -127.90282 0.005393457 0.0061914543 0.0045573796 0.0054315371 -127.90282 0 1482700 -127.90282 -127.90282 0.00021386172 5.6346464e-05 0.00023250431 0.00035273438 -127.90282 0 1482722 -127.90282 -127.90282 6.3046767e-06 7.2793599e-05 -7.9940711e-05 2.6061143e-05 -127.90282 0 Loop time of 1.28846 on 1 procs for 485 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 = -127.902201584 -127.902818842 -127.902818842 Force two-norm initial, final = 0.332048 2.29509e-07 Force max component initial, final = 0.314912 1.64354e-07 Final line search alpha, max atom move = 1 1.64354e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95186 | 0.95186 | 0.95186 | 0.0 | 73.88 Neigh | 0.16418 | 0.16418 | 0.16418 | 0.0 | 12.74 Comm | 0.057687 | 0.057687 | 0.057687 | 0.0 | 4.48 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.04 Other | | 0.1141 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 1482722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482722 -127.89213 -127.89213 25.592878 9.5766096 -5.6525355 72.854561 -127.89213 0 1482800 -127.89226 -127.89226 0.36670619 0.72645689 1.9887894 -1.6151278 -127.89226 0 1482900 -127.89227 -127.89227 -0.13036475 -0.11863219 -0.13167301 -0.14078904 -127.89227 0 1483000 -127.89227 -127.89227 -0.10693662 -0.026322501 -0.16046625 -0.13402113 -127.89227 0 1483100 -127.89227 -127.89227 -0.052288477 -0.048889168 -0.043436379 -0.064539883 -127.89227 0 1483200 -127.89227 -127.89227 -0.0012912088 -0.00060969305 -0.0013074468 -0.0019564866 -127.89227 0 1483300 -127.89227 -127.89227 -5.6611631e-08 -3.8269632e-07 -8.0054637e-07 1.0134078e-06 -127.89227 0 1483400 -127.89227 -127.89227 -2.6660636e-08 -1.5433183e-08 -3.6873821e-08 -2.7674903e-08 -127.89227 0 1483500 -127.89227 -127.89227 5.4499794e-10 -7.0370838e-10 1.5081104e-09 8.3059177e-10 -127.89227 0 1483518 -127.89227 -127.89227 -1.2083977e-10 1.8738913e-09 -1.9891075e-09 -2.4730304e-10 -127.89227 0 Loop time of 1.8298 on 1 procs for 796 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 = -127.892134104 -127.892265723 -127.892265723 Force two-norm initial, final = 0.155816 6.2479e-12 Force max component initial, final = 0.149779 4.08958e-12 Final line search alpha, max atom move = 1 4.08958e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5357 | 1.5357 | 1.5357 | 0.0 | 83.93 Neigh | 0.042205 | 0.042205 | 0.042205 | 0.0 | 2.31 Comm | 0.046579 | 0.046579 | 0.046579 | 0.0 | 2.55 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.05 Other | | 0.2042 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1483518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483518 -127.84876 -127.84876 104.73532 -4.9686156 16.333159 302.84142 -127.84876 0 1483600 -127.85087 -127.85087 0.20971851 -2.0173758 0.58962934 2.056902 -127.85087 0 1483700 -127.85092 -127.85092 -0.2193124 -0.27886262 -0.17792586 -0.20114872 -127.85092 0 1483800 -127.85092 -127.85092 -0.024621992 0.060641397 -0.039630291 -0.094877082 -127.85092 0 1483900 -127.85092 -127.85092 -0.41191932 -0.13878738 -0.7528075 -0.3441631 -127.85092 0 1484000 -127.85092 -127.85092 0.00071308292 0.0082758538 -0.0038273415 -0.0023092636 -127.85092 0 1484100 -127.85092 -127.85092 1.5758783e-05 1.4354308e-05 1.1624367e-05 2.1297672e-05 -127.85092 0 1484200 -127.85092 -127.85092 1.4244543e-07 -2.5693016e-06 1.2486051e-06 1.7480329e-06 -127.85092 0 1484300 -127.85092 -127.85092 4.799627e-10 4.6557982e-09 -2.5299245e-09 -6.8598559e-10 -127.85092 0 1484330 -127.85092 -127.85092 -1.1991967e-09 -4.0729528e-09 -1.2323215e-09 1.7076842e-09 -127.85092 0 Loop time of 1.7355 on 1 procs for 812 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 = -127.848758937 -127.850921329 -127.850921329 Force two-norm initial, final = 0.641658 1.53287e-11 Force max component initial, final = 0.622634 8.37647e-12 Final line search alpha, max atom move = 1 8.37647e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4101 | 1.4101 | 1.4101 | 0.0 | 81.25 Neigh | 0.084842 | 0.084842 | 0.084842 | 0.0 | 4.89 Comm | 0.049272 | 0.049272 | 0.049272 | 0.0 | 2.84 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.01315 | 0.01315 | 0.01315 | 0.0 | 0.76 Other | | 0.1779 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 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 : 1484330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484330 -127.78295 -127.78295 162.82523 -25.729209 32.849061 481.35583 -127.78295 0 1484400 -127.78803 -127.78803 -6.1877256 -18.192313 -21.757063 21.386199 -127.78803 0 1484500 -127.78812 -127.78812 0.66224041 -0.91854841 4.0442282 -1.1389586 -127.78812 0 1484600 -127.78812 -127.78812 0.36909429 0.16157841 0.53279432 0.41291016 -127.78812 0 1484700 -127.78812 -127.78812 -0.098249736 -0.11592694 -0.098973955 -0.079848318 -127.78812 0 1484800 -127.78812 -127.78812 -0.055424008 0.011031325 -0.080395776 -0.096907574 -127.78812 0 1484900 -127.78812 -127.78812 -0.02473295 -0.06780274 0.0095134915 -0.015909602 -127.78812 0 1485000 -127.78812 -127.78812 -0.004599565 0.001397256 -0.010255708 -0.0049402431 -127.78812 0 1485100 -127.78812 -127.78812 -0.00042508682 0.00037380847 0.00060104993 -0.0022501189 -127.78812 0 1485200 -127.78812 -127.78812 -1.6393414e-08 -3.1545005e-07 1.6438544e-07 1.0188437e-07 -127.78812 0 1485280 -127.78812 -127.78812 -1.6450578e-09 2.8270458e-09 -5.5386524e-09 -2.2235667e-09 -127.78812 0 Loop time of 1.97981 on 1 procs for 950 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 = -127.782951064 -127.788119325 -127.788119325 Force two-norm initial, final = 1.02166 3.65801e-11 Force max component initial, final = 0.989876 1.13932e-11 Final line search alpha, max atom move = 1 1.13932e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6028 | 1.6028 | 1.6028 | 0.0 | 80.95 Neigh | 0.10204 | 0.10204 | 0.10204 | 0.0 | 5.15 Comm | 0.072194 | 0.072194 | 0.072194 | 0.0 | 3.65 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.05 Other | | 0.2016 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1485280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485280 -127.70786 -127.70786 194.93449 -34.535511 41.262757 578.07623 -127.70786 0 1485300 -127.71413 -127.71413 -116.72346 -229.30898 6.3971404 -127.25853 -127.71413 0 1485400 -127.71504 -127.71504 5.0930638 5.8550918 -0.056587948 9.4806876 -127.71504 0 1485500 -127.71507 -127.71507 0.3485248 -0.22584364 0.9040024 0.36741565 -127.71507 0 1485600 -127.71507 -127.71507 -0.22949699 -0.65505127 -0.14297605 0.10953635 -127.71507 0 1485700 -127.71507 -127.71507 -0.0073277474 -0.012374476 -0.015260087 0.0056513206 -127.71507 0 1485800 -127.71507 -127.71507 -0.00042139833 -0.001100925 0.0066860307 -0.0068493007 -127.71507 0 1485900 -127.71507 -127.71507 -6.7310377e-06 -5.4779812e-06 -1.0659473e-05 -4.0556592e-06 -127.71507 0 1485986 -127.71507 -127.71507 -3.9006989e-09 1.7006516e-09 -4.9470725e-09 -8.4556758e-09 -127.71507 0 Loop time of 1.44679 on 1 procs for 706 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 = -127.707860014 -127.715067642 -127.715067642 Force two-norm initial, final = 1.2275 3.01361e-10 Force max component initial, final = 1.18919 6.93544e-11 Final line search alpha, max atom move = 1 6.93544e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1592 | 1.1592 | 1.1592 | 0.0 | 80.12 Neigh | 0.12552 | 0.12552 | 0.12552 | 0.0 | 8.68 Comm | 0.05567 | 0.05567 | 0.05567 | 0.0 | 3.85 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.05 Other | | 0.1056 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51771 ave 51771 max 51771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51771 Ave neighs/atom = 446.302 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 : 1485986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485986 -127.63317 -127.63317 200.03262 -44.670572 43.696015 601.07241 -127.63317 0 1486000 -127.63936 -127.63936 45.133378 85.228254 19.314016 30.857863 -127.63936 0 1486100 -127.64078 -127.64078 -13.055315 -20.379246 -8.7181189 -10.068582 -127.64078 0 1486200 -127.64081 -127.64081 0.5758228 0.24179611 0.94832067 0.53735163 -127.64081 0 1486300 -127.64081 -127.64081 0.38530628 0.30389614 0.40831788 0.44370483 -127.64081 0 1486400 -127.64081 -127.64081 0.1421656 -0.12560975 0.40445127 0.14765527 -127.64081 0 1486500 -127.64081 -127.64081 0.049960053 0.027068342 0.040074805 0.082737012 -127.64081 0 1486600 -127.64081 -127.64081 0.0013772369 0.0039195488 -0.0054071009 0.0056192629 -127.64081 0 1486700 -127.64081 -127.64081 -0.0070618282 -0.0013149313 -0.0095504606 -0.010320093 -127.64081 0 1486718 -127.64081 -127.64081 0.0123438 0.01111695 0.011402662 0.014511788 -127.64081 0 Loop time of 1.65415 on 1 procs for 732 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 = -127.633165761 -127.640807612 -127.640807612 Force two-norm initial, final = 1.27749 4.44596e-05 Force max component initial, final = 1.23702 2.98639e-05 Final line search alpha, max atom move = 1 2.98639e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2557 | 1.2557 | 1.2557 | 0.0 | 75.91 Neigh | 0.1395 | 0.1395 | 0.1395 | 0.0 | 8.43 Comm | 0.053753 | 0.053753 | 0.053753 | 0.0 | 3.25 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.04 Other | | 0.2043 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 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 : 1486718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486718 -127.67799 -127.67799 -92.615115 -19.422283 18.390876 -276.81394 -127.67799 0 1486800 -127.67986 -127.67986 4.6741514 -12.690396 28.242318 -1.5294679 -127.67986 0 1486900 -127.67991 -127.67991 -0.16976666 -0.15085731 -0.23226121 -0.12618145 -127.67991 0 1487000 -127.67992 -127.67992 -0.027414164 0.10508858 -0.11638858 -0.070942497 -127.67992 0 1487100 -127.67992 -127.67992 0.045866149 0.082554905 0.0092819785 0.045761563 -127.67992 0 1487200 -127.67992 -127.67992 -0.030766174 -0.045095068 -0.026078233 -0.021125219 -127.67992 0 1487300 -127.67992 -127.67992 -0.0067959701 0.00081570126 -0.009424017 -0.011779595 -127.67992 0 1487400 -127.67992 -127.67992 -0.011538656 -0.0091084763 -0.012305841 -0.01320165 -127.67992 0 1487500 -127.67992 -127.67992 -0.0065133987 -0.012132698 0.0051616372 -0.012569135 -127.67992 0 1487600 -127.67992 -127.67992 -0.000152027 0.00095682711 -0.00017774593 -0.0012351622 -127.67992 0 1487700 -127.67992 -127.67992 2.7981215e-06 1.447543e-05 6.1929127e-06 -1.2273978e-05 -127.67992 0 1487800 -127.67992 -127.67992 -3.5012884e-07 3.9461383e-07 -9.1691048e-07 -5.2808987e-07 -127.67992 0 1487900 -127.67992 -127.67992 -2.1045173e-09 -1.805317e-09 -2.8208517e-09 -1.6873831e-09 -127.67992 0 1487904 -127.67992 -127.67992 -1.5411434e-09 1.802566e-09 -2.4081707e-09 -4.0178254e-09 -127.67992 0 Loop time of 3.10193 on 1 procs for 1186 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 = -127.677991671 -127.679915918 -127.679915918 Force two-norm initial, final = 0.587827 1.27044e-11 Force max component initial, final = 0.569944 8.27268e-12 Final line search alpha, max atom move = 1 8.27268e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5078 | 2.5078 | 2.5078 | 0.0 | 80.85 Neigh | 0.21826 | 0.21826 | 0.21826 | 0.0 | 7.04 Comm | 0.086375 | 0.086375 | 0.086375 | 0.0 | 2.78 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.04 Other | | 0.288 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487904 -127.60498 -127.60498 181.64701 -58.129048 50.224517 552.84555 -127.60498 0 1488000 -127.61144 -127.61144 -2.0833671 -3.4479767 1.1765604 -3.978685 -127.61144 0 1488100 -127.6115 -127.6115 -0.20413178 2.3858209 0.71120664 -3.7094228 -127.6115 0 1488200 -127.6115 -127.6115 0.24830315 0.25011529 0.07572795 0.41906622 -127.6115 0 1488300 -127.6115 -127.6115 -0.12533076 -0.20300551 -0.031458822 -0.14152794 -127.6115 0 1488400 -127.6115 -127.6115 -0.0067834378 -0.0095358614 0.00022451914 -0.011038971 -127.6115 0 1488500 -127.6115 -127.6115 -0.0002997374 -0.00017601159 -0.00026865462 -0.00045454599 -127.6115 0 1488600 -127.6115 -127.6115 -3.6560624e-06 -3.6666965e-06 1.186423e-06 -8.4879137e-06 -127.6115 0 1488700 -127.6115 -127.6115 -7.279183e-09 -1.7826828e-08 -1.6467855e-08 1.2457134e-08 -127.6115 0 1488800 -127.6115 -127.6115 6.2243695e-10 1.1899882e-09 6.9629748e-12 6.7035966e-10 -127.6115 0 1488849 -127.6115 -127.6115 -1.501837e-10 1.0823884e-10 -2.8856222e-11 -5.2993371e-10 -127.6115 0 Loop time of 2.11068 on 1 procs for 945 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 = -127.60497537 -127.61150327 -127.61150327 Force two-norm initial, final = 1.1798 1.77256e-12 Force max component initial, final = 1.13801 1.09079e-12 Final line search alpha, max atom move = 1 1.09079e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7126 | 1.7126 | 1.7126 | 0.0 | 81.14 Neigh | 0.10169 | 0.10169 | 0.10169 | 0.0 | 4.82 Comm | 0.066523 | 0.066523 | 0.066523 | 0.0 | 3.15 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.05 Other | | 0.2287 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 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 : 1488849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488849 -127.54472 -127.54472 165.7142 -52.48002 44.678001 504.94462 -127.54472 0 1488900 -127.54991 -127.54991 -0.10813438 42.975188 12.095942 -55.395533 -127.54991 0 1489000 -127.55009 -127.55009 -1.4350629 -3.576828 -0.42509917 -0.30326156 -127.55009 0 1489100 -127.5501 -127.5501 -0.026408666 -0.26511372 0.16789011 0.017997618 -127.5501 0 1489200 -127.5501 -127.5501 0.012742366 0.010279486 0.013660001 0.01428761 -127.5501 0 1489300 -127.5501 -127.5501 1.1816353e-05 -1.2783365e-05 2.8910366e-05 1.9322058e-05 -127.5501 0 1489400 -127.5501 -127.5501 1.8896874e-08 2.67405e-06 -1.5833665e-06 -1.0339928e-06 -127.5501 0 1489496 -127.5501 -127.5501 1.8621228e-09 2.5888652e-08 -9.9252763e-10 -1.9309756e-08 -127.5501 0 Loop time of 1.35064 on 1 procs for 647 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 = -127.544721791 -127.550099678 -127.550099678 Force two-norm initial, final = 1.07693 8.24124e-11 Force max component initial, final = 1.03984 5.33381e-11 Final line search alpha, max atom move = 1 5.33381e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0621 | 1.0621 | 1.0621 | 0.0 | 78.63 Neigh | 0.1179 | 0.1179 | 0.1179 | 0.0 | 8.73 Comm | 0.041795 | 0.041795 | 0.041795 | 0.0 | 3.09 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.05 Other | | 0.1281 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 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 : 1489496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489496 -127.49361 -127.49361 143.17766 -44.70884 37.963165 436.27865 -127.49361 0 1489500 -127.49432 -127.49432 -254.97495 -416.8232 -438.82507 90.723417 -127.49432 0 1489600 -127.4976 -127.4976 -3.5841553 -1.4656125 -4.9615868 -4.3252668 -127.4976 0 1489700 -127.49762 -127.49762 0.070875581 0.77326511 -0.69320027 0.1325619 -127.49762 0 1489800 -127.49762 -127.49762 0.27102259 -0.92770264 0.075061492 1.6657089 -127.49762 0 1489900 -127.49762 -127.49762 -0.01369984 -0.0010091195 -0.027217416 -0.012872986 -127.49762 0 1490000 -127.49762 -127.49762 -0.0012878152 -0.004344171 0.0019619099 -0.0014811845 -127.49762 0 1490100 -127.49762 -127.49762 -5.2737324e-05 0.00014361625 -0.00010792577 -0.00019390245 -127.49762 0 1490200 -127.49762 -127.49762 -7.3546921e-08 -8.2539275e-07 -2.74239e-07 8.7899099e-07 -127.49762 0 1490300 -127.49762 -127.49762 5.1896728e-08 2.7997453e-08 5.0716802e-08 7.6975929e-08 -127.49762 0 1490375 -127.49762 -127.49762 2.4823791e-09 3.356221e-09 3.2698836e-09 8.2103261e-10 -127.49762 0 Loop time of 1.83145 on 1 procs for 879 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 = -127.493614514 -127.497624433 -127.497624433 Force two-norm initial, final = 0.929992 1.45334e-11 Force max component initial, final = 0.898789 6.91702e-12 Final line search alpha, max atom move = 1 6.91702e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3733 | 1.3733 | 1.3733 | 0.0 | 74.98 Neigh | 0.17066 | 0.17066 | 0.17066 | 0.0 | 9.32 Comm | 0.077731 | 0.077731 | 0.077731 | 0.0 | 4.24 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.05 Other | | 0.2087 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 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 : 1490375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490375 -127.45229 -127.45229 115.29991 -39.160158 29.662645 355.39725 -127.45229 0 1490400 -127.45466 -127.45466 -18.924785 -22.105112 6.2893105 -40.958553 -127.45466 0 1490500 -127.45497 -127.45497 11.896171 25.128027 8.6997715 1.8607141 -127.45497 0 1490600 -127.45498 -127.45498 -0.04611134 -0.15074769 0.031955007 -0.01954134 -127.45498 0 1490700 -127.45498 -127.45498 -0.061126122 -0.00033197963 -0.077948707 -0.10509768 -127.45498 0 1490800 -127.45498 -127.45498 -0.00042562175 0.073298327 -0.024018846 -0.050556346 -127.45498 0 1490900 -127.45498 -127.45498 -0.0047029252 -0.014486497 -0.0032308546 0.0036085755 -127.45498 0 1491000 -127.45498 -127.45498 0.008571085 0.0063449819 0.014053221 0.005315052 -127.45498 0 1491100 -127.45498 -127.45498 0.0047705086 0.0035317514 0.0065526349 0.0042271395 -127.45498 0 1491200 -127.45498 -127.45498 -0.00013918108 -0.00049519129 0.00081194282 -0.00073429476 -127.45498 0 1491300 -127.45498 -127.45498 -0.00029190788 0.00059026627 -0.0015806264 0.00011463653 -127.45498 0 1491400 -127.45498 -127.45498 0.0005702237 0.00057348375 0.0005886597 0.00054852766 -127.45498 0 1491421 -127.45498 -127.45498 0.00032048136 0.00036877703 0.00028346804 0.000309199 -127.45498 0 Loop time of 1.98055 on 1 procs for 1046 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 = -127.452288334 -127.454975164 -127.454975164 Force two-norm initial, final = 0.757916 1.2237e-06 Force max component initial, final = 0.732418 7.60243e-07 Final line search alpha, max atom move = 1 7.60243e-07 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.654 | 1.654 | 1.654 | 0.0 | 83.51 Neigh | 0.075994 | 0.075994 | 0.075994 | 0.0 | 3.84 Comm | 0.071316 | 0.071316 | 0.071316 | 0.0 | 3.60 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.05 Other | | 0.178 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 445.897 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 : 1491421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491421 -127.42085 -127.42085 88.598506 -30.860556 22.898734 273.75734 -127.42085 0 1491500 -127.4224 -127.4224 -5.5004088 -0.78575369 4.2509867 -19.96646 -127.4224 0 1491600 -127.42243 -127.42243 -0.70403511 -1.0102415 -1.0541892 -0.047674584 -127.42243 0 1491700 -127.42243 -127.42243 -0.1110362 -0.13552941 -0.074982738 -0.12259644 -127.42243 0 1491800 -127.42244 -127.42244 0.024394505 0.064161769 0.025092102 -0.016070356 -127.42244 0 1491900 -127.42244 -127.42244 5.8252675e-06 -3.4456091e-06 2.4571139e-05 -3.6497277e-06 -127.42244 0 1492000 -127.42244 -127.42244 3.373546e-07 3.088575e-07 1.0295103e-06 -3.2630404e-07 -127.42244 0 1492047 -127.42244 -127.42244 9.3246317e-08 1.1266361e-07 5.0217334e-07 -3.35098e-07 -127.42244 0 Loop time of 1.30645 on 1 procs for 626 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 = -127.42084571 -127.42243502 -127.42243502 Force two-norm initial, final = 0.583717 1.26836e-09 Force max component initial, final = 0.564335 1.03541e-09 Final line search alpha, max atom move = 1 1.03541e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0186 | 1.0186 | 1.0186 | 0.0 | 77.97 Neigh | 0.10342 | 0.10342 | 0.10342 | 0.0 | 7.92 Comm | 0.053747 | 0.053747 | 0.053747 | 0.0 | 4.11 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.025543 | 0.025543 | 0.025543 | 0.0 | 1.96 Other | | 0.105 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 445.897 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492047 -127.3992 -127.3992 60.059734 -23.793158 16.00417 187.96819 -127.3992 0 1492100 -127.39994 -127.39994 -9.3263167 -1.3490613 -26.444475 -0.18541393 -127.39994 0 1492200 -127.39997 -127.39997 -0.22235447 -0.42037967 0.023757393 -0.27044113 -127.39997 0 1492300 -127.39997 -127.39997 -0.12550828 -0.10484153 -0.12682615 -0.14485717 -127.39997 0 1492400 -127.39997 -127.39997 0.001899081 -0.18366798 0.07705112 0.1123141 -127.39997 0 1492500 -127.39997 -127.39997 0.0050404366 0.012689128 0.0027634482 -0.00033126663 -127.39997 0 1492600 -127.39997 -127.39997 8.8743502e-05 0.00010538481 7.6799193e-05 8.4046505e-05 -127.39997 0 1492700 -127.39997 -127.39997 3.6360062e-07 7.1256897e-07 7.2947742e-08 3.0528514e-07 -127.39997 0 1492800 -127.39997 -127.39997 -1.5697857e-08 -9.4263852e-10 -4.7015129e-08 8.6419755e-10 -127.39997 0 1492900 -127.39997 -127.39997 -7.9334794e-10 -3.1302865e-09 7.6617124e-11 6.7362551e-10 -127.39997 0 1492971 -127.39997 -127.39997 1.5796736e-10 -1.3946692e-09 4.3967739e-10 1.4288939e-09 -127.39997 0 Loop time of 1.99963 on 1 procs for 924 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 = -127.399204841 -127.399966056 -127.399966056 Force two-norm initial, final = 0.401456 4.6218e-12 Force max component initial, final = 0.387574 2.94624e-12 Final line search alpha, max atom move = 1 2.94624e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6157 | 1.6157 | 1.6157 | 0.0 | 80.80 Neigh | 0.060861 | 0.060861 | 0.060861 | 0.0 | 3.04 Comm | 0.1094 | 0.1094 | 0.1094 | 0.0 | 5.47 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.05 Other | | 0.2125 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 445.897 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 : 1492971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492971 -127.38727 -127.38727 34.080233 -9.9092026 8.5202353 103.62967 -127.38727 0 1493000 -127.38748 -127.38748 -2.4999395 -0.85142939 -0.21130865 -6.4370805 -127.38748 0 1493100 -127.38751 -127.38751 -0.093367799 -0.12596834 -0.10872642 -0.045408631 -127.38751 0 1493200 -127.38751 -127.38751 -0.052762546 -0.10240646 -0.028531508 -0.02734967 -127.38751 0 1493300 -127.38751 -127.38751 -0.013209059 -0.049154727 -0.019411876 0.028939424 -127.38751 0 1493400 -127.38751 -127.38751 -0.0022093111 0.0078607005 -0.0094141531 -0.0050744806 -127.38751 0 1493500 -127.38751 -127.38751 -0.0066356576 -0.0071894895 -0.0030044296 -0.0097130538 -127.38751 0 1493600 -127.38751 -127.38751 -0.00013099494 0.00024138899 -0.00067007782 3.5704019e-05 -127.38751 0 1493700 -127.38751 -127.38751 -0.00024530266 -0.00014999762 -0.0001467995 -0.00043911086 -127.38751 0 1493728 -127.38751 -127.38751 0.00014692202 0.00054867662 0.00053673697 -0.00064464753 -127.38751 0 Loop time of 1.68882 on 1 procs for 757 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 = -127.387269224 -127.387505638 -127.387505638 Force two-norm initial, final = 0.220599 2.07325e-06 Force max component initial, final = 0.213709 1.32942e-06 Final line search alpha, max atom move = 1 1.32942e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3247 | 1.3247 | 1.3247 | 0.0 | 78.44 Neigh | 0.063652 | 0.063652 | 0.063652 | 0.0 | 3.77 Comm | 0.069885 | 0.069885 | 0.069885 | 0.0 | 4.14 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.05 Other | | 0.2296 | | | 13.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51692 ave 51692 max 51692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51692 Ave neighs/atom = 445.621 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 : 1493728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493728 -127.38492 -127.38492 7.8356263 -1.3335637 2.8956709 21.944772 -127.38492 0 1493800 -127.38493 -127.38493 0.56870157 0.7168986 0.95857475 0.030631357 -127.38493 0 1493900 -127.38493 -127.38493 0.31356799 -0.025961185 0.41523676 0.55142839 -127.38493 0 1494000 -127.38493 -127.38493 -0.3555719 -0.15498388 -0.31294736 -0.59878446 -127.38493 0 1494100 -127.38493 -127.38493 0.16928572 0.13232615 0.079699017 0.295832 -127.38493 0 1494200 -127.38493 -127.38493 0.00049323594 0.00064612633 0.00022897742 0.00060460407 -127.38493 0 1494300 -127.38493 -127.38493 7.0366855e-05 0.00010330688 0.00012568921 -1.7895523e-05 -127.38493 0 1494400 -127.38493 -127.38493 4.6366289e-06 1.1794314e-05 2.9117216e-06 -7.9614916e-07 -127.38493 0 1494500 -127.38493 -127.38493 -5.1431964e-09 2.4942415e-08 -7.1289755e-09 -3.3243029e-08 -127.38493 0 1494584 -127.38493 -127.38493 3.879962e-09 -1.8334293e-10 1.0014376e-08 1.8088527e-09 -127.38493 0 Loop time of 1.89438 on 1 procs for 856 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 = -127.384918226 -127.384928821 -127.384928821 Force two-norm initial, final = 0.0467976 2.23292e-11 Force max component initial, final = 0.0452595 2.06543e-11 Final line search alpha, max atom move = 1 2.06543e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6638 | 1.6638 | 1.6638 | 0.0 | 87.83 Neigh | 0.013452 | 0.013452 | 0.013452 | 0.0 | 0.71 Comm | 0.046145 | 0.046145 | 0.046145 | 0.0 | 2.44 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.05 Other | | 0.1698 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51677 ave 51677 max 51677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51677 Ave neighs/atom = 445.491 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 : 1494584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494584 -127.3922 -127.3922 -19.287436 7.2801587 -5.2150446 -59.927423 -127.3922 0 1494600 -127.39227 -127.39227 -1.8639048 -1.6404105 -2.2504452 -1.7008586 -127.39227 0 1494700 -127.39228 -127.39228 -0.0011826159 -0.27232947 0.12510218 0.14367944 -127.39228 0 1494800 -127.39228 -127.39228 -0.0048456556 0.0033961449 0.0038402572 -0.021773369 -127.39228 0 1494900 -127.39228 -127.39228 -0.0018852115 -0.001443111 -0.0020136219 -0.0021989017 -127.39228 0 1495000 -127.39228 -127.39228 -3.3064968e-06 -1.0998844e-05 -1.6547098e-06 2.7340638e-06 -127.39228 0 1495075 -127.39228 -127.39228 3.4798096e-09 1.9547694e-09 7.2169052e-09 1.2677543e-09 -127.39228 0 Loop time of 0.913712 on 1 procs for 491 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 = -127.392199858 -127.392278863 -127.392278863 Force two-norm initial, final = 0.127814 2.124e-11 Force max component initial, final = 0.123598 1.48839e-11 Final line search alpha, max atom move = 1 1.48839e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69893 | 0.69893 | 0.69893 | 0.0 | 76.49 Neigh | 0.036776 | 0.036776 | 0.036776 | 0.0 | 4.02 Comm | 0.050652 | 0.050652 | 0.050652 | 0.0 | 5.54 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.06 Other | | 0.1267 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 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 : 1495075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495075 -127.40911 -127.40911 -43.191625 16.993617 -10.93387 -135.63462 -127.40911 0 1495100 -127.40949 -127.40949 3.5022272 10.88982 -2.9002424 2.5171035 -127.40949 0 1495200 -127.40954 -127.40954 0.48924531 0.22504384 0.64206541 0.60062667 -127.40954 0 1495300 -127.40954 -127.40954 0.099824238 -0.27284012 0.027295612 0.54501722 -127.40954 0 1495400 -127.40954 -127.40954 7.5652745e-05 1.4240245e-05 2.9380129e-05 0.00018333786 -127.40954 0 1495500 -127.40954 -127.40954 8.3388666e-10 1.8294928e-08 -1.8270655e-08 2.4773861e-09 -127.40954 0 1495555 -127.40954 -127.40954 1.6190606e-08 6.4473269e-09 -4.3682024e-08 8.5806515e-08 -127.40954 0 Loop time of 1.12862 on 1 procs for 480 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 = -127.409107106 -127.409535744 -127.409535744 Force two-norm initial, final = 0.289611 1.99889e-10 Force max component initial, final = 0.279727 1.76964e-10 Final line search alpha, max atom move = 1 1.76964e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86504 | 0.86504 | 0.86504 | 0.0 | 76.65 Neigh | 0.12647 | 0.12647 | 0.12647 | 0.0 | 11.21 Comm | 0.04469 | 0.04469 | 0.04469 | 0.0 | 3.96 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.04 Other | | 0.09182 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51669 ave 51669 max 51669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51669 Ave neighs/atom = 445.422 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495555 -127.43575 -127.43575 -69.453857 23.16565 -18.82038 -212.70684 -127.43575 0 1495600 -127.43674 -127.43674 2.6516322 7.5541013 -15.132954 15.533749 -127.43674 0 1495700 -127.43681 -127.43681 -10.176195 -4.3341099 -6.9682238 -19.226252 -127.43681 0 1495800 -127.43681 -127.43681 0.014260006 0.81291512 -0.70972082 -0.060414283 -127.43681 0 1495900 -127.43681 -127.43681 0.46654817 0.52728502 0.28063262 0.59172687 -127.43681 0 1496000 -127.43681 -127.43681 0.026779961 -0.048445705 0.1132579 0.01552769 -127.43681 0 1496100 -127.43681 -127.43681 0.031659728 0.00043248762 0.088880448 0.005666248 -127.43681 0 1496200 -127.43681 -127.43681 0.00069633526 0.0065340028 -0.0039225698 -0.00052242724 -127.43681 0 1496300 -127.43681 -127.43681 9.7347955e-05 0.00010108174 9.4972955e-05 9.5989171e-05 -127.43681 0 1496400 -127.43681 -127.43681 2.257309e-07 7.7661315e-08 3.7444744e-07 2.2508395e-07 -127.43681 0 1496419 -127.43681 -127.43681 -2.805879e-09 3.662935e-09 -5.5533779e-09 -6.527194e-09 -127.43681 0 Loop time of 2.17615 on 1 procs for 864 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 = -127.435748968 -127.436810857 -127.436810857 Force two-norm initial, final = 0.453473 2.16123e-11 Force max component initial, final = 0.438625 1.34598e-11 Final line search alpha, max atom move = 1 1.34598e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6578 | 1.6578 | 1.6578 | 0.0 | 76.18 Neigh | 0.17808 | 0.17808 | 0.17808 | 0.0 | 8.18 Comm | 0.10472 | 0.10472 | 0.10472 | 0.0 | 4.81 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.04 Other | | 0.2344 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51685 ave 51685 max 51685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51685 Ave neighs/atom = 445.56 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496419 -127.47221 -127.47221 -92.886896 29.750702 -23.729126 -284.68226 -127.47221 0 1496500 -127.47413 -127.47413 2.7598365 4.4120512 0.88963688 2.9778214 -127.47413 0 1496600 -127.47416 -127.47416 -0.077465285 0.18109845 -0.65928757 0.24579327 -127.47416 0 1496700 -127.47416 -127.47416 -0.16068413 0.1927963 -0.078418812 -0.59642989 -127.47416 0 1496800 -127.47416 -127.47416 0.092230316 0.091776736 0.043943893 0.14097032 -127.47416 0 1496900 -127.47416 -127.47416 0.10859218 0.10491766 0.13015414 0.090704743 -127.47416 0 1497000 -127.47416 -127.47416 0.16940556 0.15116892 0.28131342 0.075734346 -127.47416 0 1497100 -127.47416 -127.47416 0.081809748 0.094916321 0.10807815 0.042434771 -127.47416 0 1497200 -127.47416 -127.47416 0.059601783 0.057310625 0.041044841 0.080449883 -127.47416 0 1497300 -127.47416 -127.47416 0.0011834416 0.00094071107 0.0010636554 0.0015459584 -127.47416 0 1497400 -127.47416 -127.47416 3.5380567e-05 5.7629472e-05 3.0405242e-05 1.8106985e-05 -127.47416 0 1497500 -127.47416 -127.47416 5.8764306e-08 1.4367501e-07 -2.5968075e-08 5.8585981e-08 -127.47416 0 1497585 -127.47416 -127.47416 3.8711449e-09 4.1315173e-09 6.6686598e-09 8.1325762e-10 -127.47416 0 Loop time of 3.25368 on 1 procs for 1166 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 = -127.472208611 -127.474159206 -127.474159206 Force two-norm initial, final = 0.606469 1.76968e-11 Force max component initial, final = 0.586933 1.37456e-11 Final line search alpha, max atom move = 1 1.37456e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4784 | 2.4784 | 2.4784 | 0.0 | 76.17 Neigh | 0.21939 | 0.21939 | 0.21939 | 0.0 | 6.74 Comm | 0.13133 | 0.13133 | 0.13133 | 0.0 | 4.04 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.04 Other | | 0.423 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51749 ave 51749 max 51749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51749 Ave neighs/atom = 446.112 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 : 1497585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497585 -127.51855 -127.51855 -114.18976 36.319329 -29.333728 -349.55488 -127.51855 0 1497600 -127.52103 -127.52103 78.102088 112.79765 28.809408 92.699201 -127.52103 0 1497700 -127.52154 -127.52154 12.297529 -6.7228257 19.286316 24.329097 -127.52154 0 1497800 -127.52157 -127.52157 -0.28079783 -1.0091666 0.084122879 0.082650202 -127.52157 0 1497900 -127.52157 -127.52157 0.24743861 -0.036506421 0.20229037 0.57653188 -127.52157 0 1498000 -127.52157 -127.52157 0.013194921 0.014003473 0.027913583 -0.0023322933 -127.52157 0 1498100 -127.52157 -127.52157 0.020869258 0.082449106 -0.05083032 0.030988986 -127.52157 0 1498200 -127.52157 -127.52157 0.0048281375 0.080850927 -0.054392311 -0.011974203 -127.52157 0 1498270 -127.52157 -127.52157 0.0021515076 0.0088879512 -0.0012800685 -0.00115336 -127.52157 0 Loop time of 1.49759 on 1 procs for 685 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 = -127.518545384 -127.521570698 -127.521570698 Force two-norm initial, final = 0.74492 2.79827e-05 Force max component initial, final = 0.720493 1.83129e-05 Final line search alpha, max atom move = 1 1.83129e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.106 | 1.106 | 1.106 | 0.0 | 73.85 Neigh | 0.20866 | 0.20866 | 0.20866 | 0.0 | 13.93 Comm | 0.065097 | 0.065097 | 0.065097 | 0.0 | 4.35 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.05 Other | | 0.1169 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51794 ave 51794 max 51794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51794 Ave neighs/atom = 446.5 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498270 -127.57425 -127.57425 -133.25249 41.840711 -34.278771 -407.31941 -127.57425 0 1498300 -127.57804 -127.57804 7.5146279 21.269598 14.15722 -12.882934 -127.57804 0 1498400 -127.57847 -127.57847 -0.90649345 0.043209925 -1.6787182 -1.0839721 -127.57847 0 1498500 -127.57848 -127.57848 0.87195596 -0.3295813 0.92931962 2.0161295 -127.57848 0 1498600 -127.57848 -127.57848 -0.10921579 -0.3203127 0.14845308 -0.15578774 -127.57848 0 1498700 -127.57848 -127.57848 -0.0037068603 -0.0034621562 -0.0049273529 -0.0027310719 -127.57848 0 1498800 -127.57848 -127.57848 -2.7767026e-05 -6.1923533e-05 4.6960857e-05 -6.8338402e-05 -127.57848 0 1498839 -127.57848 -127.57848 4.1823899e-05 4.4733119e-05 4.5269841e-05 3.5468738e-05 -127.57848 0 Loop time of 1.09157 on 1 procs for 569 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 = -127.574254076 -127.578476212 -127.578476212 Force two-norm initial, final = 0.868148 1.92443e-07 Force max component initial, final = 0.839289 9.3249e-08 Final line search alpha, max atom move = 1 9.3249e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84933 | 0.84933 | 0.84933 | 0.0 | 77.81 Neigh | 0.12627 | 0.12627 | 0.12627 | 0.0 | 11.57 Comm | 0.035138 | 0.035138 | 0.035138 | 0.0 | 3.22 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.05 Other | | 0.08016 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51775 ave 51775 max 51775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51775 Ave neighs/atom = 446.336 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498839 -127.63816 -127.63816 -148.47524 44.779386 -38.042834 -452.16227 -127.63816 0 1498900 -127.64335 -127.64335 13.376464 34.198666 -3.9291644 9.8598889 -127.64335 0 1499000 -127.64349 -127.64349 -1.3380417 -1.5559344 -2.4412359 -0.016954764 -127.64349 0 1499100 -127.64351 -127.64351 0.52434502 -1.2968572 1.8823366 0.9875556 -127.64351 0 1499200 -127.64352 -127.64352 -0.99801327 -1.2344825 -2.0954003 0.335843 -127.64352 0 1499300 -127.64352 -127.64352 0.29803577 0.49661594 0.10641657 0.29107479 -127.64352 0 1499400 -127.64352 -127.64352 0.026188277 -0.013771977 0.040129315 0.052207492 -127.64352 0 1499500 -127.64352 -127.64352 0.022723594 0.070408293 0.06402739 -0.066264902 -127.64352 0 1499600 -127.64352 -127.64352 -0.040119677 -0.050450937 -0.017657473 -0.052250622 -127.64352 0 1499700 -127.64352 -127.64352 0.021687615 -0.0066957225 0.047475726 0.024282841 -127.64352 0 1499800 -127.64352 -127.64352 -0.0048672555 0.0040815711 -0.028550743 0.0098674059 -127.64352 0 1499900 -127.64352 -127.64352 0.0029506353 -0.013955612 0.011991565 0.010815953 -127.64352 0 1500000 -127.64352 -127.64352 0.00063746056 0.00052544474 8.0530349e-05 0.0013064066 -127.64352 0 1500046 -127.64352 -127.64352 0.00030598476 0.00053283033 0.00022438023 0.00016074371 -127.64352 0 Loop time of 3.30999 on 1 procs for 1207 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 = -127.638162988 -127.643515971 -127.643515971 Force two-norm initial, final = 0.963626 6.268e-06 Force max component initial, final = 0.931345 1.09695e-06 Final line search alpha, max atom move = 1 1.09695e-06 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5124 | 2.5124 | 2.5124 | 0.0 | 75.90 Neigh | 0.31807 | 0.31807 | 0.31807 | 0.0 | 9.61 Comm | 0.10285 | 0.10285 | 0.10285 | 0.0 | 3.11 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.04 Other | | 0.3751 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 Neighbor list builds = 166 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 : 1500046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500046 -127.70781 -127.70781 -157.62542 45.25296 -40.395503 -477.73371 -127.70781 0 1500100 -127.71363 -127.71363 -14.719567 -1.425868 -29.812699 -12.920135 -127.71363 0 1500200 -127.71388 -127.71388 0.11998799 0.43896805 0.14717208 -0.22617616 -127.71388 0 1500300 -127.71388 -127.71388 -0.77891426 -1.2615636 0.18495193 -1.2601311 -127.71388 0 1500400 -127.71388 -127.71388 0.0029476184 0.0040980572 0.013219557 -0.0084747592 -127.71388 0 1500500 -127.71388 -127.71388 -0.00066968156 0.00037898088 -0.0029806897 0.00059266414 -127.71388 0 1500600 -127.71388 -127.71388 -0.0087037475 -0.014302579 -0.015206249 0.0033975858 -127.71388 0 1500629 -127.71388 -127.71388 0.0020616448 0.0025029975 0.00065188903 0.0030300479 -127.71388 0 Loop time of 1.12504 on 1 procs for 583 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.707810641 -127.713878966 -127.713878966 Force two-norm initial, final = 1.01787 8.68565e-06 Force max component initial, final = 0.98361 6.23892e-06 Final line search alpha, max atom move = 1 6.23892e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84072 | 0.84072 | 0.84072 | 0.0 | 74.73 Neigh | 0.13274 | 0.13274 | 0.13274 | 0.0 | 11.80 Comm | 0.038976 | 0.038976 | 0.038976 | 0.0 | 3.46 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.05 Other | | 0.1118 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51927 ave 51927 max 51927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51927 Ave neighs/atom = 447.647 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500629 -127.77831 -127.77831 -159.5171 40.142141 -46.965184 -471.72825 -127.77831 0 1500700 -127.78403 -127.78403 -31.378667 -28.592849 -33.276521 -32.266632 -127.78403 0 1500800 -127.78427 -127.78427 0.34837267 0.18759412 0.22835913 0.62916477 -127.78427 0 1500900 -127.78428 -127.78428 0.29905174 0.22204733 0.22707463 0.44803326 -127.78428 0 1501000 -127.78428 -127.78428 0.00017127525 0.037789435 -0.041122853 0.0038472435 -127.78428 0 1501100 -127.78428 -127.78428 -0.0022789106 -0.0080950099 0.013924274 -0.012665996 -127.78428 0 1501200 -127.78428 -127.78428 0.00024182961 -0.02022746 0.0066363439 0.014316605 -127.78428 0 1501300 -127.78428 -127.78428 0.00088291794 0.00049848421 0.00086363165 0.001286638 -127.78428 0 1501400 -127.78428 -127.78428 -4.3148301e-05 -3.7069711e-05 -4.2887935e-05 -4.9487256e-05 -127.78428 0 1501500 -127.78428 -127.78428 -4.8052283e-07 -6.3117798e-07 -5.0800658e-07 -3.0238394e-07 -127.78428 0 1501600 -127.78428 -127.78428 3.5179577e-09 -5.0098602e-10 7.6397371e-09 3.4151221e-09 -127.78428 0 1501676 -127.78428 -127.78428 -4.2281772e-09 -4.9159034e-09 9.1917878e-10 -8.6878069e-09 -127.78428 0 Loop time of 2.0349 on 1 procs for 1047 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 = -127.778309569 -127.784275251 -127.784275251 Force two-norm initial, final = 1.00552 2.12373e-11 Force max component initial, final = 0.970835 1.7881e-11 Final line search alpha, max atom move = 1 1.7881e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6147 | 1.6147 | 1.6147 | 0.0 | 79.35 Neigh | 0.15194 | 0.15194 | 0.15194 | 0.0 | 7.47 Comm | 0.066814 | 0.066814 | 0.066814 | 0.0 | 3.28 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.06 Other | | 0.2001 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51903 ave 51903 max 51903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51903 Ave neighs/atom = 447.44 Neighbor list builds = 138 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501676 -127.8416 -127.8416 -139.53126 34.270088 -41.038001 -411.82588 -127.8416 0 1501700 -127.84578 -127.84578 -8.9146871 -7.1671161 0.77418317 -20.351128 -127.84578 0 1501800 -127.84615 -127.84615 -0.37587736 -5.384089 0.054037834 4.2024191 -127.84615 0 1501900 -127.84618 -127.84618 0.31945973 0.2537732 0.38915749 0.31544849 -127.84618 0 1502000 -127.84619 -127.84619 0.40371022 0.34851772 0.50601875 0.3565942 -127.84619 0 1502100 -127.84619 -127.84619 0.0013309556 0.0084328651 -0.0013165744 -0.0031234239 -127.84619 0 1502200 -127.84619 -127.84619 -9.9439426e-05 6.7606204e-05 -6.8787836e-05 -0.00029713664 -127.84619 0 1502300 -127.84619 -127.84619 -1.0837455e-05 -8.6259269e-06 -1.2479384e-05 -1.1407055e-05 -127.84619 0 1502326 -127.84619 -127.84619 -4.7602606e-09 2.8943465e-07 2.0656454e-07 -5.1027997e-07 -127.84619 0 Loop time of 1.62673 on 1 procs for 650 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.841602299 -127.846185551 -127.846185551 Force two-norm initial, final = 0.877934 3.49257e-09 Force max component initial, final = 0.847206 1.04982e-09 Final line search alpha, max atom move = 1 1.04982e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1452 | 1.1452 | 1.1452 | 0.0 | 70.40 Neigh | 0.17518 | 0.17518 | 0.17518 | 0.0 | 10.77 Comm | 0.09809 | 0.09809 | 0.09809 | 0.0 | 6.03 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.04 Other | | 0.2074 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502326 -127.88658 -127.88658 -95.930624 25.551169 -29.651963 -283.69108 -127.88658 0 1502400 -127.8887 -127.8887 -4.4367809 -19.424486 4.2799179 1.8342254 -127.8887 0 1502500 -127.88874 -127.88874 -0.36907614 0.2055788 -1.708551 0.39574378 -127.88874 0 1502600 -127.88874 -127.88874 0.24397521 0.40414093 -0.29286286 0.62064755 -127.88874 0 1502700 -127.88874 -127.88874 -0.0060452623 0.0024013568 -0.013503037 -0.0070341067 -127.88874 0 1502800 -127.88874 -127.88874 -0.0024211156 -0.0027937243 -0.0045994328 0.0001298103 -127.88874 0 1502900 -127.88874 -127.88874 -6.0634069e-07 8.7404668e-06 -7.5415189e-06 -3.0179699e-06 -127.88874 0 1503000 -127.88874 -127.88874 -3.7559523e-07 -1.3813367e-06 -2.4930927e-06 2.7476437e-06 -127.88874 0 1503100 -127.88874 -127.88874 -4.7855497e-09 -7.258271e-09 -9.7747781e-09 2.6764002e-09 -127.88874 0 1503183 -127.88874 -127.88874 4.7588107e-09 1.5121231e-09 6.0127388e-09 6.7515701e-09 -127.88874 0 Loop time of 1.62896 on 1 procs for 857 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 = -127.88657916 -127.888742977 -127.888742977 Force two-norm initial, final = 0.605675 1.9003e-11 Force max component initial, final = 0.583404 1.38853e-11 Final line search alpha, max atom move = 1 1.38853e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2693 | 1.2693 | 1.2693 | 0.0 | 77.92 Neigh | 0.13274 | 0.13274 | 0.13274 | 0.0 | 8.15 Comm | 0.052508 | 0.052508 | 0.052508 | 0.0 | 3.22 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.05 Other | | 0.1733 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503183 -127.9016 -127.9016 -30.708871 11.025739 -12.705839 -90.446512 -127.9016 0 1503200 -127.90179 -127.90179 2.7453529 5.8868377 0.045925718 2.3032952 -127.90179 0 1503300 -127.90182 -127.90182 3.8313812 2.7071542 9.7821715 -0.99518191 -127.90182 0 1503400 -127.90182 -127.90182 0.072953407 -0.03174506 0.27922639 -0.028621106 -127.90182 0 1503500 -127.90182 -127.90182 0.21560066 0.026788118 0.64598372 -0.025969866 -127.90182 0 1503600 -127.90182 -127.90182 -0.0010839397 -0.007460083 0.0029928745 0.0012153895 -127.90182 0 1503700 -127.90182 -127.90182 0.011072615 0.011567574 0.0064053658 0.015244905 -127.90182 0 1503800 -127.90182 -127.90182 -6.3689153e-05 -0.00013779621 -8.5948132e-06 -4.4676435e-05 -127.90182 0 1503900 -127.90182 -127.90182 3.010545e-08 -1.9547752e-06 1.9336789e-06 1.1141269e-07 -127.90182 0 1503914 -127.90182 -127.90182 8.4681193e-06 5.0187609e-06 2.6004502e-06 1.7785147e-05 -127.90182 0 Loop time of 1.62155 on 1 procs for 731 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 = -127.901604505 -127.9018173 -127.9018173 Force two-norm initial, final = 0.194501 3.9147e-08 Force max component initial, final = 0.185959 3.65672e-08 Final line search alpha, max atom move = 1 3.65672e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3122 | 1.3122 | 1.3122 | 0.0 | 80.92 Neigh | 0.13656 | 0.13656 | 0.13656 | 0.0 | 8.42 Comm | 0.043208 | 0.043208 | 0.043208 | 0.0 | 2.66 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.04 Other | | 0.1287 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51989 ave 51989 max 51989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51989 Ave neighs/atom = 448.181 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 : 1503914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503914 -127.88119 -127.88119 50.008632 -2.6475131 9.4521896 143.22122 -127.88119 0 1504000 -127.88168 -127.88168 1.6607885 13.216754 -13.277248 5.0428587 -127.88168 0 1504100 -127.88169 -127.88169 0.29669273 0.72378165 0.19251215 -0.026215619 -127.88169 0 1504200 -127.88169 -127.88169 0.39748386 0.62204361 0.027558615 0.54284937 -127.88169 0 1504300 -127.88169 -127.88169 0.12079537 -0.30827263 0.27865408 0.39200467 -127.88169 0 1504400 -127.88169 -127.88169 -6.948004e-05 -8.9603237e-05 -5.1034762e-05 -6.7802122e-05 -127.88169 0 1504500 -127.88169 -127.88169 -1.4134577e-05 -2.1138814e-05 -2.023254e-05 -1.0323757e-06 -127.88169 0 1504600 -127.88169 -127.88169 8.69455e-09 3.7600605e-08 9.1820428e-09 -2.0698998e-08 -127.88169 0 1504700 -127.88169 -127.88169 3.0470156e-09 -7.7151485e-10 3.1332297e-09 6.7793318e-09 -127.88169 0 1504758 -127.88169 -127.88169 3.6017263e-10 6.2931264e-10 6.0085286e-10 -1.496476e-10 -127.88169 0 Loop time of 1.38098 on 1 procs for 844 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 = -127.881189075 -127.88168991 -127.88168991 Force two-norm initial, final = 0.30364 2.2562e-12 Force max component initial, final = 0.294444 1.29398e-12 Final line search alpha, max atom move = 1 1.29398e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1314 | 1.1314 | 1.1314 | 0.0 | 81.92 Neigh | 0.050471 | 0.050471 | 0.050471 | 0.0 | 3.65 Comm | 0.05653 | 0.05653 | 0.05653 | 0.0 | 4.09 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.06 Other | | 0.1416 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1504758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504758 -127.83041 -127.83041 119.6428 -25.050677 28.662742 355.31633 -127.83041 0 1504800 -127.83324 -127.83324 -42.988997 -48.200467 -38.106762 -42.659763 -127.83324 0 1504900 -127.83338 -127.83338 9.4594099 14.692678 -0.95395148 14.639503 -127.83338 0 1505000 -127.83338 -127.83338 0.49659296 -0.063301199 0.89973688 0.65334321 -127.83338 0 1505100 -127.83338 -127.83338 0.26189857 0.05635466 0.54951729 0.17982375 -127.83338 0 1505200 -127.83338 -127.83338 0.028601503 0.12505455 -0.13679458 0.097544533 -127.83338 0 1505300 -127.83338 -127.83338 -0.024986247 -0.085042975 0.0081988645 0.00188537 -127.83338 0 1505400 -127.83338 -127.83338 0.15671554 0.075893179 0.13876509 0.25548836 -127.83338 0 1505500 -127.83338 -127.83338 0.0022956815 -0.0011735613 0.0030245179 0.005036088 -127.83338 0 1505588 -127.83338 -127.83338 0.00092177121 0.002222087 0.0060095151 -0.0054662885 -127.83338 0 Loop time of 1.61984 on 1 procs for 830 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 = -127.830413159 -127.833382083 -127.833382083 Force two-norm initial, final = 0.756089 2.12228e-05 Force max component initial, final = 0.730563 1.23587e-05 Final line search alpha, max atom move = 1 1.23587e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3357 | 1.3357 | 1.3357 | 0.0 | 82.46 Neigh | 0.096433 | 0.096433 | 0.096433 | 0.0 | 5.95 Comm | 0.047081 | 0.047081 | 0.047081 | 0.0 | 2.91 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.05 Other | | 0.1396 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51906 ave 51906 max 51906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51906 Ave neighs/atom = 447.466 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505588 -127.76181 -127.76181 171.75882 -37.195922 41.221919 511.25046 -127.76181 0 1505600 -127.76644 -127.76644 6.1364643 -6.7818419 -6.3156204 31.506855 -127.76644 0 1505700 -127.76755 -127.76755 0.89409232 0.016485078 1.2335157 1.4322761 -127.76755 0 1505800 -127.76756 -127.76756 -0.75021158 -0.69898825 -0.91065618 -0.6409903 -127.76756 0 1505900 -127.76756 -127.76756 0.59409838 0.095363875 0.79158239 0.89534888 -127.76756 0 1506000 -127.76756 -127.76756 -0.068576593 -0.090187428 -0.11746846 0.0019261078 -127.76756 0 1506100 -127.76756 -127.76756 -0.00041481147 -0.00053319369 -0.00042196659 -0.00028927413 -127.76756 0 1506200 -127.76756 -127.76756 -1.0724668e-05 -5.2460918e-05 1.332651e-05 6.9604044e-06 -127.76756 0 1506300 -127.76756 -127.76756 9.9631719e-08 6.2949044e-07 -1.5716525e-06 1.2410572e-06 -127.76756 0 1506368 -127.76756 -127.76756 -3.629424e-09 -5.6336773e-09 -3.3893022e-09 -1.8652925e-09 -127.76756 0 Loop time of 1.97758 on 1 procs for 780 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 = -127.761813865 -127.767560499 -127.767560499 Force two-norm initial, final = 1.08708 1.9319e-11 Force max component initial, final = 1.05145 1.15923e-11 Final line search alpha, max atom move = 1 1.15923e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6252 | 1.6252 | 1.6252 | 0.0 | 82.18 Neigh | 0.14302 | 0.14302 | 0.14302 | 0.0 | 7.23 Comm | 0.045186 | 0.045186 | 0.045186 | 0.0 | 2.28 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.04 Other | | 0.1632 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506368 -127.68772 -127.68772 194.99132 -43.55718 49.139935 579.39119 -127.68772 0 1506400 -127.69446 -127.69446 -42.031751 -29.140405 7.7624517 -104.7173 -127.69446 0 1506500 -127.6949 -127.6949 -3.3809344 1.4122116 1.1245224 -12.679537 -127.6949 0 1506600 -127.69491 -127.69491 0.273351 1.0503447 -0.97832818 0.74803643 -127.69491 0 1506700 -127.69491 -127.69491 0.011200999 -0.013401746 0.0028070182 0.044197723 -127.69491 0 1506800 -127.69491 -127.69491 0.0044656538 0.014265327 0.0049142499 -0.0057826155 -127.69491 0 1506900 -127.69491 -127.69491 0.0052741041 0.0081988242 0.0092244827 -0.0016009946 -127.69491 0 1507000 -127.69491 -127.69491 0.0013713701 0.0014517695 0.0018618322 0.00080050849 -127.69491 0 1507100 -127.69491 -127.69491 1.0628375e-06 2.5441678e-05 0.00011566696 -0.00013792012 -127.69491 0 1507162 -127.69491 -127.69491 6.6174197e-08 1.4951638e-07 2.1206831e-07 -1.630621e-07 -127.69491 0 Loop time of 1.45126 on 1 procs for 794 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 = -127.68772006 -127.694910718 -127.694910718 Force two-norm initial, final = 1.23257 6.31732e-10 Force max component initial, final = 1.19203 4.36463e-10 Final line search alpha, max atom move = 1 4.36463e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 77.05 Neigh | 0.13681 | 0.13681 | 0.13681 | 0.0 | 9.43 Comm | 0.049175 | 0.049175 | 0.049175 | 0.0 | 3.39 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.06 Other | | 0.1461 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51774 ave 51774 max 51774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51774 Ave neighs/atom = 446.328 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 : 1507162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507162 -127.61618 -127.61618 192.41124 -51.822386 48.399816 580.6563 -127.61618 0 1507200 -127.62291 -127.62291 33.808744 -8.6314009 67.687145 42.370487 -127.62291 0 1507300 -127.62329 -127.62329 2.1298215 5.8242563 1.8535999 -1.2883916 -127.62329 0 1507400 -127.6233 -127.6233 -0.43359431 -0.049708437 -0.29385573 -0.95721877 -127.6233 0 1507500 -127.6233 -127.6233 -0.45781991 -0.77161696 -0.35564558 -0.24619718 -127.6233 0 1507600 -127.6233 -127.6233 0.0020333173 -0.0094974739 0.012074846 0.00352258 -127.6233 0 1507700 -127.6233 -127.6233 -0.00020488425 0.00029662883 -0.0025818689 0.0016705873 -127.6233 0 1507800 -127.6233 -127.6233 -3.2378367e-05 -2.7484975e-05 -5.0502961e-05 -1.9147164e-05 -127.6233 0 1507900 -127.6233 -127.6233 -3.6344593e-06 8.9399149e-06 1.0741197e-07 -1.9950705e-05 -127.6233 0 1507947 -127.6233 -127.6233 -4.895869e-09 -4.9371401e-08 -3.4079102e-08 6.8762895e-08 -127.6233 0 Loop time of 1.44847 on 1 procs for 785 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 = -127.616175031 -127.623300641 -127.623300641 Force two-norm initial, final = 1.23645 1.87951e-10 Force max component initial, final = 1.19515 1.41525e-10 Final line search alpha, max atom move = 1 1.41525e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1201 | 1.1201 | 1.1201 | 0.0 | 77.33 Neigh | 0.14486 | 0.14486 | 0.14486 | 0.0 | 10.00 Comm | 0.050153 | 0.050153 | 0.050153 | 0.0 | 3.46 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.06 Other | | 0.1324 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51766 ave 51766 max 51766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51766 Ave neighs/atom = 446.259 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 : 1507947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507947 -127.55157 -127.55157 179.95841 -49.376498 43.108212 546.14351 -127.55157 0 1508000 -127.5575 -127.5575 -2.8507363 -6.2552732 -4.6791348 2.3821992 -127.5575 0 1508100 -127.55773 -127.55773 -0.79259484 -4.1310236 6.9760456 -5.2228066 -127.55773 0 1508200 -127.55774 -127.55774 0.025935801 -0.00063476341 -0.026625231 0.1050674 -127.55774 0 1508300 -127.55774 -127.55774 0.0027890092 0.052925686 -0.099789125 0.055230467 -127.55774 0 1508400 -127.55774 -127.55774 0.00021253315 -0.00029642181 0.00016131745 0.0007727038 -127.55774 0 1508500 -127.55774 -127.55774 5.1561076e-05 6.1714096e-05 9.1675481e-05 1.2936512e-06 -127.55774 0 1508600 -127.55774 -127.55774 7.1374125e-08 -3.2956694e-07 1.3551343e-07 4.0817589e-07 -127.55774 0 1508691 -127.55774 -127.55774 -3.7404661e-09 -2.5889565e-09 -2.5985317e-09 -6.0339101e-09 -127.55774 0 Loop time of 1.53633 on 1 procs for 744 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 = -127.551573957 -127.557739242 -127.557739242 Force two-norm initial, final = 1.16193 2.3145e-11 Force max component initial, final = 1.1246 1.24244e-11 Final line search alpha, max atom move = 1 1.24244e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1315 | 1.1315 | 1.1315 | 0.0 | 73.65 Neigh | 0.15417 | 0.15417 | 0.15417 | 0.0 | 10.03 Comm | 0.065423 | 0.065423 | 0.065423 | 0.0 | 4.26 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.05 Other | | 0.1843 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51729 ave 51729 max 51729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51729 Ave neighs/atom = 445.94 Neighbor list builds = 119 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 : 1508691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508691 -127.49598 -127.49598 156.08141 -45.482803 37.635795 476.09123 -127.49598 0 1508700 -127.49939 -127.49939 183.15626 311.61499 14.786919 223.06686 -127.49939 0 1508800 -127.5007 -127.5007 -2.7482562 -2.8327449 -6.7147845 1.3027609 -127.5007 0 1508900 -127.50072 -127.50072 0.21957036 -0.010043957 0.15683034 0.51192468 -127.50072 0 1509000 -127.50073 -127.50073 0.11021162 0.12619841 0.56871051 -0.36427407 -127.50073 0 1509100 -127.50073 -127.50073 0.018470973 -0.0018366474 -0.1186321 0.17588167 -127.50073 0 1509200 -127.50073 -127.50073 0.00019651654 0.002026595 -0.0030754537 0.0016384083 -127.50073 0 1509300 -127.50073 -127.50073 2.8455196e-05 -2.6410053e-05 0.00017308153 -6.1305889e-05 -127.50073 0 1509400 -127.50073 -127.50073 2.587952e-08 -2.0223837e-05 6.1362156e-06 1.416526e-05 -127.50073 0 1509500 -127.50073 -127.50073 4.6202962e-08 5.2347126e-08 -5.5426963e-08 1.4168872e-07 -127.50073 0 1509503 -127.50073 -127.50073 -1.2196837e-08 -2.7193738e-08 -2.8606527e-09 -6.5361204e-09 -127.50073 0 Loop time of 1.63252 on 1 procs for 812 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 = -127.49598026 -127.500725122 -127.500725122 Force two-norm initial, final = 1.0136 6.39557e-11 Force max component initial, final = 0.98076 5.60443e-11 Final line search alpha, max atom move = 1 5.60443e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2614 | 1.2614 | 1.2614 | 0.0 | 77.27 Neigh | 0.13368 | 0.13368 | 0.13368 | 0.0 | 8.19 Comm | 0.052937 | 0.052937 | 0.052937 | 0.0 | 3.24 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.05 Other | | 0.1834 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51745 ave 51745 max 51745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51745 Ave neighs/atom = 446.078 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509503 -127.45005 -127.45005 128.64742 -41.756058 30.582982 397.11532 -127.45005 0 1509600 -127.45336 -127.45336 -2.386715 -1.6712849 -2.4123556 -3.0765044 -127.45336 0 1509700 -127.45338 -127.45338 -0.34809044 -1.2909472 0.76038824 -0.51371235 -127.45338 0 1509800 -127.45338 -127.45338 0.062102862 -0.5696017 0.22675784 0.52915245 -127.45338 0 1509900 -127.45338 -127.45338 0.030124231 0.067268805 -0.0068785958 0.029982485 -127.45338 0 1510000 -127.45338 -127.45338 0.22409549 0.21472125 0.25935534 0.19820989 -127.45338 0 1510100 -127.45338 -127.45338 0.00019074527 0.0036381576 -0.00085043255 -0.0022154893 -127.45338 0 1510200 -127.45338 -127.45338 0.00029964219 0.0002573359 0.00050505097 0.00013653968 -127.45338 0 1510300 -127.45338 -127.45338 1.9513929e-07 -1.5434616e-06 -8.1672074e-07 2.9456002e-06 -127.45338 0 1510369 -127.45338 -127.45338 -9.7246004e-09 -1.140352e-08 -7.9036095e-09 -9.8666716e-09 -127.45338 0 Loop time of 1.51843 on 1 procs for 866 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 = -127.450048642 -127.453376917 -127.453376917 Force two-norm initial, final = 0.846049 4.70276e-11 Force max component initial, final = 0.818376 2.35091e-11 Final line search alpha, max atom move = 1 2.35091e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.237 | 1.237 | 1.237 | 0.0 | 81.47 Neigh | 0.082705 | 0.082705 | 0.082705 | 0.0 | 5.45 Comm | 0.052417 | 0.052417 | 0.052417 | 0.0 | 3.45 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.06 Other | | 0.1452 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 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 : 1510369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510369 -127.41402 -127.41402 100.91412 -33.790639 23.332221 313.20078 -127.41402 0 1510400 -127.4159 -127.4159 18.532453 1.124209 36.031375 18.441776 -127.4159 0 1510500 -127.41609 -127.41609 2.103922 -0.83923689 5.5015548 1.6494481 -127.41609 0 1510600 -127.41611 -127.41611 0.063086882 0.072700852 0.076660861 0.039898934 -127.41611 0 1510700 -127.41611 -127.41611 -0.020465655 -0.05542163 -0.10714971 0.10117437 -127.41611 0 1510800 -127.41611 -127.41611 0.00015803768 0.0054519775 0.0040653542 -0.0090432187 -127.41611 0 1510900 -127.41611 -127.41611 -0.0079139837 -0.01044088 0.00042469691 -0.013725768 -127.41611 0 1511000 -127.41611 -127.41611 -0.0063517403 -0.013928322 -0.051765736 0.046638837 -127.41611 0 1511100 -127.41611 -127.41611 0.011728759 0.014157902 0.02696732 -0.0059389448 -127.41611 0 1511200 -127.41611 -127.41611 3.032179e-06 2.2025366e-05 -8.0092836e-06 -4.9195456e-06 -127.41611 0 1511300 -127.41611 -127.41611 8.472432e-07 2.0734136e-06 1.246266e-07 3.4368942e-07 -127.41611 0 1511400 -127.41611 -127.41611 1.4975479e-09 2.0603479e-09 1.8468175e-09 5.854784e-10 -127.41611 0 1511422 -127.41611 -127.41611 -3.1370521e-09 -4.0501099e-09 -5.2534863e-09 -1.0756016e-10 -127.41611 0 Loop time of 2.16262 on 1 procs for 1053 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 = -127.41402012 -127.416109776 -127.416109776 Force two-norm initial, final = 0.667289 1.43135e-11 Force max component initial, final = 0.645654 1.08324e-11 Final line search alpha, max atom move = 1 1.08324e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7683 | 1.7683 | 1.7683 | 0.0 | 81.76 Neigh | 0.13988 | 0.13988 | 0.13988 | 0.0 | 6.47 Comm | 0.063557 | 0.063557 | 0.063557 | 0.0 | 2.94 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.05 Other | | 0.1895 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51705 ave 51705 max 51705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51705 Ave neighs/atom = 445.733 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 : 1511422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511422 -127.38776 -127.38776 72.246736 -27.528828 16.73435 227.53469 -127.38776 0 1511500 -127.38886 -127.38886 0.46574981 0.2080856 0.82827147 0.36089235 -127.38886 0 1511600 -127.38888 -127.38888 0.50129901 0.16735342 0.12296038 1.2135832 -127.38888 0 1511700 -127.38888 -127.38888 0.11965648 0.17515517 0.22900691 -0.045192621 -127.38888 0 1511800 -127.38888 -127.38888 -6.2486782e-05 0.038402485 -0.062224327 0.023634382 -127.38888 0 1511856 -127.38888 -127.38888 0.0014942158 -0.00067903353 -0.0014066568 0.0065683377 -127.38888 0 Loop time of 0.793432 on 1 procs for 434 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 = -127.387761866 -127.388881728 -127.388881728 Force two-norm initial, final = 0.485446 2.42599e-05 Force max component initial, final = 0.469177 1.35439e-05 Final line search alpha, max atom move = 1 1.35439e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57747 | 0.57747 | 0.57747 | 0.0 | 72.78 Neigh | 0.086582 | 0.086582 | 0.086582 | 0.0 | 10.91 Comm | 0.043792 | 0.043792 | 0.043792 | 0.0 | 5.52 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.06 Other | | 0.08497 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 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 : 1511856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511856 -127.37119 -127.37119 47.073485 -16.523215 11.690633 146.05304 -127.37119 0 1511900 -127.37162 -127.37162 0.57825613 2.6642448 -2.5426581 1.6131817 -127.37162 0 1512000 -127.37164 -127.37164 -1.355687 3.9418511 -3.3426227 -4.6662894 -127.37164 0 1512100 -127.37165 -127.37165 0.044650395 0.049687666 -0.13827215 0.22253567 -127.37165 0 1512200 -127.37165 -127.37165 0.032399544 0.018601259 0.014905452 0.063691921 -127.37165 0 1512300 -127.37165 -127.37165 0.0068412941 -0.033140418 0.00029451085 0.053369789 -127.37165 0 1512400 -127.37165 -127.37165 2.2300988e-05 -4.7735009e-05 0.00010271411 1.1923857e-05 -127.37165 0 1512500 -127.37165 -127.37165 1.7826145e-06 8.1677719e-06 -7.8874763e-06 5.0675479e-06 -127.37165 0 1512600 -127.37165 -127.37165 -4.3251824e-08 -4.4910009e-08 -1.1333314e-07 2.8487676e-08 -127.37165 0 1512635 -127.37165 -127.37165 8.7338689e-09 1.0588993e-08 6.2576955e-09 9.3549178e-09 -127.37165 0 Loop time of 1.88296 on 1 procs for 779 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 = -127.371187621 -127.3716459 -127.3716459 Force two-norm initial, final = 0.311251 6.00672e-11 Force max component initial, final = 0.301219 2.18417e-11 Final line search alpha, max atom move = 1 2.18417e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5508 | 1.5508 | 1.5508 | 0.0 | 82.36 Neigh | 0.10571 | 0.10571 | 0.10571 | 0.0 | 5.61 Comm | 0.04535 | 0.04535 | 0.04535 | 0.0 | 2.41 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.04 Other | | 0.1801 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51737 ave 51737 max 51737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51737 Ave neighs/atom = 446.009 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 : 1512635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512635 -127.36417 -127.36417 20.612829 -4.8487019 4.6711819 62.016007 -127.36417 0 1512700 -127.36425 -127.36425 -0.43320043 -1.4000655 -1.2350744 1.3355387 -127.36425 0 1512800 -127.36425 -127.36425 0.0029807998 0.21717146 -0.33332929 0.12510022 -127.36425 0 1512900 -127.36425 -127.36425 0.0083708742 0.083337877 -0.02255337 -0.035671884 -127.36425 0 1513000 -127.36425 -127.36425 -0.0015308322 -0.0051222084 0.0041754314 -0.0036457195 -127.36425 0 1513100 -127.36425 -127.36425 -1.6767777e-05 -0.00011011073 -7.0290996e-05 0.00013009839 -127.36425 0 1513200 -127.36425 -127.36425 -7.7220339e-05 4.5486356e-06 -0.00018118495 -5.5024702e-05 -127.36425 0 1513224 -127.36425 -127.36425 -2.5197659e-06 -8.609801e-07 -8.0309137e-06 1.332596e-06 -127.36425 0 Loop time of 1.32755 on 1 procs for 589 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 = -127.364166672 -127.36425152 -127.36425152 Force two-norm initial, final = 0.131739 1.80034e-08 Force max component initial, final = 0.127918 1.65659e-08 Final line search alpha, max atom move = 1 1.65659e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1132 | 1.1132 | 1.1132 | 0.0 | 83.86 Neigh | 0.034477 | 0.034477 | 0.034477 | 0.0 | 2.60 Comm | 0.030958 | 0.030958 | 0.030958 | 0.0 | 2.33 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.05 Other | | 0.1481 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51675 ave 51675 max 51675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51675 Ave neighs/atom = 445.474 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 : 1513224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513224 -127.36666 -127.36666 -6.6536658 1.5425784 -0.78004899 -20.723527 -127.36666 0 1513300 -127.36667 -127.36667 0.46131559 1.0943014 0.73998795 -0.45034256 -127.36667 0 1513400 -127.36667 -127.36667 -0.056092116 0.13154956 -0.56198414 0.26215823 -127.36667 0 1513500 -127.36667 -127.36667 -0.1109036 -0.37106157 0.056191854 -0.017841099 -127.36667 0 1513600 -127.36667 -127.36667 -0.021948295 -0.21065039 0.10503595 0.039769559 -127.36667 0 1513700 -127.36667 -127.36667 -0.002169199 -0.00064980647 -0.0044551986 -0.0014025919 -127.36667 0 1513800 -127.36667 -127.36667 0.0030466766 0.0030636267 0.0036020153 0.0024743879 -127.36667 0 1513900 -127.36667 -127.36667 8.2908198e-06 -0.00010950216 6.1630215e-05 7.2744401e-05 -127.36667 0 1514000 -127.36667 -127.36667 -1.6441566e-08 -5.1996964e-08 -4.9766256e-08 5.243852e-08 -127.36667 0 1514022 -127.36667 -127.36667 -4.4435382e-09 -2.3848625e-09 -4.9708286e-09 -5.9749236e-09 -127.36667 0 Loop time of 1.74559 on 1 procs for 798 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.366657027 -127.366665686 -127.366665686 Force two-norm initial, final = 0.0437836 1.8819e-11 Force max component initial, final = 0.0427478 1.23249e-11 Final line search alpha, max atom move = 1 1.23249e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5239 | 1.5239 | 1.5239 | 0.0 | 87.30 Neigh | 0.005111 | 0.005111 | 0.005111 | 0.0 | 0.29 Comm | 0.051122 | 0.051122 | 0.051122 | 0.0 | 2.93 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.05 Other | | 0.1644 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51614 ave 51614 max 51614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51614 Ave neighs/atom = 444.948 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 : 1514022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514022 -127.37868 -127.37868 -30.244625 13.263464 -7.1161414 -96.881198 -127.37868 0 1514100 -127.37889 -127.37889 0.65898411 0.92164926 0.7248679 0.33043516 -127.37889 0 1514200 -127.37889 -127.37889 -0.030654965 0.074629477 -0.049218442 -0.11737593 -127.37889 0 1514300 -127.3789 -127.3789 -0.15336888 -0.113409 -0.10763907 -0.23905857 -127.3789 0 1514400 -127.3789 -127.3789 -0.32557954 -0.22983041 -0.36883836 -0.37806986 -127.3789 0 1514500 -127.3789 -127.3789 1.424609e-05 0.019923408 -0.033449524 0.013568854 -127.3789 0 1514600 -127.3789 -127.3789 7.2783797e-05 5.1074785e-05 7.3954448e-05 9.3322159e-05 -127.3789 0 1514700 -127.3789 -127.3789 5.4507557e-07 9.3785236e-07 9.7270406e-07 -2.7532972e-07 -127.3789 0 1514800 -127.3789 -127.3789 6.0316527e-09 2.4955364e-08 -2.1912039e-08 1.5051633e-08 -127.3789 0 1514828 -127.3789 -127.3789 -1.6010407e-10 -2.7554166e-09 -5.7325468e-10 2.8483591e-09 -127.3789 0 Loop time of 1.57674 on 1 procs for 806 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 = -127.378677876 -127.378895179 -127.378895179 Force two-norm initial, final = 0.207089 1.11744e-11 Force max component initial, final = 0.19984 5.87541e-12 Final line search alpha, max atom move = 1 5.87541e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.33 | 1.33 | 1.33 | 0.0 | 84.35 Neigh | 0.04241 | 0.04241 | 0.04241 | 0.0 | 2.69 Comm | 0.073032 | 0.073032 | 0.073032 | 0.0 | 4.63 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.05 Other | | 0.1303 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51670 ave 51670 max 51670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51670 Ave neighs/atom = 445.431 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 : 1514828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514828 -127.40027 -127.40027 -55.184424 20.628754 -12.721879 -173.46015 -127.40027 0 1514900 -127.40097 -127.40097 -4.4658032 -4.9673977 -7.0394084 -1.3906034 -127.40097 0 1515000 -127.40098 -127.40098 0.11366526 1.1043005 0.26887786 -1.0321826 -127.40098 0 1515100 -127.40098 -127.40098 0.073554393 0.30960431 -0.045461581 -0.043479545 -127.40098 0 1515200 -127.40098 -127.40098 -0.018464871 -0.037478211 -0.022381956 0.0044655528 -127.40098 0 1515300 -127.40098 -127.40098 -7.9551476e-05 0.00025835889 0.00044296784 -0.00093998117 -127.40098 0 1515400 -127.40098 -127.40098 -7.9015364e-05 -7.8099772e-05 -8.6438395e-05 -7.2507926e-05 -127.40098 0 1515500 -127.40098 -127.40098 -1.522487e-07 -2.1778232e-06 -1.4375123e-06 3.1585894e-06 -127.40098 0 1515600 -127.40098 -127.40098 -1.0490688e-08 -1.3979796e-08 -1.5328451e-08 -2.1638174e-09 -127.40098 0 1515700 -127.40098 -127.40098 -9.2377285e-09 6.5488948e-09 -1.0010986e-08 -2.4251094e-08 -127.40098 0 1515800 -127.40098 -127.40098 -4.6210508e-09 6.8661508e-10 -7.9726117e-09 -6.5771557e-09 -127.40098 0 1515900 -127.40098 -127.40098 -5.6670692e-09 -1.1545526e-08 1.3551338e-09 -6.8108157e-09 -127.40098 0 1515907 -127.40098 -127.40098 1.3396089e-09 1.2046876e-09 1.6930427e-09 1.1210963e-09 -127.40098 0 Loop time of 2.31196 on 1 procs for 1079 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 = -127.400272581 -127.400979171 -127.400979171 Force two-norm initial, final = 0.369916 5.14593e-12 Force max component initial, final = 0.357771 3.4915e-12 Final line search alpha, max atom move = 1 3.4915e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9112 | 1.9112 | 1.9112 | 0.0 | 82.66 Neigh | 0.054684 | 0.054684 | 0.054684 | 0.0 | 2.37 Comm | 0.075034 | 0.075034 | 0.075034 | 0.0 | 3.25 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.05 Other | | 0.2697 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51686 ave 51686 max 51686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51686 Ave neighs/atom = 445.569 Neighbor list builds = 57 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515907 -127.43159 -127.43159 -81.001173 26.121879 -19.992332 -249.13307 -127.43159 0 1516000 -127.43304 -127.43304 1.2667378 2.1175325 -0.021858836 1.7045398 -127.43304 0 1516100 -127.43306 -127.43306 -0.16303278 -0.2883984 -0.73951249 0.53881255 -127.43306 0 1516200 -127.43306 -127.43306 -0.34635612 -0.37600689 -0.5792395 -0.083821955 -127.43306 0 1516300 -127.43306 -127.43306 0.055706875 -0.0016410324 0.10716853 0.061593125 -127.43306 0 1516400 -127.43306 -127.43306 -0.020861703 0.061145683 -0.024488478 -0.099242314 -127.43306 0 1516500 -127.43306 -127.43306 0.074465477 0.10314887 0.074613632 0.045633929 -127.43306 0 1516600 -127.43306 -127.43306 -0.015679012 0.024479225 -0.054884835 -0.016631426 -127.43306 0 1516700 -127.43306 -127.43306 0.00017992971 -4.9528379e-05 0.00084620941 -0.0002568919 -127.43306 0 1516800 -127.43306 -127.43306 4.2782634e-05 5.4748506e-05 1.6547309e-05 5.7052087e-05 -127.43306 0 1516900 -127.43306 -127.43306 6.3835629e-08 -8.3504017e-07 5.128968e-07 5.1365026e-07 -127.43306 0 1516918 -127.43306 -127.43306 -5.5858528e-08 -4.9155091e-08 -1.0082625e-07 -1.7594246e-08 -127.43306 0 Loop time of 1.89793 on 1 procs for 1011 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 = -127.431589724 -127.433061106 -127.433061106 Force two-norm initial, final = 0.530604 2.67802e-10 Force max component initial, final = 0.513771 2.07885e-10 Final line search alpha, max atom move = 1 2.07885e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5412 | 1.5412 | 1.5412 | 0.0 | 81.21 Neigh | 0.10332 | 0.10332 | 0.10332 | 0.0 | 5.44 Comm | 0.062473 | 0.062473 | 0.062473 | 0.0 | 3.29 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.06 Other | | 0.1895 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51718 ave 51718 max 51718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51718 Ave neighs/atom = 445.845 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516918 -127.47276 -127.47276 -103.49261 32.567493 -23.705936 -319.3394 -127.47276 0 1517000 -127.47521 -127.47521 -0.69114754 -0.86119157 -0.61971578 -0.59253526 -127.47521 0 1517100 -127.47524 -127.47524 -0.098337257 -0.25951654 -0.030967664 -0.004527562 -127.47524 0 1517200 -127.47524 -127.47524 -0.056772683 -0.031322418 -0.07993946 -0.059056172 -127.47524 0 1517300 -127.47524 -127.47524 0.00071307301 0.0027221548 0.0014818143 -0.00206475 -127.47524 0 1517400 -127.47524 -127.47524 0.00058813254 0.00078687737 0.00083203612 0.00014548412 -127.47524 0 1517500 -127.47524 -127.47524 1.6737611e-05 2.2469426e-05 -0.00019781928 0.00022556269 -127.47524 0 1517600 -127.47524 -127.47524 1.5802383e-05 2.6245214e-06 3.4906945e-05 9.8756808e-06 -127.47524 0 1517700 -127.47524 -127.47524 -2.0257422e-08 -1.8856295e-07 5.7377943e-08 7.0412745e-08 -127.47524 0 1517703 -127.47524 -127.47524 -1.4083965e-09 -5.5822867e-09 -5.6640753e-08 5.799785e-08 -127.47524 0 Loop time of 1.43209 on 1 procs for 785 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 = -127.472764346 -127.47524071 -127.47524071 Force two-norm initial, final = 0.679705 1.71845e-10 Force max component initial, final = 0.658403 1.19579e-10 Final line search alpha, max atom move = 1 1.19579e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.127 | 1.127 | 1.127 | 0.0 | 78.70 Neigh | 0.10507 | 0.10507 | 0.10507 | 0.0 | 7.34 Comm | 0.049214 | 0.049214 | 0.049214 | 0.0 | 3.44 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.06 Other | | 0.1497 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 446.103 Neighbor list builds = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517703 -127.52374 -127.52374 -125.13944 36.352339 -29.720109 -382.05054 -127.52374 0 1517800 -127.52735 -127.52735 -0.63941403 -2.7631321 1.8441123 -0.99922236 -127.52735 0 1517900 -127.52739 -127.52739 -0.36360893 0.22219789 0.19142 -1.5044447 -127.52739 0 1518000 -127.52739 -127.52739 0.41275378 0.52093748 0.45421211 0.26311173 -127.52739 0 1518100 -127.52739 -127.52739 -0.3338593 -0.32012607 -0.60826129 -0.073190561 -127.52739 0 1518200 -127.52739 -127.52739 -0.083144532 -0.12843913 0.012910445 -0.13390492 -127.52739 0 1518300 -127.52739 -127.52739 -0.026197174 -0.027974616 -0.011741926 -0.038874979 -127.52739 0 1518400 -127.52739 -127.52739 -0.017832201 -0.014654042 -0.0079466412 -0.03089592 -127.52739 0 1518500 -127.52739 -127.52739 -4.9919475e-05 -0.00010431265 6.0109498e-05 -0.00010555527 -127.52739 0 1518600 -127.52739 -127.52739 1.7760769e-09 1.7749892e-07 -7.2838003e-08 -9.9332687e-08 -127.52739 0 1518700 -127.52739 -127.52739 -7.360179e-10 -3.8623405e-09 1.3774531e-09 2.7683364e-10 -127.52739 0 1518772 -127.52739 -127.52739 1.2841889e-09 1.269265e-10 2.731921e-12 3.7229083e-09 -127.52739 0 Loop time of 2.02264 on 1 procs for 1069 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 = -127.523740744 -127.527386406 -127.527386406 Force two-norm initial, final = 0.81314 7.82316e-12 Force max component initial, final = 0.787468 7.67362e-12 Final line search alpha, max atom move = 1 7.67362e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6443 | 1.6443 | 1.6443 | 0.0 | 81.30 Neigh | 0.15106 | 0.15106 | 0.15106 | 0.0 | 7.47 Comm | 0.06138 | 0.06138 | 0.06138 | 0.0 | 3.03 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.05 Other | | 0.1645 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51762 ave 51762 max 51762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51762 Ave neighs/atom = 446.224 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518772 -127.58385 -127.58385 -142.66182 41.307125 -33.219564 -436.07303 -127.58385 0 1518800 -127.58825 -127.58825 4.9474156 5.8571248 23.765338 -14.780216 -127.58825 0 1518900 -127.5887 -127.5887 1.0656205 14.512495 -28.363096 17.047463 -127.5887 0 1519000 -127.58873 -127.58873 0.040584962 0.082104469 1.1754406 -1.1357901 -127.58873 0 1519100 -127.58873 -127.58873 -0.014175027 0.086915638 -0.033184648 -0.09625607 -127.58873 0 1519200 -127.58873 -127.58873 -0.0033134243 -0.013528847 -0.0078377569 0.011426331 -127.58873 0 1519300 -127.58873 -127.58873 0.00057805045 -0.0041696992 0.0090107139 -0.0031068634 -127.58873 0 1519400 -127.58873 -127.58873 -0.01155195 -0.016506945 -0.0053692981 -0.012779608 -127.58873 0 1519500 -127.58873 -127.58873 -0.0004281886 -0.0095906691 0.0083939567 -8.7853411e-05 -127.58873 0 1519600 -127.58873 -127.58873 -5.9139446e-08 -2.5739568e-07 5.3802216e-08 2.6175127e-08 -127.58873 0 1519700 -127.58873 -127.58873 -2.0361887e-09 -2.4094005e-08 1.1446373e-08 6.5390662e-09 -127.58873 0 1519797 -127.58873 -127.58873 8.4205744e-09 1.3701701e-09 1.2755237e-08 1.1136316e-08 -127.58873 0 Loop time of 1.83224 on 1 procs for 1025 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 = -127.583851679 -127.588732598 -127.588732598 Force two-norm initial, final = 0.928204 3.6194e-11 Force max component initial, final = 0.898503 2.62723e-11 Final line search alpha, max atom move = 1 2.62723e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4123 | 1.4123 | 1.4123 | 0.0 | 77.08 Neigh | 0.17098 | 0.17098 | 0.17098 | 0.0 | 9.33 Comm | 0.059073 | 0.059073 | 0.059073 | 0.0 | 3.22 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.06 Other | | 0.1887 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51762 ave 51762 max 51762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51762 Ave neighs/atom = 446.224 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 : 1519797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519797 -127.65161 -127.65161 -158.16142 41.517902 -35.896124 -480.10602 -127.65161 0 1519800 -127.65213 -127.65213 58.236091 -181.77035 -17.521955 374.00058 -127.65213 0 1519900 -127.65751 -127.65751 -2.3592341 -1.4263818 -3.1571317 -2.4941887 -127.65751 0 1520000 -127.65757 -127.65757 -0.33844228 -1.0501072 -0.12273949 0.15751989 -127.65757 0 1520100 -127.65758 -127.65758 -0.14987764 1.0642364 -0.0956743 -1.418195 -127.65758 0 1520200 -127.65758 -127.65758 0.02046179 -0.3113553 0.21898261 0.15375805 -127.65758 0 1520300 -127.65758 -127.65758 -0.0036341957 0.023051595 -0.0025973866 -0.031356796 -127.65758 0 1520400 -127.65758 -127.65758 0.0033440038 0.030147739 -0.00086396558 -0.019251761 -127.65758 0 1520500 -127.65758 -127.65758 0.030939844 0.033661148 0.072882106 -0.013723722 -127.65758 0 1520600 -127.65758 -127.65758 0.0037337222 0.0046534684 -0.00034442365 0.0068921217 -127.65758 0 1520653 -127.65758 -127.65758 -0.0023326813 -0.012430044 -0.0019999525 0.0074319526 -127.65758 0 Loop time of 1.64876 on 1 procs for 856 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 = -127.651605583 -127.657576422 -127.657576422 Force two-norm initial, final = 1.02086 3.06132e-05 Force max component initial, final = 0.988838 2.55876e-05 Final line search alpha, max atom move = 1 2.55876e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2991 | 1.2991 | 1.2991 | 0.0 | 78.79 Neigh | 0.15617 | 0.15617 | 0.15617 | 0.0 | 9.47 Comm | 0.049442 | 0.049442 | 0.049442 | 0.0 | 3.00 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.05 Other | | 0.143 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51839 ave 51839 max 51839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51839 Ave neighs/atom = 446.888 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520653 -127.72394 -127.72394 -163.86241 39.424275 -38.571204 -492.44031 -127.72394 0 1520700 -127.73016 -127.73016 -15.561792 -46.301188 2.3856265 -2.7698153 -127.73016 0 1520800 -127.73041 -127.73041 1.5444636 0.062100694 3.2359937 1.3352965 -127.73041 0 1520900 -127.73041 -127.73041 0.28481051 0.27506348 0.41972485 0.1596432 -127.73041 0 1521000 -127.73041 -127.73041 -0.35070119 -0.25790117 -0.8875531 0.093350694 -127.73041 0 1521100 -127.73041 -127.73041 -0.03289229 0.012518206 -0.11872943 0.0075343579 -127.73041 0 1521200 -127.73041 -127.73041 0.00029702698 -0.00023641344 -0.00047771589 0.0016052103 -127.73041 0 1521300 -127.73041 -127.73041 3.5950638e-05 -3.6809356e-05 -0.00015963917 0.00030430044 -127.73041 0 1521400 -127.73041 -127.73041 1.9830354e-06 -2.6690501e-07 4.1604287e-06 2.0555824e-06 -127.73041 0 1521498 -127.73041 -127.73041 1.7308873e-09 1.6733769e-09 1.7470712e-09 1.7722138e-09 -127.73041 0 Loop time of 2.21256 on 1 procs for 845 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 = -127.723935175 -127.730410435 -127.730410435 Force two-norm initial, final = 1.04739 6.50685e-12 Force max component initial, final = 1.0138 3.64872e-12 Final line search alpha, max atom move = 1 3.64872e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7504 | 1.7504 | 1.7504 | 0.0 | 79.11 Neigh | 0.16825 | 0.16825 | 0.16825 | 0.0 | 7.60 Comm | 0.077114 | 0.077114 | 0.077114 | 0.0 | 3.49 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.04 Other | | 0.2158 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521498 -127.79497 -127.79497 -156.97342 35.261887 -38.518609 -467.66353 -127.79497 0 1521500 -127.79526 -127.79526 -56.559305 -83.516924 -79.284608 -6.8763834 -127.79526 0 1521600 -127.80081 -127.80081 -11.237093 -13.795204 -8.4244783 -11.491597 -127.80081 0 1521700 -127.80092 -127.80092 -0.012266356 0.13365229 0.43510791 -0.60555926 -127.80092 0 1521800 -127.80092 -127.80092 -0.0010526798 -0.38911236 0.33992665 0.046027667 -127.80092 0 1521900 -127.80092 -127.80092 0.018510419 -0.014669331 0.033396143 0.036804445 -127.80092 0 1522000 -127.80092 -127.80092 0.007895327 -0.0052355221 0.025445662 0.0034758407 -127.80092 0 1522100 -127.80092 -127.80092 0.00031256549 0.00032816704 0.00074265315 -0.00013312371 -127.80092 0 1522200 -127.80092 -127.80092 0.0001536011 2.5789323e-05 0.00024411636 0.0001908976 -127.80092 0 1522300 -127.80092 -127.80092 4.212248e-10 4.6822505e-10 6.3660304e-10 1.5884633e-10 -127.80092 0 1522311 -127.80092 -127.80092 -1.4454327e-09 -2.1457571e-09 -1.3061168e-09 -8.8442432e-10 -127.80092 0 Loop time of 1.40093 on 1 procs for 813 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 = -127.794972109 -127.800917697 -127.800917697 Force two-norm initial, final = 0.994998 6.47959e-12 Force max component initial, final = 0.962376 4.4132e-12 Final line search alpha, max atom move = 1 4.4132e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0964 | 1.0964 | 1.0964 | 0.0 | 78.27 Neigh | 0.13177 | 0.13177 | 0.13177 | 0.0 | 9.41 Comm | 0.04951 | 0.04951 | 0.04951 | 0.0 | 3.53 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.06 Other | | 0.1222 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 138 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522311 -127.85555 -127.85555 -133.2361 24.551368 -31.609645 -392.65003 -127.85555 0 1522400 -127.85964 -127.85964 -2.7374528 -2.1720034 -0.13231448 -5.9080406 -127.85964 0 1522500 -127.85966 -127.85966 0.6524458 0.13255525 1.0586357 0.76614643 -127.85966 0 1522600 -127.85966 -127.85966 -0.19099506 -0.17364986 -0.21131891 -0.18801641 -127.85966 0 1522700 -127.85966 -127.85966 0.0045336032 0.13376809 -0.1706552 0.050487923 -127.85966 0 1522800 -127.85966 -127.85966 0.0020180883 0.0016165325 -0.00061138992 0.0050491223 -127.85966 0 1522900 -127.85966 -127.85966 0.00036399103 -3.7894336e-05 0.00048146686 0.00064840056 -127.85966 0 1523000 -127.85966 -127.85966 0.0051327765 0.0025702371 0.009111337 0.0037167554 -127.85966 0 1523100 -127.85966 -127.85966 2.6656054e-06 -3.2118445e-05 3.5116023e-05 4.9992378e-06 -127.85966 0 1523200 -127.85966 -127.85966 -2.3110031e-08 -3.9876027e-08 -3.0885215e-08 1.43115e-09 -127.85966 0 1523205 -127.85966 -127.85966 2.7520426e-09 2.3024098e-08 -6.5971293e-08 5.1203322e-08 -127.85966 0 Loop time of 1.63095 on 1 procs for 894 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 = -127.855547406 -127.859661269 -127.859661269 Force two-norm initial, final = 0.834292 1.83952e-10 Force max component initial, final = 0.807682 1.35667e-10 Final line search alpha, max atom move = 1 1.35667e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3397 | 1.3397 | 1.3397 | 0.0 | 82.14 Neigh | 0.088312 | 0.088312 | 0.088312 | 0.0 | 5.41 Comm | 0.054877 | 0.054877 | 0.054877 | 0.0 | 3.36 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.05 Other | | 0.147 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 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 : 1523205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523205 -127.89385 -127.89385 -82.135461 11.888787 -18.063683 -240.23149 -127.89385 0 1523300 -127.89535 -127.89535 -8.8890693 -11.408309 -6.5530517 -8.7058476 -127.89535 0 1523400 -127.89538 -127.89538 -1.5271927 -2.3903497 -0.62833973 -1.5628885 -127.89538 0 1523500 -127.89538 -127.89538 -0.48726299 -0.94005129 -0.61922879 0.09749112 -127.89538 0 1523600 -127.89538 -127.89538 0.18987004 0.23292006 0.097866804 0.23882327 -127.89538 0 1523700 -127.89538 -127.89538 -0.072798342 -0.057931475 -0.01309666 -0.14736689 -127.89538 0 1523800 -127.89538 -127.89538 -0.0031640724 -0.0014949276 -0.0027584745 -0.0052388151 -127.89538 0 1523900 -127.89538 -127.89538 -0.00028568906 0.00026826739 0.00021882179 -0.0013441563 -127.89538 0 1523933 -127.89538 -127.89538 5.5194091e-06 7.1186752e-06 2.9189372e-06 6.5206149e-06 -127.89538 0 Loop time of 1.49207 on 1 procs for 728 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -127.893850028 -127.895381339 -127.895381339 Force two-norm initial, final = 0.510205 7.55864e-07 Force max component initial, final = 0.493996 1.47973e-07 Final line search alpha, max atom move = 0.5 7.39864e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.166 | 1.166 | 1.166 | 0.0 | 78.15 Neigh | 0.10782 | 0.10782 | 0.10782 | 0.0 | 7.23 Comm | 0.055621 | 0.055621 | 0.055621 | 0.0 | 3.73 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.05 Other | | 0.1617 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523933 -127.89947 -127.89947 -9.0520549 -1.3746344 2.3199775 -28.101508 -127.89947 0 1524000 -127.89949 -127.89949 0.15104565 -0.05323643 0.45088656 0.055486822 -127.89949 0 1524100 -127.89949 -127.89949 -0.066681635 -0.088279523 -0.17209231 0.060326926 -127.89949 0 1524170 -127.89949 -127.89949 0.0004997888 0.00064864333 -0.00056405991 0.001414783 -127.89949 0 Loop time of 0.390289 on 1 procs for 237 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 = -127.899468899 -127.899489689 -127.899489689 Force two-norm initial, final = 0.0598061 6.19401e-06 Force max component initial, final = 0.057775 2.90873e-06 Final line search alpha, max atom move = 1 2.90873e-06 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32031 | 0.32031 | 0.32031 | 0.0 | 82.07 Neigh | 0.01604 | 0.01604 | 0.01604 | 0.0 | 4.11 Comm | 0.014267 | 0.014267 | 0.014267 | 0.0 | 3.66 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.06 Other | | 0.03938 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1524170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524170 -127.87012 -127.87012 69.53845 -18.785571 23.317981 204.08294 -127.87012 0 1524200 -127.87104 -127.87104 11.394211 -10.974593 32.834273 12.322953 -127.87104 0 1524300 -127.87113 -127.87113 0.42147239 -1.1201991 2.4759596 -0.091343299 -127.87113 0 1524400 -127.87113 -127.87113 0.23253055 0.77950593 -0.51864312 0.43672883 -127.87113 0 1524500 -127.87113 -127.87113 -0.069956754 0.043997315 -0.22883242 -0.025035156 -127.87113 0 1524600 -127.87113 -127.87113 -0.0090635195 0.055004045 -0.049932251 -0.032262352 -127.87113 0 1524700 -127.87113 -127.87113 -0.00014984367 -0.0013364213 0.001161683 -0.00027479269 -127.87113 0 1524734 -127.87113 -127.87113 -1.1434044e-05 -2.9490322e-06 -2.0834679e-05 -1.051842e-05 -127.87113 0 Loop time of 1.60116 on 1 procs for 564 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.87012462 -127.871134129 -127.871134129 Force two-norm initial, final = 0.436167 7.76973e-08 Force max component initial, final = 0.419574 4.28387e-08 Final line search alpha, max atom move = 1 4.28387e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2666 | 1.2666 | 1.2666 | 0.0 | 79.10 Neigh | 0.11484 | 0.11484 | 0.11484 | 0.0 | 7.17 Comm | 0.071214 | 0.071214 | 0.071214 | 0.0 | 4.45 Output | 0.015773 | 0.015773 | 0.015773 | 0.0 | 0.99 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.04 Other | | 0.1322 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 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 : 1524734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524734 -127.81405 -127.81405 133.03098 -38.349312 40.200252 397.24201 -127.81405 0 1524800 -127.81763 -127.81763 -13.62056 -24.829237 -16.514046 0.4816019 -127.81763 0 1524900 -127.81773 -127.81773 -1.8080472 -3.8063975 -2.7682779 1.1505338 -127.81773 0 1525000 -127.81773 -127.81773 0.04513138 0.15171941 0.059542701 -0.075867976 -127.81773 0 1525100 -127.81773 -127.81773 0.096556657 0.28626254 -0.13971481 0.14312224 -127.81773 0 1525200 -127.81773 -127.81773 0.004232776 0.0059797331 -0.013305422 0.020024017 -127.81773 0 1525300 -127.81773 -127.81773 0.00014606669 -0.00021376012 0.00067073893 -1.8778738e-05 -127.81773 0 1525400 -127.81773 -127.81773 1.5420884e-05 1.2722668e-05 1.6398931e-05 1.7141053e-05 -127.81773 0 1525500 -127.81773 -127.81773 7.2666762e-09 6.7106016e-08 1.0140803e-07 -1.4671402e-07 -127.81773 0 1525600 -127.81773 -127.81773 -1.200938e-08 -1.1900358e-08 -2.2737829e-08 -1.3899515e-09 -127.81773 0 1525622 -127.81773 -127.81773 -4.9904308e-10 -1.540326e-09 -1.3498806e-10 1.7818478e-10 -127.81773 0 Loop time of 1.42887 on 1 procs for 888 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 = -127.814049548 -127.817733562 -127.817733562 Force two-norm initial, final = 0.848481 4.43572e-12 Force max component initial, final = 0.816811 3.16859e-12 Final line search alpha, max atom move = 1 3.16859e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1341 | 1.1341 | 1.1341 | 0.0 | 79.37 Neigh | 0.11665 | 0.11665 | 0.11665 | 0.0 | 8.16 Comm | 0.049918 | 0.049918 | 0.049918 | 0.0 | 3.49 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.06 Other | | 0.1271 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 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 : 1525622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525622 -127.74444 -127.74444 175.73814 -45.412652 50.629681 521.9974 -127.74444 0 1525700 -127.75035 -127.75035 -12.625143 -3.3040277 -15.952931 -18.61847 -127.75035 0 1525800 -127.75047 -127.75047 -0.094358549 -0.21259383 0.069695102 -0.14017692 -127.75047 0 1525900 -127.75047 -127.75047 -0.37866132 -0.45059775 -0.007307851 -0.67807836 -127.75047 0 1526000 -127.75047 -127.75047 -0.022591124 0.071838765 0.030779303 -0.17039144 -127.75047 0 1526100 -127.75047 -127.75047 0.0060069562 0.0053996586 0.0016612449 0.010959965 -127.75047 0 1526200 -127.75047 -127.75047 0.00064145765 0.0045808372 -0.00073111196 -0.0019253523 -127.75047 0 1526300 -127.75047 -127.75047 0.00059535202 0.00056797003 0.00055321035 0.00066487568 -127.75047 0 1526400 -127.75047 -127.75047 -8.8649039e-07 -4.5079237e-06 -3.2856439e-06 5.1340964e-06 -127.75047 0 1526407 -127.75047 -127.75047 1.8040227e-08 -9.044402e-08 2.7594185e-08 1.1697051e-07 -127.75047 0 Loop time of 1.67528 on 1 procs for 785 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 = -127.744438669 -127.750472204 -127.750472204 Force two-norm initial, final = 1.11304 1.58428e-09 Force max component initial, final = 1.07365 3.23691e-10 Final line search alpha, max atom move = 1 3.23691e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3525 | 1.3525 | 1.3525 | 0.0 | 80.73 Neigh | 0.15347 | 0.15347 | 0.15347 | 0.0 | 9.16 Comm | 0.057089 | 0.057089 | 0.057089 | 0.0 | 3.41 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.05 Other | | 0.1113 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 Neighbor list builds = 117 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526407 -127.67229 -127.67229 189.44072 -53.566085 54.402955 567.48528 -127.67229 0 1526500 -127.67918 -127.67918 4.9309728 -1.2421196 8.226837 7.808201 -127.67918 0 1526600 -127.67921 -127.67921 -0.11830131 0.47483886 -1.3322251 0.50248235 -127.67921 0 1526700 -127.67921 -127.67921 0.19374388 0.1308589 1.5652719 -1.1148991 -127.67921 0 1526800 -127.67921 -127.67921 0.050379914 0.041461607 0.0012146656 0.10846347 -127.67921 0 1526900 -127.67921 -127.67921 -0.00064676771 0.0086073015 -0.013904178 0.0033565734 -127.67921 0 1527000 -127.67921 -127.67921 0.00032400265 -0.0080208671 0.0074238248 0.0015690502 -127.67921 0 1527100 -127.67921 -127.67921 -0.00055130855 -0.0026295627 0.0017522471 -0.0007766101 -127.67921 0 1527165 -127.67921 -127.67921 -2.2973728e-05 0.00055396479 -0.00062480724 1.9212685e-06 -127.67921 0 Loop time of 1.77547 on 1 procs for 758 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 = -127.672291961 -127.679210137 -127.679210137 Force two-norm initial, final = 1.2104 1.86935e-06 Force max component initial, final = 1.16765 1.28605e-06 Final line search alpha, max atom move = 1 1.28605e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3926 | 1.3926 | 1.3926 | 0.0 | 78.43 Neigh | 0.098322 | 0.098322 | 0.098322 | 0.0 | 5.54 Comm | 0.098341 | 0.098341 | 0.098341 | 0.0 | 5.54 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.04 Other | | 0.1853 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527165 -127.71903 -127.71903 -99.340396 -20.64097 15.390957 -292.77118 -127.71903 0 1527200 -127.72108 -127.72108 4.7908469 5.9168827 7.9330629 0.52259502 -127.72108 0 1527300 -127.7212 -127.7212 0.10319549 -0.34576393 -0.49536842 1.1507188 -127.7212 0 1527400 -127.72121 -127.72121 -0.1086034 -0.032473519 0.054610925 -0.3479476 -127.72121 0 1527500 -127.72121 -127.72121 -0.30706486 -0.2766317 -1.3045577 0.65999477 -127.72121 0 1527600 -127.72121 -127.72121 0.14531675 0.18122373 0.13604145 0.11868506 -127.72121 0 1527700 -127.72121 -127.72121 -4.5314467e-05 7.7755392e-05 -0.00036710045 0.00015340166 -127.72121 0 1527800 -127.72121 -127.72121 -2.4166979e-06 -2.389948e-05 1.351909e-05 3.1302964e-06 -127.72121 0 1527900 -127.72121 -127.72121 2.4680278e-07 3.8214221e-07 1.2205182e-07 2.3621431e-07 -127.72121 0 1527989 -127.72121 -127.72121 1.2607297e-09 7.1088295e-10 5.6455283e-10 2.5067533e-09 -127.72121 0 Loop time of 1.43143 on 1 procs for 824 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 = -127.71903255 -127.721209658 -127.721209658 Force two-norm initial, final = 0.621307 9.35872e-12 Force max component initial, final = 0.602657 5.16019e-12 Final line search alpha, max atom move = 1 5.16019e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0979 | 1.0979 | 1.0979 | 0.0 | 76.70 Neigh | 0.131 | 0.131 | 0.131 | 0.0 | 9.15 Comm | 0.071492 | 0.071492 | 0.071492 | 0.0 | 4.99 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.06 Other | | 0.1301 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51773 ave 51773 max 51773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51773 Ave neighs/atom = 446.319 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 : 1527989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527989 -127.64838 -127.64838 176.48944 -62.316087 60.492359 531.29205 -127.64838 0 1528000 -127.65327 -127.65327 -81.512875 -109.62373 -111.39951 -23.51538 -127.65327 0 1528100 -127.65438 -127.65438 -10.179872 -12.773743 -3.0059537 -14.759917 -127.65438 0 1528200 -127.65446 -127.65446 -1.1963151 -2.6294377 -1.6153321 0.6558246 -127.65446 0 1528300 -127.65446 -127.65446 -0.011147388 0.04697691 -0.048404755 -0.03201432 -127.65446 0 1528400 -127.65446 -127.65446 -0.039211033 -0.01669436 -0.16543828 0.064499544 -127.65446 0 1528500 -127.65446 -127.65446 -0.0049149824 -0.013600524 -0.013498315 0.012353891 -127.65446 0 1528600 -127.65446 -127.65446 0.00036255921 -0.00077630919 0.00099449653 0.00086949029 -127.65446 0 1528700 -127.65446 -127.65446 -2.5899218e-06 -2.5802561e-06 -2.6011734e-06 -2.5883358e-06 -127.65446 0 1528788 -127.65446 -127.65446 -1.718388e-09 -2.2818893e-09 -1.8941814e-09 -9.7909315e-10 -127.65446 0 Loop time of 1.71626 on 1 procs for 799 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 = -127.648377479 -127.65446211 -127.65446211 Force two-norm initial, final = 1.1378 1.09554e-11 Force max component initial, final = 1.09337 4.69841e-12 Final line search alpha, max atom move = 1 4.69841e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.363 | 1.363 | 1.363 | 0.0 | 79.41 Neigh | 0.10265 | 0.10265 | 0.10265 | 0.0 | 5.98 Comm | 0.077519 | 0.077519 | 0.077519 | 0.0 | 4.52 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.05 Other | | 0.1721 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51805 ave 51805 max 51805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51805 Ave neighs/atom = 446.595 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 : 1528788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528788 -127.58834 -127.58834 163.62244 -56.723469 53.721566 493.86922 -127.58834 0 1528800 -127.59253 -127.59253 3.2378063 -10.646659 -5.2838003 25.643878 -127.59253 0 1528900 -127.59352 -127.59352 -0.84907098 -4.0616158 -2.7417633 4.2561662 -127.59352 0 1529000 -127.59353 -127.59353 1.0768509 0.22124224 1.3836454 1.6256649 -127.59353 0 1529100 -127.59353 -127.59353 -0.34644637 -1.3722748 0.25407081 0.07886486 -127.59353 0 1529200 -127.59353 -127.59353 -0.017798698 0.091079039 -0.049428985 -0.095046149 -127.59353 0 1529300 -127.59353 -127.59353 0.059200282 0.066435484 0.04269246 0.068472901 -127.59353 0 1529400 -127.59353 -127.59353 -0.00031815168 -0.0017414857 0.00024711063 0.00053992003 -127.59353 0 1529500 -127.59353 -127.59353 2.8501346e-05 1.8609624e-06 2.9712667e-05 5.3930409e-05 -127.59353 0 1529600 -127.59353 -127.59353 3.900157e-09 5.0948788e-08 -6.7287288e-09 -3.2519588e-08 -127.59353 0 1529655 -127.59353 -127.59353 -3.6659619e-09 -4.317327e-09 -2.44786e-09 -4.2326986e-09 -127.59353 0 Loop time of 1.72327 on 1 procs for 867 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 = -127.588341494 -127.593533391 -127.593533391 Force two-norm initial, final = 1.05647 1.44985e-11 Force max component initial, final = 1.01676 8.89252e-12 Final line search alpha, max atom move = 1 8.89252e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3608 | 1.3608 | 1.3608 | 0.0 | 78.96 Neigh | 0.1311 | 0.1311 | 0.1311 | 0.0 | 7.61 Comm | 0.048087 | 0.048087 | 0.048087 | 0.0 | 2.79 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.05 Other | | 0.1823 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51781 ave 51781 max 51781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51781 Ave neighs/atom = 446.388 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 : 1529655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529655 -127.53698 -127.53698 141.98931 -49.316787 44.923495 430.36122 -127.53698 0 1529700 -127.54071 -127.54071 -47.507817 7.3913708 -83.549544 -66.365279 -127.54071 0 1529800 -127.54091 -127.54091 -1.1531225 0.62700946 0.19318703 -4.2795641 -127.54091 0 1529900 -127.54092 -127.54092 0.069039716 0.094064138 0.02883412 0.084220891 -127.54092 0 1530000 -127.54092 -127.54092 0.011279672 0.13536131 -0.024831675 -0.076690619 -127.54092 0 1530100 -127.54092 -127.54092 0.00035188419 0.00032507644 0.0003999579 0.00033061823 -127.54092 0 1530200 -127.54092 -127.54092 -5.1629178e-07 -6.0890506e-07 -7.1603077e-07 -2.2393952e-07 -127.54092 0 1530300 -127.54092 -127.54092 -9.8127969e-09 -6.0307432e-09 3.4403844e-08 -5.7811491e-08 -127.54092 0 1530400 -127.54092 -127.54092 -7.8262096e-09 -7.9807237e-09 -1.0409174e-08 -5.088731e-09 -127.54092 0 Loop time of 1.66933 on 1 procs for 745 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 = -127.536983261 -127.540920997 -127.540920997 Force two-norm initial, final = 0.920007 2.97695e-11 Force max component initial, final = 0.886351 2.14447e-11 Final line search alpha, max atom move = 1 2.14447e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3763 | 1.3763 | 1.3763 | 0.0 | 82.45 Neigh | 0.094415 | 0.094415 | 0.094415 | 0.0 | 5.66 Comm | 0.043169 | 0.043169 | 0.043169 | 0.0 | 2.59 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.04 Other | | 0.1546 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51716 ave 51716 max 51716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51716 Ave neighs/atom = 445.828 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530400 -127.49526 -127.49526 115.97306 -41.133455 36.20288 352.84977 -127.49526 0 1530500 -127.49792 -127.49792 -0.33535173 6.9175033 -6.1594824 -1.7640761 -127.49792 0 1530600 -127.49793 -127.49793 0.20407718 0.050298647 0.14996482 0.41196808 -127.49793 0 1530700 -127.49793 -127.49793 -0.011127406 0.030824704 -0.17072519 0.10651826 -127.49793 0 1530800 -127.49793 -127.49793 0.035145257 0.039308912 -0.0040150069 0.070141866 -127.49793 0 1530900 -127.49793 -127.49793 0.023211402 0.0085187593 0.05465939 0.0064560585 -127.49793 0 1531000 -127.49793 -127.49793 -0.077939912 -0.050570224 -0.081945846 -0.10130367 -127.49793 0 1531100 -127.49793 -127.49793 -0.00042827538 0.0012833587 0.0001540334 -0.0027222183 -127.49793 0 1531200 -127.49793 -127.49793 -7.8451348e-07 -2.263488e-05 -8.3850323e-06 2.8666372e-05 -127.49793 0 1531251 -127.49793 -127.49793 4.8612918e-09 -6.3106447e-10 1.3259689e-08 1.9552514e-09 -127.49793 0 Loop time of 1.69066 on 1 procs for 851 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 = -127.495259716 -127.497926691 -127.497926691 Force two-norm initial, final = 0.7543 3.64998e-10 Force max component initial, final = 0.726959 6.65711e-11 Final line search alpha, max atom move = 1 6.65711e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3484 | 1.3484 | 1.3484 | 0.0 | 79.76 Neigh | 0.10464 | 0.10464 | 0.10464 | 0.0 | 6.19 Comm | 0.057452 | 0.057452 | 0.057452 | 0.0 | 3.40 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.06 Other | | 0.1789 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51740 ave 51740 max 51740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51740 Ave neighs/atom = 446.034 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 : 1531251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531251 -127.46339 -127.46339 88.090273 -32.971684 27.027344 270.21516 -127.46339 0 1531300 -127.46488 -127.46488 0.70775249 -1.3070339 3.8397644 -0.40947306 -127.46488 0 1531400 -127.46496 -127.46496 4.1683757 4.5948432 0.62893065 7.2813534 -127.46496 0 1531500 -127.46497 -127.46497 -0.092323553 0.15888952 -0.48355103 0.047690855 -127.46497 0 1531600 -127.46497 -127.46497 -0.14091842 0.0053402348 -0.15785112 -0.27024438 -127.46497 0 1531700 -127.46497 -127.46497 0.0022319184 0.00056087633 0.0003979334 0.0057369456 -127.46497 0 1531800 -127.46497 -127.46497 -0.00035510117 -0.0031119805 -0.0015715704 0.0036182474 -127.46497 0 1531900 -127.46497 -127.46497 -4.5218784e-05 -0.0001104765 -9.7159832e-06 -1.5463867e-05 -127.46497 0 1532000 -127.46497 -127.46497 4.1203134e-08 -1.1249662e-06 1.6228049e-06 -3.7422924e-07 -127.46497 0 1532100 -127.46497 -127.46497 -1.4606382e-10 1.2822546e-10 -1.412314e-10 -4.2518551e-10 -127.46497 0 1532110 -127.46497 -127.46497 1.1226832e-09 5.2207333e-10 2.0036077e-09 8.4236852e-10 -127.46497 0 Loop time of 1.93762 on 1 procs for 859 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 = -127.463386225 -127.464966565 -127.464966565 Force two-norm initial, final = 0.577812 4.79524e-12 Force max component initial, final = 0.55687 4.12995e-12 Final line search alpha, max atom move = 1 4.12995e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5309 | 1.5309 | 1.5309 | 0.0 | 79.01 Neigh | 0.12937 | 0.12937 | 0.12937 | 0.0 | 6.68 Comm | 0.069346 | 0.069346 | 0.069346 | 0.0 | 3.58 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.05 Other | | 0.2068 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 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 : 1532110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532110 -127.44145 -127.44145 61.46024 -24.912761 19.345911 189.94757 -127.44145 0 1532200 -127.44221 -127.44221 -0.39299397 -1.3818491 1.2814947 -1.0786275 -127.44221 0 1532300 -127.44222 -127.44222 0.089256086 -0.16452013 0.33085425 0.10143414 -127.44222 0 1532400 -127.44222 -127.44222 0.078451366 0.22690732 -0.066236118 0.074682894 -127.44222 0 1532500 -127.44222 -127.44222 -0.02196305 -0.029845254 -0.016500195 -0.019543701 -127.44222 0 1532600 -127.44222 -127.44222 -0.00019402263 0.00039386199 -0.0003093664 -0.00066656347 -127.44222 0 1532700 -127.44222 -127.44222 -1.5224011e-05 -7.247786e-05 4.2029643e-06 2.2602864e-05 -127.44222 0 1532800 -127.44222 -127.44222 -2.3312941e-08 3.6469312e-08 -4.993595e-08 -5.6472186e-08 -127.44222 0 1532801 -127.44222 -127.44222 1.0539468e-07 2.1943433e-07 -4.9024205e-07 5.8699175e-07 -127.44222 0 Loop time of 1.51743 on 1 procs for 691 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 = -127.44144934 -127.442216779 -127.442216779 Force two-norm initial, final = 0.406302 1.64287e-09 Force max component initial, final = 0.391539 1.20996e-09 Final line search alpha, max atom move = 1 1.20996e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 79.95 Neigh | 0.080714 | 0.080714 | 0.080714 | 0.0 | 5.32 Comm | 0.066577 | 0.066577 | 0.066577 | 0.0 | 4.39 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.05 Other | | 0.156 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51708 ave 51708 max 51708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51708 Ave neighs/atom = 445.759 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 : 1532801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532801 -127.42939 -127.42939 34.222425 -10.528167 10.132432 103.06301 -127.42939 0 1532900 -127.42962 -127.42962 0.18581758 -0.34189049 -0.32039602 1.2197392 -127.42962 0 1533000 -127.42963 -127.42963 -0.11083474 -0.061470331 -0.25174903 -0.019284857 -127.42963 0 1533100 -127.42963 -127.42963 -0.009888158 -0.074262118 0.098391717 -0.053794073 -127.42963 0 1533200 -127.42963 -127.42963 0.00073572352 -0.00017525259 0.0013366648 0.0010457583 -127.42963 0 1533300 -127.42963 -127.42963 0.00060623158 0.00045384067 0.00038896804 0.00097588604 -127.42963 0 1533400 -127.42963 -127.42963 6.5021005e-06 7.8504164e-06 1.0300324e-05 1.3555611e-06 -127.42963 0 1533500 -127.42963 -127.42963 -1.0405744e-07 -9.0407542e-08 1.6109755e-07 -3.8286234e-07 -127.42963 0 1533600 -127.42963 -127.42963 -5.7147303e-08 -2.3142107e-08 -9.6065991e-08 -5.2233811e-08 -127.42963 0 1533647 -127.42963 -127.42963 1.0752539e-09 2.5322129e-09 2.611257e-09 -1.9177083e-09 -127.42963 0 Loop time of 1.44652 on 1 procs for 846 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 = -127.429391919 -127.429627253 -127.429627253 Force two-norm initial, final = 0.219838 9.12673e-12 Force max component initial, final = 0.212478 5.38389e-12 Final line search alpha, max atom move = 1 5.38389e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2024 | 1.2024 | 1.2024 | 0.0 | 83.13 Neigh | 0.054127 | 0.054127 | 0.054127 | 0.0 | 3.74 Comm | 0.048311 | 0.048311 | 0.048311 | 0.0 | 3.34 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.06 Other | | 0.1406 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 445.897 Neighbor list builds = 51 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 : 1533647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533647 -127.42711 -127.42711 7.1386462 -2.7544206 3.1091721 21.061187 -127.42711 0 1533700 -127.42712 -127.42712 -1.1973937 -1.4520714 -0.46677423 -1.6733354 -127.42712 0 1533800 -127.42712 -127.42712 0.11380687 0.20863647 -0.031625299 0.16440945 -127.42712 0 1533900 -127.42712 -127.42712 0.10275368 0.12394976 0.03599015 0.14832114 -127.42712 0 1534000 -127.42712 -127.42712 0.014624776 0.11168512 -0.10473632 0.036925524 -127.42712 0 1534100 -127.42712 -127.42712 0.0016701401 -0.0020815031 0.0087347754 -0.0016428519 -127.42712 0 1534200 -127.42712 -127.42712 -8.2131132e-05 3.9407274e-05 -0.00014451819 -0.00014128248 -127.42712 0 1534300 -127.42712 -127.42712 -1.9807532e-07 -1.7163722e-07 -3.6338343e-07 -5.9205321e-08 -127.42712 0 1534400 -127.42712 -127.42712 -3.3319106e-09 -2.4379625e-09 -2.9085411e-09 -4.6492283e-09 -127.42712 0 1534447 -127.42712 -127.42712 4.8818243e-09 9.0904009e-09 -3.8600752e-09 9.4151472e-09 -127.42712 0 Loop time of 1.34567 on 1 procs for 800 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 = -127.427112042 -127.427121871 -127.427121871 Force two-norm initial, final = 0.0452884 2.9974e-11 Force max component initial, final = 0.0434243 1.94123e-11 Final line search alpha, max atom move = 1 1.94123e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.144 | 1.144 | 1.144 | 0.0 | 85.01 Neigh | 0.020912 | 0.020912 | 0.020912 | 0.0 | 1.55 Comm | 0.044412 | 0.044412 | 0.044412 | 0.0 | 3.30 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.07 Other | | 0.1353 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51701 ave 51701 max 51701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51701 Ave neighs/atom = 445.698 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 : 1534447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534447 -127.43462 -127.43462 -20.285883 6.8558898 -6.1948298 -61.518708 -127.43462 0 1534500 -127.4347 -127.4347 1.7844427 1.500998 -3.6603554 7.5126855 -127.4347 0 1534600 -127.4347 -127.4347 0.10804009 0.29195013 -0.034794918 0.066965048 -127.4347 0 1534700 -127.4347 -127.4347 -0.13256025 -0.1370719 -0.35001725 0.089408393 -127.4347 0 1534800 -127.4347 -127.4347 -0.082104397 0.63120428 -0.88795991 0.010442447 -127.4347 0 1534900 -127.4347 -127.4347 0.0027724687 -0.0061304139 0.0064583957 0.0079894243 -127.4347 0 1535000 -127.4347 -127.4347 -0.001126517 -0.0032520752 0.0023610045 -0.0024884804 -127.4347 0 1535100 -127.4347 -127.4347 0.00052769419 0.0067898587 -0.0032040901 -0.0020026861 -127.4347 0 1535200 -127.4347 -127.4347 -0.00057266891 -6.2247761e-05 -5.9283453e-05 -0.0015964755 -127.4347 0 1535300 -127.4347 -127.4347 1.5427716e-08 2.1228979e-07 -6.3448933e-08 -1.025577e-07 -127.4347 0 1535392 -127.4347 -127.4347 4.5674864e-09 6.5625028e-09 7.0119449e-10 6.438762e-09 -127.4347 0 Loop time of 1.67808 on 1 procs for 945 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 = -127.434621407 -127.434704742 -127.434704742 Force two-norm initial, final = 0.131183 2.02279e-11 Force max component initial, final = 0.126843 1.35301e-11 Final line search alpha, max atom move = 1 1.35301e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4115 | 1.4115 | 1.4115 | 0.0 | 84.12 Neigh | 0.063392 | 0.063392 | 0.063392 | 0.0 | 3.78 Comm | 0.046541 | 0.046541 | 0.046541 | 0.0 | 2.77 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.05 Other | | 0.1555 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51709 ave 51709 max 51709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51709 Ave neighs/atom = 445.767 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 : 1535392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535392 -127.45198 -127.45198 -43.522533 20.195321 -13.79953 -136.96339 -127.45198 0 1535400 -127.45228 -127.45228 6.1519102 -8.2479394 6.8417826 19.861888 -127.45228 0 1535500 -127.45241 -127.45241 -0.19748523 -0.22449875 -0.05255202 -0.31540491 -127.45241 0 1535600 -127.45242 -127.45242 -0.036407377 0.26884242 -0.062795263 -0.31526929 -127.45242 0 1535700 -127.45242 -127.45242 0.074687203 0.091793981 -0.023300839 0.15556847 -127.45242 0 1535800 -127.45242 -127.45242 0.00017148163 0.00093572701 -0.00087926453 0.00045798241 -127.45242 0 1535900 -127.45242 -127.45242 -9.8344889e-05 -0.00011405616 -9.8798488e-05 -8.218002e-05 -127.45242 0 1536000 -127.45242 -127.45242 -2.2072471e-07 -2.0687867e-07 -1.7629704e-07 -2.7899842e-07 -127.45242 0 1536068 -127.45242 -127.45242 -1.0956005e-08 -6.3901717e-09 -9.7574051e-09 -1.6720437e-08 -127.45242 0 Loop time of 1.22721 on 1 procs for 676 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 = -127.451981456 -127.452419833 -127.452419833 Force two-norm initial, final = 0.293752 4.47325e-11 Force max component initial, final = 0.282382 3.44733e-11 Final line search alpha, max atom move = 1 3.44733e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 83.18 Neigh | 0.059343 | 0.059343 | 0.059343 | 0.0 | 4.84 Comm | 0.039169 | 0.039169 | 0.039169 | 0.0 | 3.19 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.06 Other | | 0.1071 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51741 ave 51741 max 51741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51741 Ave neighs/atom = 446.043 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536068 -127.47919 -127.47919 -70.943439 25.206674 -21.338234 -216.69876 -127.47919 0 1536100 -127.4802 -127.4802 -5.2922042 -8.4728888 0.2505978 -7.6543216 -127.4802 0 1536200 -127.48027 -127.48027 0.45098771 1.5675597 -0.98988617 0.77528962 -127.48027 0 1536300 -127.48028 -127.48028 -0.041420968 -0.795532 0.2200645 0.45120459 -127.48028 0 1536400 -127.48028 -127.48028 0.00077802054 0.0054604234 -0.0002797424 -0.0028466194 -127.48028 0 1536500 -127.48028 -127.48028 3.1614777e-05 0.00048634766 -0.00039827896 6.7756312e-06 -127.48028 0 1536600 -127.48028 -127.48028 3.2992987e-07 4.3381337e-07 2.5586115e-07 3.0011508e-07 -127.48028 0 1536684 -127.48028 -127.48028 -2.7749411e-08 1.411518e-08 -5.5018331e-08 -4.2345082e-08 -127.48028 0 Loop time of 1.23668 on 1 procs for 616 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 = -127.479193274 -127.480281103 -127.480281103 Force two-norm initial, final = 0.46249 1.46522e-10 Force max component initial, final = 0.446722 1.134e-10 Final line search alpha, max atom move = 1 1.134e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94844 | 0.94844 | 0.94844 | 0.0 | 76.69 Neigh | 0.13616 | 0.13616 | 0.13616 | 0.0 | 11.01 Comm | 0.040634 | 0.040634 | 0.040634 | 0.0 | 3.29 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.05 Other | | 0.1106 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51733 ave 51733 max 51733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51733 Ave neighs/atom = 445.974 Neighbor list builds = 140 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 : 1536684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536684 -127.51631 -127.51631 -92.361281 33.48347 -28.013948 -282.55337 -127.51631 0 1536700 -127.51796 -127.51796 -25.434841 -48.023546 -77.907038 49.626062 -127.51796 0 1536800 -127.51825 -127.51825 -1.0938395 0.71844543 -1.8532664 -2.1466975 -127.51825 0 1536900 -127.51826 -127.51826 0.33571467 0.07785394 0.36992038 0.55936968 -127.51826 0 1537000 -127.51826 -127.51826 -0.035122109 -0.077139612 0.1672726 -0.19549931 -127.51826 0 1537100 -127.51826 -127.51826 0.017023659 0.00012451138 0.10591561 -0.054969146 -127.51826 0 1537200 -127.51826 -127.51826 -0.061033546 -0.13224916 -0.071301075 0.020449599 -127.51826 0 1537300 -127.51826 -127.51826 -0.006623351 -0.0070000037 0.035010109 -0.047880158 -127.51826 0 1537400 -127.51826 -127.51826 0.001089791 -0.0090038651 -0.013581099 0.025854337 -127.51826 0 1537477 -127.51826 -127.51826 -0.00071420246 -0.0011726356 0.001891178 -0.0028611498 -127.51826 0 Loop time of 1.44119 on 1 procs for 793 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 = -127.516310212 -127.518260519 -127.518260519 Force two-norm initial, final = 0.603871 1.99392e-05 Force max component initial, final = 0.582367 5.89712e-06 Final line search alpha, max atom move = 1 5.89712e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 75.72 Neigh | 0.17515 | 0.17515 | 0.17515 | 0.0 | 12.15 Comm | 0.050005 | 0.050005 | 0.050005 | 0.0 | 3.47 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.1238 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51796 ave 51796 max 51796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51796 Ave neighs/atom = 446.517 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 : 1537477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537477 -127.56317 -127.56317 -113.21865 41.28696 -34.120514 -346.8224 -127.56317 0 1537500 -127.56584 -127.56584 -25.139024 -31.197148 60.046624 -104.26655 -127.56584 0 1537600 -127.56616 -127.56616 -1.5001915 -1.8599674 -1.177635 -1.4629721 -127.56616 0 1537700 -127.56618 -127.56618 0.096830301 0.11475286 0.064113057 0.11162498 -127.56618 0 1537800 -127.56618 -127.56618 -0.0014323336 0.0012342643 -0.014240154 0.0087088891 -127.56618 0 1537900 -127.56618 -127.56618 -0.00026429091 0.0002125289 -0.00058353641 -0.00042186524 -127.56618 0 1538000 -127.56618 -127.56618 8.9184926e-07 9.6588934e-07 1.0411596e-06 6.6849887e-07 -127.56618 0 1538100 -127.56618 -127.56618 3.2258103e-10 5.8782035e-10 6.5970887e-10 -2.7978613e-10 -127.56618 0 1538165 -127.56618 -127.56618 7.0257156e-09 1.5471686e-08 6.3735571e-09 -7.6809612e-10 -127.56618 0 Loop time of 1.63517 on 1 procs for 688 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 = -127.563166178 -127.566178576 -127.566178576 Force two-norm initial, final = 0.741347 3.4567e-11 Force max component initial, final = 0.714647 3.18687e-11 Final line search alpha, max atom move = 1 3.18687e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2995 | 1.2995 | 1.2995 | 0.0 | 79.47 Neigh | 0.11135 | 0.11135 | 0.11135 | 0.0 | 6.81 Comm | 0.054908 | 0.054908 | 0.054908 | 0.0 | 3.36 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.05 Other | | 0.1686 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 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 : 1538165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538165 -127.61905 -127.61905 -131.765 46.264707 -40.379028 -401.18068 -127.61905 0 1538200 -127.6229 -127.6229 13.492954 15.008515 17.362229 8.1081171 -127.6229 0 1538300 -127.62317 -127.62317 2.832291 20.785746 -7.9857405 -4.3031327 -127.62317 0 1538400 -127.62318 -127.62318 0.468796 0.87160215 0.00081445075 0.53397141 -127.62318 0 1538500 -127.62318 -127.62318 0.046862745 0.034546027 -0.022194106 0.12823631 -127.62318 0 1538600 -127.62318 -127.62318 0.073989133 -0.069673861 0.099294686 0.19234658 -127.62318 0 1538700 -127.62318 -127.62318 2.40815e-05 -0.0049359288 0.00056898616 0.0044391872 -127.62318 0 1538800 -127.62318 -127.62318 0.0016146402 0.0030352735 -0.0072737273 0.0090823743 -127.62318 0 1538900 -127.62318 -127.62318 1.3946925e-05 -0.00026219236 0.00085618735 -0.00055215422 -127.62318 0 1539000 -127.62318 -127.62318 2.601822e-05 2.1888923e-05 3.032573e-05 2.5840006e-05 -127.62318 0 1539100 -127.62318 -127.62318 1.1186777e-08 2.3106361e-08 -5.0771457e-09 1.5531116e-08 -127.62318 0 1539140 -127.62318 -127.62318 -5.2137744e-10 5.2905903e-10 -2.6306316e-09 5.3744028e-10 -127.62318 0 Loop time of 1.80503 on 1 procs for 975 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 = -127.619047467 -127.623181063 -127.623181063 Force two-norm initial, final = 0.857573 1.39229e-11 Force max component initial, final = 0.826398 5.41718e-12 Final line search alpha, max atom move = 1 5.41718e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 77.43 Neigh | 0.18747 | 0.18747 | 0.18747 | 0.0 | 10.39 Comm | 0.065386 | 0.065386 | 0.065386 | 0.0 | 3.62 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.05 Other | | 0.1534 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 Neighbor list builds = 106 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 : 1539140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539140 -127.68231 -127.68231 -148.49134 48.907678 -46.454206 -447.9275 -127.68231 0 1539200 -127.6873 -127.6873 -19.727125 24.807427 -58.062022 -25.92678 -127.6873 0 1539300 -127.68746 -127.68746 1.8081668 0.066732386 2.8832769 2.4744912 -127.68746 0 1539400 -127.68746 -127.68746 -0.87200335 -1.1627431 0.67749413 -2.1307611 -127.68746 0 1539500 -127.68746 -127.68746 0.15622467 0.26652842 -0.65117583 0.85332141 -127.68746 0 1539600 -127.68746 -127.68746 -0.018105351 -0.031183339 0.042830548 -0.06596326 -127.68746 0 1539700 -127.68746 -127.68746 -0.0081156371 -0.023519915 -0.0097810729 0.0089540767 -127.68746 0 1539800 -127.68746 -127.68746 -0.037374544 -0.039718 -0.032077241 -0.040328391 -127.68746 0 1539900 -127.68746 -127.68746 -0.0003870999 -0.0010504411 -0.0011286483 0.0010177897 -127.68746 0 1540000 -127.68746 -127.68746 -1.9180969e-05 -2.4392922e-05 -3.7084439e-05 3.9344544e-06 -127.68746 0 1540100 -127.68746 -127.68746 -1.5969277e-06 2.58444e-06 5.7479708e-06 -1.3123194e-05 -127.68746 0 1540200 -127.68746 -127.68746 3.5547308e-09 -3.2358176e-09 -4.3421878e-09 1.8242198e-08 -127.68746 0 1540258 -127.68746 -127.68746 4.97077e-10 -1.3860342e-09 -2.3882615e-09 5.2655267e-09 -127.68746 0 Loop time of 2.36006 on 1 procs for 1118 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 = -127.682308338 -127.687459987 -127.687459987 Force two-norm initial, final = 0.95662 1.3254e-11 Force max component initial, final = 0.922363 1.08431e-11 Final line search alpha, max atom move = 1 1.08431e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8589 | 1.8589 | 1.8589 | 0.0 | 78.77 Neigh | 0.19264 | 0.19264 | 0.19264 | 0.0 | 8.16 Comm | 0.0643 | 0.0643 | 0.0643 | 0.0 | 2.72 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.05 Other | | 0.2428 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51882 ave 51882 max 51882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51882 Ave neighs/atom = 447.259 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540258 -127.74978 -127.74978 -155.1125 49.227907 -53.469578 -461.09584 -127.74978 0 1540300 -127.75506 -127.75506 0.14171601 4.2356393 -9.81775 6.0072587 -127.75506 0 1540400 -127.75539 -127.75539 1.680723 -2.1938784 1.5876575 5.6483899 -127.75539 0 1540500 -127.75539 -127.75539 0.016959447 -0.12992425 -2.8214416 3.0022442 -127.75539 0 1540600 -127.75539 -127.75539 -0.18696631 -0.076144567 -0.23890796 -0.24584641 -127.75539 0 1540700 -127.75539 -127.75539 0.052656564 -0.12530868 0.12334794 0.15993042 -127.75539 0 1540800 -127.75539 -127.75539 0.017320214 0.0098889773 0.015335134 0.02673653 -127.75539 0 1540900 -127.75539 -127.75539 0.10687354 0.091521399 0.15964399 0.06945523 -127.75539 0 1540922 -127.75539 -127.75539 0.031323124 0.025511412 0.033588865 0.034869095 -127.75539 0 Loop time of 1.87685 on 1 procs for 664 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 = -127.749783992 -127.755394037 -127.755394037 Force two-norm initial, final = 0.986142 0.000130879 Force max component initial, final = 0.949104 7.17773e-05 Final line search alpha, max atom move = 1 7.17773e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3998 | 1.3998 | 1.3998 | 0.0 | 74.58 Neigh | 0.23265 | 0.23265 | 0.23265 | 0.0 | 12.40 Comm | 0.075472 | 0.075472 | 0.075472 | 0.0 | 4.02 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.04 Other | | 0.168 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 166 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540922 -127.81547 -127.81547 -147.30094 48.542435 -55.263135 -435.18211 -127.81547 0 1541000 -127.82048 -127.82048 3.5841213 -0.42445823 7.1739748 4.0028475 -127.82048 0 1541100 -127.82056 -127.82056 0.34049903 0.71977073 0.29124498 0.010481391 -127.82056 0 1541200 -127.82056 -127.82056 -0.023418901 0.00050506441 -0.13710558 0.066343816 -127.82056 0 1541300 -127.82056 -127.82056 -0.044095982 -0.068153387 -0.055997803 -0.0081367563 -127.82056 0 1541400 -127.82056 -127.82056 -0.031787889 -0.041886364 -0.021588858 -0.031888445 -127.82056 0 1541500 -127.82056 -127.82056 -0.011783509 -0.0032943769 -0.017174561 -0.014881589 -127.82056 0 1541600 -127.82056 -127.82056 -0.0042210838 -0.0068625142 0.0017849109 -0.0075856482 -127.82056 0 1541700 -127.82056 -127.82056 -4.9801643e-07 -6.013734e-06 1.2255349e-06 3.2941498e-06 -127.82056 0 1541800 -127.82056 -127.82056 -1.0214142e-06 3.424306e-07 -1.8696195e-06 -1.5370537e-06 -127.82056 0 1541900 -127.82056 -127.82056 1.0557711e-08 -2.6721048e-08 2.9376184e-08 2.9017996e-08 -127.82056 0 1541947 -127.82056 -127.82056 3.7497069e-09 1.3419687e-09 4.4103097e-09 5.4968422e-09 -127.82056 0 Loop time of 1.84044 on 1 procs for 1025 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 = -127.815473952 -127.820558208 -127.820558208 Force two-norm initial, final = 0.932656 1.51208e-11 Force max component initial, final = 0.895403 1.13107e-11 Final line search alpha, max atom move = 1 1.13107e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4282 | 1.4282 | 1.4282 | 0.0 | 77.60 Neigh | 0.14855 | 0.14855 | 0.14855 | 0.0 | 8.07 Comm | 0.062532 | 0.062532 | 0.062532 | 0.0 | 3.40 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.06 Other | | 0.1998 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51911 ave 51911 max 51911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51911 Ave neighs/atom = 447.509 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541947 -127.87015 -127.87015 -122.3809 42.216223 -51.261673 -358.09726 -127.87015 0 1542000 -127.87341 -127.87341 6.6538744 3.971181 5.7087667 10.281676 -127.87341 0 1542100 -127.87353 -127.87353 1.2952319 -3.9620574 9.1448502 -1.2970972 -127.87353 0 1542200 -127.87354 -127.87354 0.48003783 0.1253797 1.9958312 -0.68109746 -127.87354 0 1542300 -127.87354 -127.87354 -0.088824287 1.7091467 0.5687233 -2.5443429 -127.87354 0 1542400 -127.87354 -127.87354 -0.16131959 -0.12821537 -0.18163934 -0.17410405 -127.87354 0 1542500 -127.87354 -127.87354 -0.0013451891 -0.0026197142 -0.0025484116 0.0011325586 -127.87354 0 1542600 -127.87354 -127.87354 -0.0061907412 -0.0065157221 -0.0052498115 -0.0068066902 -127.87354 0 1542700 -127.87354 -127.87354 1.6878902e-05 0.00043555236 -0.0005333964 0.00014848074 -127.87354 0 1542800 -127.87354 -127.87354 1.2707299e-08 1.3499627e-08 1.7380714e-08 7.241557e-09 -127.87354 0 1542811 -127.87354 -127.87354 -2.9304272e-09 -5.1670992e-09 -1.0901241e-12 -3.6230921e-09 -127.87354 0 Loop time of 2.02208 on 1 procs for 864 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 = -127.870154582 -127.873538275 -127.873538275 Force two-norm initial, final = 0.769195 1.51223e-11 Force max component initial, final = 0.736526 1.06229e-11 Final line search alpha, max atom move = 1 1.06229e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6673 | 1.6673 | 1.6673 | 0.0 | 82.45 Neigh | 0.14091 | 0.14091 | 0.14091 | 0.0 | 6.97 Comm | 0.05522 | 0.05522 | 0.05522 | 0.0 | 2.73 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.05 Other | | 0.1575 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542811 -127.90211 -127.90211 -66.3877 37.858287 -37.773091 -199.2483 -127.90211 0 1542900 -127.90317 -127.90317 1.2813346 1.0603596 0.497809 2.2858353 -127.90317 0 1543000 -127.90317 -127.90317 -0.38096929 -0.25237396 -0.1837915 -0.7067424 -127.90317 0 1543100 -127.90317 -127.90317 -0.022862748 -0.21024077 0.17553169 -0.033879163 -127.90317 0 1543200 -127.90317 -127.90317 0.036084546 0.095253481 0.065780089 -0.052779931 -127.90317 0 1543300 -127.90317 -127.90317 0.00087831298 -0.00023551716 0.0014078554 0.0014626007 -127.90317 0 1543400 -127.90317 -127.90317 0.00090500843 0.0035249277 -0.00077237576 -3.7526657e-05 -127.90317 0 1543500 -127.90317 -127.90317 -2.3439503e-06 5.9856102e-06 5.358037e-06 -1.8375498e-05 -127.90317 0 1543600 -127.90317 -127.90317 2.0427053e-09 1.6139946e-09 1.1091356e-09 3.4049858e-09 -127.90317 0 1543700 -127.90317 -127.90317 6.8381176e-09 7.062049e-09 5.3180031e-09 8.1343008e-09 -127.90317 0 1543764 -127.90317 -127.90317 -2.5405901e-10 -1.7034181e-09 -1.4396783e-09 2.3809194e-09 -127.90317 0 Loop time of 2.19811 on 1 procs for 953 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.90210519 -127.903173898 -127.903173898 Force two-norm initial, final = 0.435892 6.89921e-12 Force max component initial, final = 0.409688 4.8958e-12 Final line search alpha, max atom move = 1 4.8958e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7242 | 1.7242 | 1.7242 | 0.0 | 78.44 Neigh | 0.15566 | 0.15566 | 0.15566 | 0.0 | 7.08 Comm | 0.071533 | 0.071533 | 0.071533 | 0.0 | 3.25 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.04 Other | | 0.2455 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51989 ave 51989 max 51989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51989 Ave neighs/atom = 448.181 Neighbor list builds = 74 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543764 -127.90103 -127.90103 5.5750378 23.559204 -19.91208 13.077989 -127.90103 0 1543800 -127.90103 -127.90103 -0.3429391 -0.90613193 -0.63311744 0.51043208 -127.90103 0 1543900 -127.90103 -127.90103 -0.10989052 -0.56499069 -0.025468593 0.26078772 -127.90103 0 1544000 -127.90103 -127.90103 0.1257427 -0.010120672 0.2304476 0.15690118 -127.90103 0 1544100 -127.90103 -127.90103 -0.089986677 -0.12056476 0.0076871957 -0.15708247 -127.90103 0 1544139 -127.90103 -127.90103 0.0088906956 0.0058453127 0.013762941 0.0070638326 -127.90103 0 Loop time of 1.14287 on 1 procs for 375 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 = -127.901025631 -127.901031174 -127.901031174 Force two-norm initial, final = 0.0691811 5.38804e-05 Force max component initial, final = 0.0484343 2.82958e-05 Final line search alpha, max atom move = 1 2.82958e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98445 | 0.98445 | 0.98445 | 0.0 | 86.14 Neigh | 0.021342 | 0.021342 | 0.021342 | 0.0 | 1.87 Comm | 0.038375 | 0.038375 | 0.038375 | 0.0 | 3.36 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.03 Other | | 0.09825 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51989 ave 51989 max 51989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51989 Ave neighs/atom = 448.181 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 : 1544139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544139 -127.86496 -127.86496 87.232409 9.5240983 2.4982319 249.6749 -127.86496 0 1544200 -127.86638 -127.86638 -9.748017 -1.9601363 -0.64404077 -26.639874 -127.86638 0 1544300 -127.86644 -127.86644 6.403497 7.9094488 8.4677053 2.833337 -127.86644 0 1544400 -127.86644 -127.86644 -0.10630839 -0.6130925 -0.51255567 0.80672301 -127.86644 0 1544500 -127.86644 -127.86644 0.00053031507 -0.0037171641 0.0015123443 0.003795765 -127.86644 0 1544600 -127.86644 -127.86644 0.00061512082 -0.0020157468 0.0019537066 0.0019074027 -127.86644 0 1544700 -127.86644 -127.86644 2.5283484e-05 2.7465658e-05 2.3378054e-05 2.500674e-05 -127.86644 0 1544800 -127.86644 -127.86644 -9.4426122e-09 -1.0769387e-09 -1.6554311e-08 -1.0696587e-08 -127.86644 0 1544851 -127.86644 -127.86644 -4.0113217e-08 -4.5935541e-09 -4.540761e-08 -7.0338486e-08 -127.86644 0 Loop time of 1.92561 on 1 procs for 712 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 = -127.8649561 -127.866444263 -127.866444263 Force two-norm initial, final = 0.528611 1.72616e-10 Force max component initial, final = 0.513301 1.44601e-10 Final line search alpha, max atom move = 1 1.44601e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.454 | 1.454 | 1.454 | 0.0 | 75.51 Neigh | 0.19027 | 0.19027 | 0.19027 | 0.0 | 9.88 Comm | 0.083397 | 0.083397 | 0.083397 | 0.0 | 4.33 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.04 Other | | 0.1971 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544851 -127.80249 -127.80249 151.07449 -13.408217 21.239422 445.39225 -127.80249 0 1544900 -127.80691 -127.80691 1.2309012 20.715002 -19.790718 2.7684195 -127.80691 0 1545000 -127.80704 -127.80704 1.8056966 0.9430648 0.1863663 4.2876588 -127.80704 0 1545100 -127.80705 -127.80705 0.35494147 0.59884828 0.90935348 -0.44337736 -127.80705 0 1545200 -127.80705 -127.80705 0.18555559 0.16811746 0.14295103 0.24559827 -127.80705 0 1545300 -127.80705 -127.80705 0.0418121 0.2236172 -0.075997466 -0.022183434 -127.80705 0 1545400 -127.80705 -127.80705 0.058980967 -0.060266071 0.04029482 0.19691415 -127.80705 0 1545500 -127.80705 -127.80705 0.036872771 0.09644188 -0.066303595 0.080480029 -127.80705 0 1545600 -127.80705 -127.80705 0.054051036 0.063309394 0.10237457 -0.0035308607 -127.80705 0 1545700 -127.80705 -127.80705 0.0086655468 -0.011672071 0.039642245 -0.0019735329 -127.80705 0 1545800 -127.80705 -127.80705 0.0016433647 -0.0017325742 0.0012948269 0.0053678413 -127.80705 0 1545818 -127.80705 -127.80705 0.0057018887 0.0018902468 0.01369625 0.0015191689 -127.80705 0 Loop time of 2.19267 on 1 procs for 967 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 = -127.802491293 -127.807045823 -127.807045823 Force two-norm initial, final = 0.943967 2.8926e-05 Force max component initial, final = 0.915843 2.8171e-05 Final line search alpha, max atom move = 1 2.8171e-05 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6727 | 1.6727 | 1.6727 | 0.0 | 76.29 Neigh | 0.18518 | 0.18518 | 0.18518 | 0.0 | 8.45 Comm | 0.080827 | 0.080827 | 0.080827 | 0.0 | 3.69 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.05 Other | | 0.2525 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1545818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545818 -127.72704 -127.72704 191.96358 -28.124929 33.296512 570.71916 -127.72704 0 1545900 -127.73405 -127.73405 -20.48338 -23.140138 -21.101071 -17.208931 -127.73405 0 1546000 -127.73415 -127.73415 0.27106675 0.2409445 0.2953576 0.27689815 -127.73415 0 1546100 -127.73415 -127.73415 0.00047479812 0.01420638 0.010052499 -0.022834484 -127.73415 0 1546200 -127.73415 -127.73415 0.018741964 0.018914828 0.020473525 0.01683754 -127.73415 0 1546300 -127.73415 -127.73415 2.9901366e-07 3.7820351e-06 -4.1771155e-06 1.2921213e-06 -127.73415 0 1546400 -127.73415 -127.73415 -3.5979081e-09 1.4407463e-09 -4.0675134e-09 -8.1669572e-09 -127.73415 0 1546415 -127.73415 -127.73415 2.5897103e-09 4.1374064e-09 2.3183323e-09 1.3133923e-09 -127.73415 0 Loop time of 1.22711 on 1 procs for 597 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 = -127.727038673 -127.734148413 -127.734148413 Force two-norm initial, final = 1.21056 2.5799e-11 Force max component initial, final = 1.17393 8.51508e-12 Final line search alpha, max atom move = 1 8.51508e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7968 | 0.7968 | 0.7968 | 0.0 | 64.93 Neigh | 0.22625 | 0.22625 | 0.22625 | 0.0 | 18.44 Comm | 0.073699 | 0.073699 | 0.073699 | 0.0 | 6.01 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.05 Other | | 0.1296 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 Neighbor list builds = 136 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 : 1546415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546415 -127.64961 -127.64961 205.42141 -38.251575 38.207257 616.30855 -127.64961 0 1546500 -127.65756 -127.65756 -9.882394 -13.516192 -5.9817001 -10.14929 -127.65756 0 1546600 -127.65766 -127.65766 -0.23596155 -0.30937411 -0.30182953 -0.096681008 -127.65766 0 1546700 -127.65766 -127.65766 1.2903636 1.0818321 1.4755442 1.3137146 -127.65766 0 1546800 -127.65766 -127.65766 -0.000776026 0.0023936202 0.01256721 -0.017288908 -127.65766 0 1546893 -127.65766 -127.65766 0.00012403031 0.00085542313 -0.0015938759 0.0011105437 -127.65766 0 Loop time of 1.10172 on 1 procs for 478 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 = -127.649611478 -127.657663472 -127.657663472 Force two-norm initial, final = 1.30809 4.3932e-06 Force max component initial, final = 1.26823 3.28114e-06 Final line search alpha, max atom move = 1 3.28114e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83668 | 0.83668 | 0.83668 | 0.0 | 75.94 Neigh | 0.14151 | 0.14151 | 0.14151 | 0.0 | 12.84 Comm | 0.044606 | 0.044606 | 0.044606 | 0.0 | 4.05 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.05 Other | | 0.07832 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51782 ave 51782 max 51782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51782 Ave neighs/atom = 446.397 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 : 1546893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546893 -127.57683 -127.57683 198.15281 -46.529947 38.345213 602.64317 -127.57683 0 1546900 -127.58188 -127.58188 7.2969863 -12.219462 18.254234 15.856187 -127.58188 0 1547000 -127.58439 -127.58439 -1.5471486 -0.60526876 -1.3007869 -2.7353901 -127.58439 0 1547100 -127.5844 -127.5844 -1.1612825 -1.287312 -1.963844 -0.23269138 -127.5844 0 1547200 -127.58441 -127.58441 0.71898361 0.93506896 1.3916528 -0.16977097 -127.58441 0 1547300 -127.58441 -127.58441 0.092537126 0.3951389 0.38645038 -0.50397791 -127.58441 0 1547400 -127.58441 -127.58441 -0.075774267 0.044453973 0.13690891 -0.40868568 -127.58441 0 1547500 -127.58441 -127.58441 0.0026865174 0.011397812 0.0037503765 -0.0070886359 -127.58441 0 1547600 -127.58441 -127.58441 -1.0028193e-05 -3.0754149e-05 9.2206958e-06 -8.551127e-06 -127.58441 0 1547700 -127.58441 -127.58441 -1.544966e-07 -1.2116239e-07 -7.6463348e-08 -2.6586407e-07 -127.58441 0 1547800 -127.58441 -127.58441 -3.5350494e-09 6.3938893e-09 -8.9088671e-09 -8.0901704e-09 -127.58441 0 1547859 -127.58441 -127.58441 -3.9225357e-09 -9.3679724e-11 -1.0493279e-08 -1.1806485e-09 -127.58441 0 Loop time of 2.17867 on 1 procs for 966 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 = -127.576825656 -127.584406519 -127.584406519 Force two-norm initial, final = 1.28019 2.1917e-11 Force max component initial, final = 1.24068 2.16113e-11 Final line search alpha, max atom move = 1 2.16113e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7838 | 1.7838 | 1.7838 | 0.0 | 81.88 Neigh | 0.11918 | 0.11918 | 0.11918 | 0.0 | 5.47 Comm | 0.063794 | 0.063794 | 0.063794 | 0.0 | 2.93 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.05 Other | | 0.2105 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51758 ave 51758 max 51758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51758 Ave neighs/atom = 446.19 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 : 1547859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547859 -127.51214 -127.51214 182.84048 -45.192013 38.601412 555.11204 -127.51214 0 1547900 -127.5182 -127.5182 -55.98224 -44.25724 -93.011566 -30.677914 -127.5182 0 1548000 -127.51849 -127.51849 -1.5515856 6.1445566 -9.9494622 -0.84985113 -127.51849 0 1548100 -127.5185 -127.5185 -0.65318881 -0.94835274 -0.44017044 -0.57104325 -127.5185 0 1548200 -127.5185 -127.5185 -0.55898134 -0.74322529 -0.46828026 -0.46543848 -127.5185 0 1548300 -127.5185 -127.5185 -0.0083855249 -0.0069358143 -0.0027785077 -0.015442253 -127.5185 0 1548400 -127.5185 -127.5185 -0.0096547339 -0.025502835 0.0080686057 -0.011529973 -127.5185 0 1548500 -127.5185 -127.5185 -0.0012895072 -0.0026893549 -0.0012805605 0.00010139391 -127.5185 0 1548600 -127.5185 -127.5185 -1.7456731e-05 -0.00018633798 0.00033258266 -0.00019861487 -127.5185 0 1548700 -127.5185 -127.5185 4.113869e-09 -2.7293296e-09 1.0069406e-08 5.0015304e-09 -127.5185 0 1548735 -127.5185 -127.5185 2.9463583e-09 -1.8105183e-09 6.5274651e-09 4.1221281e-09 -127.5185 0 Loop time of 2.36199 on 1 procs for 876 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 = -127.512141455 -127.518496316 -127.518496316 Force two-norm initial, final = 1.1795 1.64076e-11 Force max component initial, final = 1.14334 1.34495e-11 Final line search alpha, max atom move = 1 1.34495e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9313 | 1.9313 | 1.9313 | 0.0 | 81.77 Neigh | 0.14253 | 0.14253 | 0.14253 | 0.0 | 6.03 Comm | 0.069365 | 0.069365 | 0.069365 | 0.0 | 2.94 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.04 Other | | 0.2177 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51705 ave 51705 max 51705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51705 Ave neighs/atom = 445.733 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 : 1548735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548735 -127.457 -127.457 154.83925 -44.200434 30.608155 478.11003 -127.457 0 1548800 -127.46162 -127.46162 41.254196 29.971747 22.717403 71.073439 -127.46162 0 1548900 -127.46178 -127.46178 -2.5696981 1.2911161 -4.3014765 -4.698734 -127.46178 0 1549000 -127.46178 -127.46178 -0.41031387 -0.71500781 0.34633654 -0.86227033 -127.46178 0 1549100 -127.46178 -127.46178 0.33394877 0.38858177 0.092256443 0.52100811 -127.46178 0 1549200 -127.46178 -127.46178 -0.061557649 -0.23656517 -0.1008762 0.15276842 -127.46178 0 1549300 -127.46178 -127.46178 0.0036132615 0.0028621452 0.010023298 -0.0020456589 -127.46178 0 1549400 -127.46178 -127.46178 0.00018614886 4.0177959e-05 -0.0010334533 0.001551722 -127.46178 0 1549500 -127.46178 -127.46178 6.9174092e-07 -1.2234925e-06 2.7556849e-06 5.4303045e-07 -127.46178 0 1549600 -127.46178 -127.46178 -2.876743e-09 -1.9871339e-08 1.4221759e-08 -2.9806485e-09 -127.46178 0 1549661 -127.46178 -127.46178 -1.1532819e-08 -8.0840827e-09 -1.9712905e-08 -6.8014689e-09 -127.46178 0 Loop time of 2.55049 on 1 procs for 926 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 = -127.457004487 -127.461782674 -127.461782674 Force two-norm initial, final = 1.01672 4.70774e-11 Force max component initial, final = 0.985175 4.06334e-11 Final line search alpha, max atom move = 1 4.06334e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0603 | 2.0603 | 2.0603 | 0.0 | 80.78 Neigh | 0.10449 | 0.10449 | 0.10449 | 0.0 | 4.10 Comm | 0.10621 | 0.10621 | 0.10621 | 0.0 | 4.16 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.04 Other | | 0.2783 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 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 : 1549661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549661 -127.4117 -127.4117 128.93463 -38.95224 25.381308 400.37483 -127.4117 0 1549700 -127.41485 -127.41485 2.1031914 -4.7393502 4.3507029 6.6982216 -127.41485 0 1549800 -127.41502 -127.41502 1.9842686 -0.90723785 2.3761274 4.4839161 -127.41502 0 1549900 -127.41503 -127.41503 -0.11836313 -0.22679646 -0.11282422 -0.015468715 -127.41503 0 1550000 -127.41503 -127.41503 -0.014826068 -0.029066353 0.054401593 -0.069813444 -127.41503 0 1550100 -127.41503 -127.41503 -0.014101111 -0.017059317 -0.014540119 -0.010703897 -127.41503 0 1550200 -127.41503 -127.41503 0.00010757406 -0.00073030128 0.001652239 -0.00059921552 -127.41503 0 1550300 -127.41503 -127.41503 2.0052418e-05 2.0781949e-05 2.3612886e-05 1.5762419e-05 -127.41503 0 1550400 -127.41503 -127.41503 -5.20877e-06 -8.7791109e-06 -1.5290769e-06 -5.3181221e-06 -127.41503 0 1550492 -127.41503 -127.41503 -7.5998305e-10 -1.4882494e-09 4.6880608e-10 -1.2605058e-09 -127.41503 0 Loop time of 2.27537 on 1 procs for 831 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 = -127.41170357 -127.415032275 -127.415032275 Force two-norm initial, final = 0.851321 8.73057e-12 Force max component initial, final = 0.825312 3.06893e-12 Final line search alpha, max atom move = 1 3.06893e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6102 | 1.6102 | 1.6102 | 0.0 | 70.77 Neigh | 0.30747 | 0.30747 | 0.30747 | 0.0 | 13.51 Comm | 0.11223 | 0.11223 | 0.11223 | 0.0 | 4.93 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.04 Other | | 0.2443 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51689 ave 51689 max 51689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51689 Ave neighs/atom = 445.595 Neighbor list builds = 129 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 : 1550492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550492 -127.37628 -127.37628 99.921378 -31.752165 19.048695 312.4676 -127.37628 0 1550500 -127.37765 -127.37765 -11.254742 59.090866 -38.860032 -53.995059 -127.37765 0 1550600 -127.37834 -127.37834 1.0796638 0.88686588 1.0181952 1.3339303 -127.37834 0 1550700 -127.37835 -127.37835 0.65606017 0.4918714 2.0150254 -0.53871629 -127.37835 0 1550800 -127.37835 -127.37835 -0.0042677251 -0.0042378453 -0.012103069 0.0035377393 -127.37835 0 1550900 -127.37835 -127.37835 -0.0003874883 -0.0028742488 0.0018051098 -9.3325983e-05 -127.37835 0 1551000 -127.37835 -127.37835 -3.0970689e-05 -3.6279946e-05 -3.7478393e-05 -1.9153729e-05 -127.37835 0 1551100 -127.37835 -127.37835 -5.3214682e-08 -7.0208581e-08 2.2488027e-07 -3.1431573e-07 -127.37835 0 1551200 -127.37835 -127.37835 2.4962862e-09 7.5385679e-09 5.3938353e-10 -5.8909278e-10 -127.37835 0 1551258 -127.37835 -127.37835 -2.1414955e-09 -1.2347683e-09 -2.8769804e-09 -2.3127378e-09 -127.37835 0 Loop time of 1.48197 on 1 procs for 766 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 = -127.376283921 -127.378352072 -127.378352072 Force two-norm initial, final = 0.664707 8.37991e-12 Force max component initial, final = 0.644314 5.93378e-12 Final line search alpha, max atom move = 1 5.93378e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1877 | 1.1877 | 1.1877 | 0.0 | 80.14 Neigh | 0.097317 | 0.097317 | 0.097317 | 0.0 | 6.57 Comm | 0.061873 | 0.061873 | 0.061873 | 0.0 | 4.18 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.05 Other | | 0.1342 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51705 ave 51705 max 51705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51705 Ave neighs/atom = 445.733 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 : 1551258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551258 -127.35056 -127.35056 71.245572 -26.127767 13.662798 226.20169 -127.35056 0 1551300 -127.3516 -127.3516 2.0211094 17.584921 -8.9054561 -2.6161366 -127.3516 0 1551400 -127.35166 -127.35166 0.19054968 0.40801997 0.021562059 0.142067 -127.35166 0 1551500 -127.35166 -127.35166 0.050358657 0.21861292 0.01932735 -0.086864302 -127.35166 0 1551600 -127.35166 -127.35166 0.0512183 0.086941264 0.01842527 0.048288365 -127.35166 0 1551700 -127.35166 -127.35166 -0.016845361 -0.086134731 0.079187703 -0.043589053 -127.35166 0 1551800 -127.35166 -127.35166 0.0005561243 -0.0068066099 0.011117305 -0.0026423224 -127.35166 0 1551900 -127.35166 -127.35166 -3.6413018e-05 -1.1270756e-05 -2.9797087e-05 -6.8171212e-05 -127.35166 0 1552000 -127.35166 -127.35166 7.1844882e-08 2.1590586e-05 -1.9964968e-05 -1.4100836e-06 -127.35166 0 1552100 -127.35166 -127.35166 -3.4701861e-09 -3.2537499e-09 -3.9358626e-09 -3.2209458e-09 -127.35166 0 1552190 -127.35166 -127.35166 3.8580879e-10 -7.3878625e-10 4.7306263e-10 1.42315e-09 -127.35166 0 Loop time of 1.71885 on 1 procs for 932 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 = -127.350560465 -127.351661664 -127.351661664 Force two-norm initial, final = 0.481889 4.14331e-12 Force max component initial, final = 0.466553 2.93531e-12 Final line search alpha, max atom move = 1 2.93531e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4303 | 1.4303 | 1.4303 | 0.0 | 83.21 Neigh | 0.074486 | 0.074486 | 0.074486 | 0.0 | 4.33 Comm | 0.054793 | 0.054793 | 0.054793 | 0.0 | 3.19 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.06 Other | | 0.158 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51705 ave 51705 max 51705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51705 Ave neighs/atom = 445.733 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 : 1552190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552190 -127.33436 -127.33436 46.291677 -15.606992 9.7431884 144.73884 -127.33436 0 1552200 -127.33471 -127.33471 30.207716 30.784231 8.5256193 51.313299 -127.33471 0 1552300 -127.3348 -127.3348 -3.7127406 -5.6820379 -2.4252625 -3.0309214 -127.3348 0 1552400 -127.33481 -127.33481 -0.33901449 0.14437658 -0.53878548 -0.62263458 -127.33481 0 1552500 -127.33481 -127.33481 0.0039770074 0.029244432 -0.00048706435 -0.016826345 -127.33481 0 1552600 -127.33481 -127.33481 0.00057185935 0.00096938906 0.0012665513 -0.00052036231 -127.33481 0 1552700 -127.33481 -127.33481 -0.0018417777 -0.0018539932 -0.0022124131 -0.0014589268 -127.33481 0 1552800 -127.33481 -127.33481 0.00044561642 0.00046083493 0.00065847699 0.00021753736 -127.33481 0 1552900 -127.33481 -127.33481 -4.7922885e-07 -9.9007587e-07 -6.9105364e-07 2.4344297e-07 -127.33481 0 1552978 -127.33481 -127.33481 3.776192e-09 6.0838899e-09 4.5608319e-09 6.8385411e-10 -127.33481 0 Loop time of 1.92266 on 1 procs for 788 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 = -127.334360948 -127.33480866 -127.33480866 Force two-norm initial, final = 0.307995 2.94287e-11 Force max component initial, final = 0.298588 1.25525e-11 Final line search alpha, max atom move = 1 1.25525e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.419 | 1.419 | 1.419 | 0.0 | 73.81 Neigh | 0.14743 | 0.14743 | 0.14743 | 0.0 | 7.67 Comm | 0.11736 | 0.11736 | 0.11736 | 0.0 | 6.10 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.04 Other | | 0.2378 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51681 ave 51681 max 51681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51681 Ave neighs/atom = 445.526 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 : 1552978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552978 -127.32756 -127.32756 20.113744 -4.4184615 3.8135013 60.946191 -127.32756 0 1553000 -127.32763 -127.32763 0.1729033 -0.20909769 -1.6076982 2.3355058 -127.32763 0 1553100 -127.32764 -127.32764 -0.40246497 1.3474543 -2.9435136 0.38866441 -127.32764 0 1553200 -127.32764 -127.32764 0.45216977 0.77446481 0.13841158 0.44363292 -127.32764 0 1553300 -127.32764 -127.32764 -0.10423058 -0.021977995 -0.096436835 -0.19427692 -127.32764 0 1553400 -127.32764 -127.32764 -0.0017672002 0.0012003235 0.001278176 -0.0077801002 -127.32764 0 1553500 -127.32764 -127.32764 0.00096465798 0.014234052 0.0025616641 -0.013901742 -127.32764 0 1553600 -127.32764 -127.32764 8.4296511e-05 0.00017899237 -1.0196513e-06 7.4916817e-05 -127.32764 0 1553700 -127.32764 -127.32764 -1.5375104e-07 -9.7096165e-07 -2.3486376e-06 2.8583461e-06 -127.32764 0 1553800 -127.32764 -127.32764 7.1103842e-09 2.3675061e-09 9.5084255e-09 9.4552211e-09 -127.32764 0 1553835 -127.32764 -127.32764 8.6084367e-09 -6.490091e-09 1.3157564e-08 1.9157837e-08 -127.32764 0 Loop time of 1.99075 on 1 procs for 857 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 = -127.327561158 -127.327642705 -127.327642705 Force two-norm initial, final = 0.1293 5.07547e-11 Force max component initial, final = 0.125744 3.95266e-11 Final line search alpha, max atom move = 1 3.95266e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6721 | 1.6721 | 1.6721 | 0.0 | 83.99 Neigh | 0.046602 | 0.046602 | 0.046602 | 0.0 | 2.34 Comm | 0.071413 | 0.071413 | 0.071413 | 0.0 | 3.59 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.04 Other | | 0.1996 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51622 ave 51622 max 51622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51622 Ave neighs/atom = 445.017 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 : 1553835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553835 -127.33009 -127.33009 -6.8250918 1.5347317 -0.57564478 -21.434362 -127.33009 0 1553900 -127.3301 -127.3301 -0.12636795 -0.38682342 0.027393834 -0.019674269 -127.3301 0 1554000 -127.3301 -127.3301 0.2030789 0.20606982 0.29650559 0.1066613 -127.3301 0 1554100 -127.3301 -127.3301 0.018511485 0.027892996 0.053340422 -0.025698963 -127.3301 0 1554200 -127.3301 -127.3301 0.0041994299 0.00039426589 -0.011459978 0.023664002 -127.3301 0 1554300 -127.3301 -127.3301 -1.0664563e-05 0.00026148566 -0.00031530082 2.1821466e-05 -127.3301 0 1554400 -127.3301 -127.3301 1.6062797e-06 2.9861865e-06 1.6195987e-06 2.1305403e-07 -127.3301 0 1554500 -127.3301 -127.3301 1.0178363e-09 -6.3437622e-09 2.7337404e-09 6.6635307e-09 -127.3301 0 1554513 -127.3301 -127.3301 -1.5593475e-09 -2.1559789e-09 1.5813395e-10 -2.6801974e-09 -127.3301 0 Loop time of 1.93296 on 1 procs for 678 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 = -127.330091981 -127.330101245 -127.330101245 Force two-norm initial, final = 0.0452671 7.66241e-12 Force max component initial, final = 0.0442259 5.5301e-12 Final line search alpha, max atom move = 1 5.5301e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6875 | 1.6875 | 1.6875 | 0.0 | 87.30 Neigh | 0.0063577 | 0.0063577 | 0.0063577 | 0.0 | 0.33 Comm | 0.062745 | 0.062745 | 0.062745 | 0.0 | 3.25 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.04 Other | | 0.1755 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51614 ave 51614 max 51614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51614 Ave neighs/atom = 444.948 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 : 1554513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554513 -127.342 -127.342 -30.130196 12.773712 -5.9146828 -97.249619 -127.342 0 1554600 -127.34222 -127.34222 -3.9812692 -3.9362149 -2.0824447 -5.9251479 -127.34222 0 1554700 -127.34222 -127.34222 0.001760237 0.021994015 -0.084382396 0.067669092 -127.34222 0 1554800 -127.34222 -127.34222 0.0053470482 0.017540229 -0.026378551 0.024879466 -127.34222 0 1554900 -127.34222 -127.34222 -0.0025664474 0.0013593296 -0.0063275435 -0.0027311283 -127.34222 0 1555000 -127.34222 -127.34222 3.2966067e-07 1.1527823e-07 2.3731022e-07 6.3639358e-07 -127.34222 0 1555100 -127.34222 -127.34222 -5.9782651e-08 -3.6843141e-08 -4.9977638e-08 -9.2527174e-08 -127.34222 0 1555197 -127.34222 -127.34222 -4.6014714e-09 -6.9633179e-09 -2.5954769e-09 -4.2456195e-09 -127.34222 0 Loop time of 1.80967 on 1 procs for 684 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 = -127.34200099 -127.342219041 -127.342219041 Force two-norm initial, final = 0.207561 1.84697e-11 Force max component initial, final = 0.200653 1.43659e-11 Final line search alpha, max atom move = 1 1.43659e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5205 | 1.5205 | 1.5205 | 0.0 | 84.02 Neigh | 0.052452 | 0.052452 | 0.052452 | 0.0 | 2.90 Comm | 0.070484 | 0.070484 | 0.070484 | 0.0 | 3.89 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.04 Other | | 0.1653 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51670 ave 51670 max 51670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51670 Ave neighs/atom = 445.431 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 : 1555197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555197 -127.36333 -127.36333 -54.822552 19.700179 -10.527297 -173.64054 -127.36333 0 1555200 -127.36339 -127.36339 16.482495 -64.278385 -8.1203716 121.84624 -127.36339 0 1555300 -127.36402 -127.36402 -2.3004604 -2.9206413 -0.37372585 -3.6070141 -127.36402 0 1555400 -127.36403 -127.36403 -0.2151238 0.58122666 -0.44233066 -0.7842674 -127.36403 0 1555500 -127.36403 -127.36403 -0.0041618655 0.00061911707 -0.00071123664 -0.012393477 -127.36403 0 1555600 -127.36403 -127.36403 8.6742815e-05 0.0011340934 -0.00084061927 -3.324569e-05 -127.36403 0 1555700 -127.36403 -127.36403 1.4132849e-07 1.5083657e-07 2.7873279e-07 -5.5839056e-09 -127.36403 0 1555800 -127.36403 -127.36403 1.8186787e-09 -1.9730822e-08 4.0460134e-08 -1.5273276e-08 -127.36403 0 1555817 -127.36403 -127.36403 4.2757937e-09 5.7906564e-09 3.7146842e-09 3.3220404e-09 -127.36403 0 Loop time of 1.52189 on 1 procs for 620 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 = -127.363326726 -127.364031847 -127.364031847 Force two-norm initial, final = 0.369772 1.62746e-11 Force max component initial, final = 0.358238 1.19446e-11 Final line search alpha, max atom move = 1 1.19446e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1953 | 1.1953 | 1.1953 | 0.0 | 78.54 Neigh | 0.12655 | 0.12655 | 0.12655 | 0.0 | 8.32 Comm | 0.040161 | 0.040161 | 0.040161 | 0.0 | 2.64 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.05 Other | | 0.159 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51686 ave 51686 max 51686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51686 Ave neighs/atom = 445.569 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 : 1555817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555817 -127.39425 -127.39425 -78.491916 26.106031 -14.483585 -247.09819 -127.39425 0 1555900 -127.39567 -127.39567 0.44687356 7.646088 -0.25500491 -6.0504624 -127.39567 0 1556000 -127.39571 -127.39571 0.32647203 0.39038422 -0.41793626 1.0069681 -127.39571 0 1556100 -127.39571 -127.39571 -0.029321432 -0.092263976 -0.0089353951 0.013235076 -127.39571 0 1556200 -127.39571 -127.39571 -0.043066346 0.11216027 0.0097756406 -0.25113495 -127.39571 0 1556300 -127.39571 -127.39571 0.0030504759 0.011249492 -0.020812379 0.018714315 -127.39571 0 1556400 -127.39571 -127.39571 0.0012750118 0.0039906696 0.0023033836 -0.0024690177 -127.39571 0 1556500 -127.39571 -127.39571 0.0011994622 0.00081297208 0.0092645727 -0.0064791581 -127.39571 0 1556600 -127.39571 -127.39571 -1.8795863e-05 -3.1651911e-05 -6.7241527e-06 -1.8011525e-05 -127.39571 0 1556700 -127.39571 -127.39571 -1.0419109e-07 -3.5923349e-07 -1.1873993e-07 1.6540016e-07 -127.39571 0 1556780 -127.39571 -127.39571 1.5255626e-09 2.3924376e-09 -7.9232991e-10 2.9765801e-09 -127.39571 0 Loop time of 2.22546 on 1 procs for 963 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 = -127.394249152 -127.395707173 -127.395707173 Force two-norm initial, final = 0.525743 1.66317e-11 Force max component initial, final = 0.509709 6.14005e-12 Final line search alpha, max atom move = 1 6.14005e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7535 | 1.7535 | 1.7535 | 0.0 | 78.79 Neigh | 0.18683 | 0.18683 | 0.18683 | 0.0 | 8.40 Comm | 0.066618 | 0.066618 | 0.066618 | 0.0 | 2.99 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.05 Other | | 0.2171 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51718 ave 51718 max 51718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51718 Ave neighs/atom = 445.845 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 : 1556780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556780 -127.43499 -127.43499 -104.06551 29.236602 -21.455513 -319.97763 -127.43499 0 1556800 -127.43709 -127.43709 -10.041884 -17.780554 0.058813557 -12.403911 -127.43709 0 1556900 -127.43745 -127.43745 -1.5988008 -1.3327071 -2.2392219 -1.2244735 -127.43745 0 1557000 -127.43747 -127.43747 -0.30489519 -0.24847618 -0.40529933 -0.26091006 -127.43747 0 1557100 -127.43747 -127.43747 0.078932602 -0.032725778 0.10468106 0.16484253 -127.43747 0 1557200 -127.43747 -127.43747 -0.011036513 -0.032567544 -0.084539807 0.083997812 -127.43747 0 1557300 -127.43747 -127.43747 8.6120684e-06 -0.00079838123 0.00011443537 0.00070978206 -127.43747 0 1557392 -127.43747 -127.43747 2.3970826e-07 6.8929754e-06 7.2016736e-05 -7.8190586e-05 -127.43747 0 Loop time of 1.68769 on 1 procs for 612 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 = -127.434991288 -127.437466965 -127.437466965 Force two-norm initial, final = 0.680083 3.21082e-07 Force max component initial, final = 0.659894 1.61254e-07 Final line search alpha, max atom move = 1 1.61254e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2374 | 1.2374 | 1.2374 | 0.0 | 73.32 Neigh | 0.16657 | 0.16657 | 0.16657 | 0.0 | 9.87 Comm | 0.080509 | 0.080509 | 0.080509 | 0.0 | 4.77 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.04 Other | | 0.2023 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51686 ave 51686 max 51686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51686 Ave neighs/atom = 445.569 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 : 1557392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557392 -127.48559 -127.48559 -126.06547 33.61048 -24.85876 -386.94812 -127.48559 0 1557400 -127.48808 -127.48808 8.131979 -46.833293 -13.433526 84.662756 -127.48808 0 1557500 -127.48927 -127.48927 -0.91614354 1.795263 -4.0367204 -0.50697327 -127.48927 0 1557600 -127.48929 -127.48929 -0.48270568 -1.1628462 0.062548833 -0.34781964 -127.48929 0 1557700 -127.4893 -127.4893 -0.12218055 0.12919387 -0.48539258 -0.010342957 -127.4893 0 1557800 -127.4893 -127.4893 -0.090866953 0.12419557 -0.13292091 -0.26387553 -127.4893 0 1557900 -127.4893 -127.4893 0.0052672595 0.0095944989 -0.0037175935 0.0099248732 -127.4893 0 1558000 -127.4893 -127.4893 0.007620443 0.012123296 0.0030784381 0.0076595947 -127.4893 0 1558100 -127.4893 -127.4893 6.5300419e-07 -3.0799864e-05 -3.5063739e-05 6.7822615e-05 -127.4893 0 1558166 -127.4893 -127.4893 -3.4482618e-08 -3.8510304e-08 -1.0716868e-08 -5.4220681e-08 -127.4893 0 Loop time of 1.68673 on 1 procs for 774 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 = -127.485593899 -127.489295649 -127.489295649 Force two-norm initial, final = 0.821979 1.40334e-10 Force max component initial, final = 0.797772 1.11788e-10 Final line search alpha, max atom move = 1 1.11788e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2676 | 1.2676 | 1.2676 | 0.0 | 75.15 Neigh | 0.19758 | 0.19758 | 0.19758 | 0.0 | 11.71 Comm | 0.050783 | 0.050783 | 0.050783 | 0.0 | 3.01 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.06 Other | | 0.1697 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51746 ave 51746 max 51746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51746 Ave neighs/atom = 446.086 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 : 1558166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558166 -127.54579 -127.54579 -144.17028 37.651261 -27.60469 -442.55743 -127.54579 0 1558200 -127.55034 -127.55034 -24.218169 -10.318365 -46.674563 -15.661579 -127.55034 0 1558300 -127.55076 -127.55076 -0.32375422 6.9013013 -8.261677 0.38911311 -127.55076 0 1558400 -127.55077 -127.55077 0.79554393 1.6228104 1.426172 -0.66235059 -127.55077 0 1558500 -127.55077 -127.55077 -0.36600608 -0.34375128 -0.33413302 -0.42013392 -127.55077 0 1558600 -127.55078 -127.55078 -0.0011874842 0.20567475 -0.63546775 0.42623054 -127.55078 0 1558700 -127.55078 -127.55078 -0.02198491 -0.01769741 -0.017369838 -0.030887483 -127.55078 0 1558800 -127.55078 -127.55078 -0.00095980233 -0.00088988355 -0.0018627227 -0.0001268007 -127.55078 0 1558900 -127.55078 -127.55078 -0.00011505169 -0.00015018204 -0.00010794779 -8.7025225e-05 -127.55078 0 1559000 -127.55078 -127.55078 4.2364846e-08 6.0328377e-08 5.2697927e-08 1.4068234e-08 -127.55078 0 1559100 -127.55078 -127.55078 -1.4429388e-09 4.2998332e-09 -6.69983e-09 -1.9288197e-09 -127.55078 0 1559168 -127.55078 -127.55078 -9.3847037e-10 -8.5647948e-10 -1.2856681e-09 -6.7326356e-10 -127.55078 0 Loop time of 2.18174 on 1 procs for 1002 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 = -127.545785181 -127.550775241 -127.550775241 Force two-norm initial, final = 0.940253 5.09126e-12 Force max component initial, final = 0.912094 2.64876e-12 Final line search alpha, max atom move = 1 2.64876e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7272 | 1.7272 | 1.7272 | 0.0 | 79.17 Neigh | 0.14228 | 0.14228 | 0.14228 | 0.0 | 6.52 Comm | 0.06269 | 0.06269 | 0.06269 | 0.0 | 2.87 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.05 Other | | 0.2482 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51786 ave 51786 max 51786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51786 Ave neighs/atom = 446.431 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559168 -127.61437 -127.61437 -163.5653 35.764879 -32.200597 -494.26017 -127.61437 0 1559200 -127.62022 -127.62022 -7.5569318 -8.2193021 -5.1190736 -9.3324197 -127.62022 0 1559300 -127.62062 -127.62062 5.3550123 9.412846 8.1399383 -1.4877474 -127.62062 0 1559400 -127.62063 -127.62063 0.92598672 3.9998252 0.73312523 -1.9549903 -127.62063 0 1559500 -127.62063 -127.62063 -0.11004146 -0.34391719 0.015518944 -0.0017261299 -127.62063 0 1559600 -127.62063 -127.62063 0.00537081 0.0076745399 -0.0002281411 0.0086660311 -127.62063 0 1559700 -127.62063 -127.62063 0.0029392276 0.0038538323 0.0054265404 -0.00046268981 -127.62063 0 1559800 -127.62063 -127.62063 1.5106108e-06 1.9543719e-05 1.5190702e-05 -3.0202589e-05 -127.62063 0 1559900 -127.62063 -127.62063 2.3594296e-07 9.4888137e-06 -1.0112409e-05 1.3314241e-06 -127.62063 0 1559986 -127.62063 -127.62063 -1.477317e-09 -4.5789563e-11 -1.5896189e-09 -2.7965424e-09 -127.62063 0 Loop time of 1.96656 on 1 procs for 818 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 = -127.614369801 -127.620630733 -127.620630733 Force two-norm initial, final = 1.04887 7.10045e-12 Force max component initial, final = 1.01824 5.76142e-12 Final line search alpha, max atom move = 1 5.76142e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 75.57 Neigh | 0.15877 | 0.15877 | 0.15877 | 0.0 | 8.07 Comm | 0.10074 | 0.10074 | 0.10074 | 0.0 | 5.12 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.05 Other | | 0.2197 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51810 ave 51810 max 51810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51810 Ave neighs/atom = 446.638 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 : 1559986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559986 -127.68902 -127.68902 -168.5425 35.363851 -29.915496 -511.07585 -127.68902 0 1560000 -127.69496 -127.69496 -19.01777 -35.396024 10.900157 -32.557444 -127.69496 0 1560100 -127.69598 -127.69598 -1.3377918 -0.58516004 0.22182029 -3.6500357 -127.69598 0 1560200 -127.69603 -127.69603 0.37461412 -0.67141247 0.65546697 1.1397878 -127.69603 0 1560300 -127.69603 -127.69603 0.78170481 -0.15392763 1.4743221 1.02472 -127.69603 0 1560400 -127.69603 -127.69603 -0.010415673 -0.0045995785 -0.015723845 -0.010923595 -127.69603 0 1560500 -127.69603 -127.69603 -1.58298e-05 -0.00026993045 3.0610227e-05 0.00019183082 -127.69603 0 1560600 -127.69603 -127.69603 -5.8440357e-07 -1.7961645e-05 1.0170886e-05 6.0375484e-06 -127.69603 0 1560700 -127.69603 -127.69603 2.2798784e-06 1.3606583e-06 7.9241084e-07 4.6865661e-06 -127.69603 0 1560800 -127.69603 -127.69603 2.9020224e-09 3.551205e-08 -2.8649445e-08 1.8434618e-09 -127.69603 0 1560803 -127.69603 -127.69603 -1.6250915e-09 -3.1150841e-09 -2.6905616e-09 9.3037115e-10 -127.69603 0 Loop time of 1.42056 on 1 procs for 817 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 = -127.689023393 -127.696028002 -127.696028002 Force two-norm initial, final = 1.08492 1.10042e-11 Force max component initial, final = 1.05241 6.41089e-12 Final line search alpha, max atom move = 1 6.41089e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0881 | 1.0881 | 1.0881 | 0.0 | 76.60 Neigh | 0.14493 | 0.14493 | 0.14493 | 0.0 | 10.20 Comm | 0.049199 | 0.049199 | 0.049199 | 0.0 | 3.46 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.06 Other | | 0.1373 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 Neighbor list builds = 136 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 : 1560803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560803 -127.76484 -127.76484 -166.94103 28.817605 -27.257052 -502.38364 -127.76484 0 1560900 -127.77161 -127.77161 -6.0050493 -12.662201 0.4865109 -5.8394582 -127.77161 0 1561000 -127.77168 -127.77168 4.381211 9.2786094 4.1247209 -0.25969743 -127.77168 0 1561100 -127.77169 -127.77169 -0.50169262 -0.22476541 0.11664354 -1.396956 -127.77169 0 1561200 -127.77169 -127.77169 0.11964421 0.017343149 0.12331049 0.21827899 -127.77169 0 1561296 -127.77169 -127.77169 0.014915714 0.0015221386 -0.0085174655 0.051742469 -127.77169 0 Loop time of 0.809416 on 1 procs for 493 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 = -127.764835 -127.771688585 -127.771688585 Force two-norm initial, final = 1.06567 0.000112214 Force max component initial, final = 1.03403 0.000106507 Final line search alpha, max atom move = 1 0.000106507 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58551 | 0.58551 | 0.58551 | 0.0 | 72.34 Neigh | 0.11183 | 0.11183 | 0.11183 | 0.0 | 13.82 Comm | 0.02987 | 0.02987 | 0.02987 | 0.0 | 3.69 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.05 Other | | 0.08164 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 Neighbor list builds = 121 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561296 -127.83369 -127.83369 -151.55291 14.678658 -23.94012 -445.39727 -127.83369 0 1561300 -127.83634 -127.83634 -14.280513 132.10222 319.17144 -494.1152 -127.83634 0 1561400 -127.83904 -127.83904 5.8367479 1.6553658 9.2874551 6.5674229 -127.83904 0 1561500 -127.8391 -127.8391 -0.35244486 -0.43910333 0.074596995 -0.69282823 -127.8391 0 1561600 -127.8391 -127.8391 0.10328598 0.015050536 -0.24400639 0.53881378 -127.8391 0 1561700 -127.8391 -127.8391 0.0020630628 0.0078487879 -0.00075827801 -0.00090132135 -127.8391 0 1561800 -127.8391 -127.8391 -0.00011052085 -0.0016584387 -0.0013106428 0.002637519 -127.8391 0 1561900 -127.8391 -127.8391 -8.721454e-08 3.4272073e-07 -1.2070907e-06 6.0272635e-07 -127.8391 0 1561965 -127.8391 -127.8391 3.5261894e-08 8.3237077e-07 -4.0166362e-07 -3.2492147e-07 -127.8391 0 Loop time of 1.22824 on 1 procs for 669 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 = -127.833691787 -127.839101613 -127.839101613 Force two-norm initial, final = 0.943794 2.02723e-09 Force max component initial, final = 0.916339 1.7116e-09 Final line search alpha, max atom move = 1 1.7116e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9104 | 0.9104 | 0.9104 | 0.0 | 74.12 Neigh | 0.1548 | 0.1548 | 0.1548 | 0.0 | 12.60 Comm | 0.040948 | 0.040948 | 0.040948 | 0.0 | 3.33 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.05 Other | | 0.1212 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51923 ave 51923 max 51923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51923 Ave neighs/atom = 447.612 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561965 -127.88448 -127.88448 -109.69419 1.221558 -10.684416 -319.61972 -127.88448 0 1562000 -127.88692 -127.88692 5.9352893 34.673579 -8.0382947 -8.8294167 -127.88692 0 1562100 -127.8872 -127.8872 2.0290856 -9.8750088 4.7945502 11.167715 -127.8872 0 1562200 -127.88722 -127.88722 -0.72710807 -0.98553774 0.087156255 -1.2829427 -127.88722 0 1562300 -127.88722 -127.88722 -0.0044250523 -0.95965091 0.19403265 0.7523431 -127.88722 0 1562400 -127.88722 -127.88722 0.42385498 0.51510216 0.14804844 0.60841433 -127.88722 0 1562500 -127.88722 -127.88722 0.012821998 0.002148858 0.019893157 0.016423978 -127.88722 0 1562600 -127.88722 -127.88722 0.0095150147 -0.034603592 0.057169997 0.0059786385 -127.88722 0 1562700 -127.88722 -127.88722 0.0054853485 0.014193704 0.010587479 -0.0083251373 -127.88722 0 1562800 -127.88722 -127.88722 7.8064949e-06 1.3217823e-05 1.3609868e-05 -3.4082067e-06 -127.88722 0 1562900 -127.88722 -127.88722 1.7174312e-07 -2.1848782e-07 3.8729108e-07 3.4642611e-07 -127.88722 0 1563000 -127.88722 -127.88722 1.2084561e-09 1.0396927e-09 9.4831674e-10 1.6373587e-09 -127.88722 0 1563016 -127.88722 -127.88722 1.5637557e-09 4.8738368e-09 1.1668463e-10 -2.992544e-10 -127.88722 0 Loop time of 1.82374 on 1 procs for 1051 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 = -127.884477672 -127.887218231 -127.887218231 Force two-norm initial, final = 0.676529 1.04033e-11 Force max component initial, final = 0.657319 1.00198e-11 Final line search alpha, max atom move = 1 1.00198e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 78.07 Neigh | 0.19273 | 0.19273 | 0.19273 | 0.0 | 10.57 Comm | 0.058432 | 0.058432 | 0.058432 | 0.0 | 3.20 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.05 Other | | 0.1477 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51947 ave 51947 max 51947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51947 Ave neighs/atom = 447.819 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563016 -127.90548 -127.90548 -43.332614 -13.490598 9.3101841 -125.81743 -127.90548 0 1563100 -127.90588 -127.90588 0.43115896 0.51023193 0.52168169 0.26156326 -127.90588 0 1563200 -127.90589 -127.90589 -0.070106273 -0.14836883 -0.085263913 0.023313922 -127.90589 0 1563300 -127.90589 -127.90589 0.010500299 -0.2865963 0.35218368 -0.034086476 -127.90589 0 1563400 -127.90589 -127.90589 -0.011507339 0.027351119 -0.11012401 0.048250878 -127.90589 0 1563500 -127.90589 -127.90589 -0.0004712478 -0.00051151977 -0.00035896067 -0.00054326295 -127.90589 0 1563600 -127.90589 -127.90589 -3.7261325e-06 -1.9915679e-06 -9.3866766e-06 1.9984715e-07 -127.90589 0 1563650 -127.90589 -127.90589 -7.3700031e-06 -4.782331e-06 -2.5878557e-05 8.5508785e-06 -127.90589 0 Loop time of 1.04671 on 1 procs for 634 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 = -127.905475718 -127.905889565 -127.905889565 Force two-norm initial, final = 0.268424 5.72528e-08 Force max component initial, final = 0.258685 5.32014e-08 Final line search alpha, max atom move = 1 5.32014e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80855 | 0.80855 | 0.80855 | 0.0 | 77.25 Neigh | 0.063843 | 0.063843 | 0.063843 | 0.0 | 6.10 Comm | 0.034847 | 0.034847 | 0.034847 | 0.0 | 3.33 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.06 Other | | 0.1387 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1563650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563650 -127.89104 -127.89104 34.498415 -31.192321 30.848164 103.8394 -127.89104 0 1563700 -127.8913 -127.8913 1.0957905 0.7587647 1.5012018 1.0274049 -127.8913 0 1563800 -127.89131 -127.89131 0.20896801 0.71305433 -0.083204033 -0.0029462501 -127.89131 0 1563900 -127.89131 -127.89131 0.14564168 0.41854378 -0.0068273511 0.025208603 -127.89131 0 1564000 -127.89131 -127.89131 0.089116656 0.047431912 0.21955518 0.00036287508 -127.89131 0 1564100 -127.89131 -127.89131 -0.0039381438 -0.002083229 -0.0061494709 -0.0035817313 -127.89131 0 1564200 -127.89131 -127.89131 -0.0009568981 -0.00198225 -0.004702087 0.0038136427 -127.89131 0 1564300 -127.89131 -127.89131 -0.001269623 -0.0013572466 -0.0011733403 -0.0012782822 -127.89131 0 1564400 -127.89131 -127.89131 -6.634369e-05 -4.6071443e-05 -8.625907e-05 -6.6700556e-05 -127.89131 0 1564500 -127.89131 -127.89131 3.5093582e-07 3.1347899e-08 3.0276167e-07 7.1869789e-07 -127.89131 0 1564600 -127.89131 -127.89131 5.2332776e-09 8.540457e-09 1.077329e-08 -3.613914e-09 -127.89131 0 1564688 -127.89131 -127.89131 -1.5592175e-09 -2.1352908e-09 -1.3757449e-09 -1.1666167e-09 -127.89131 0 Loop time of 2.05815 on 1 procs for 1038 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.891042415 -127.891313452 -127.891313452 Force two-norm initial, final = 0.237484 6.28417e-12 Force max component initial, final = 0.213476 4.39045e-12 Final line search alpha, max atom move = 1 4.39045e-12 Iterations, force evaluations = 1038 2075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7496 | 1.7496 | 1.7496 | 0.0 | 85.01 Neigh | 0.054196 | 0.054196 | 0.054196 | 0.0 | 2.63 Comm | 0.05435 | 0.05435 | 0.05435 | 0.0 | 2.64 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.05 Other | | 0.1987 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1564688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564688 -127.84621 -127.84621 103.83971 -50.395616 49.625648 312.2891 -127.84621 0 1564700 -127.84809 -127.84809 -2.0516046 -20.06277 4.0562017 9.8517543 -127.84809 0 1564800 -127.84854 -127.84854 1.1652221 -1.6459802 5.8354285 -0.69378205 -127.84854 0 1564900 -127.84854 -127.84854 -0.20267078 0.066789871 -0.18687748 -0.48792472 -127.84854 0 1565000 -127.84854 -127.84854 0.28699826 0.77100554 -0.41281913 0.50280836 -127.84854 0 1565100 -127.84854 -127.84854 0.26017207 0.37574812 0.10732224 0.29744586 -127.84854 0 1565200 -127.84854 -127.84854 0.014603341 0.047770372 0.038079045 -0.042039393 -127.84854 0 1565300 -127.84854 -127.84854 0.013789558 0.040136162 -0.0020285978 0.0032611103 -127.84854 0 1565400 -127.84854 -127.84854 0.02115756 0.0013615759 0.022642668 0.039468435 -127.84854 0 1565500 -127.84854 -127.84854 -0.00037770079 -0.00029160777 -0.00053479744 -0.00030669714 -127.84854 0 1565600 -127.84854 -127.84854 1.3780902e-07 6.8963528e-06 -2.6991011e-06 -3.7838246e-06 -127.84854 0 1565700 -127.84854 -127.84854 1.6633156e-08 1.4716869e-08 1.3072704e-08 2.2109895e-08 -127.84854 0 1565800 -127.84854 -127.84854 3.2064623e-08 2.5833975e-08 3.084883e-08 3.9511064e-08 -127.84854 0 1565875 -127.84854 -127.84854 5.9025923e-09 1.2048415e-08 4.3513384e-09 1.308024e-09 -127.84854 0 Loop time of 2.4113 on 1 procs for 1187 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 = -127.846206539 -127.848540693 -127.848540693 Force two-norm initial, final = 0.676879 2.69665e-11 Force max component initial, final = 0.642062 2.47804e-11 Final line search alpha, max atom move = 1 2.47804e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9726 | 1.9726 | 1.9726 | 0.0 | 81.81 Neigh | 0.087262 | 0.087262 | 0.087262 | 0.0 | 3.62 Comm | 0.075978 | 0.075978 | 0.075978 | 0.0 | 3.15 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.06 Other | | 0.2737 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565875 -127.78323 -127.78323 158.69899 -53.496679 62.600906 466.99275 -127.78323 0 1565900 -127.78756 -127.78756 -46.552853 -128.129 -6.6766758 -4.8528831 -127.78756 0 1566000 -127.78805 -127.78805 0.35635414 -1.9034342 1.3979325 1.5745641 -127.78805 0 1566100 -127.78807 -127.78807 -0.096113942 0.37984035 0.23540432 -0.90358649 -127.78807 0 1566200 -127.78807 -127.78807 0.014044284 -0.079441407 0.048043649 0.073530609 -127.78807 0 1566300 -127.78807 -127.78807 -0.00015552592 -0.00048403201 0.00012935692 -0.00011190268 -127.78807 0 1566400 -127.78807 -127.78807 9.4875249e-09 1.7779333e-08 -7.4862274e-08 8.5545516e-08 -127.78807 0 1566500 -127.78807 -127.78807 1.5764964e-08 3.8581736e-08 1.3892433e-08 -5.179276e-09 -127.78807 0 1566600 -127.78807 -127.78807 -5.617043e-09 -4.2609944e-09 -7.2037029e-09 -5.3864318e-09 -127.78807 0 1566626 -127.78807 -127.78807 8.3468473e-10 1.3079286e-09 1.4526271e-09 -2.5650147e-10 -127.78807 0 Loop time of 1.53407 on 1 procs for 751 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 = -127.783229981 -127.788069003 -127.788069003 Force two-norm initial, final = 1.0018 4.26006e-12 Force max component initial, final = 0.960345 2.98801e-12 Final line search alpha, max atom move = 1 2.98801e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1897 | 1.1897 | 1.1897 | 0.0 | 77.56 Neigh | 0.11709 | 0.11709 | 0.11709 | 0.0 | 7.63 Comm | 0.051676 | 0.051676 | 0.051676 | 0.0 | 3.37 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.06 Other | | 0.1745 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51794 ave 51794 max 51794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51794 Ave neighs/atom = 446.5 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 : 1566626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566626 -127.71439 -127.71439 178.53848 -59.614894 64.038295 531.19204 -127.71439 0 1566700 -127.72041 -127.72041 2.4811989 4.4422856 1.1368613 1.8644499 -127.72041 0 1566800 -127.72052 -127.72052 -2.6324627 -2.3414477 -4.0291796 -1.5267609 -127.72052 0 1566900 -127.72053 -127.72053 0.015260314 -0.044436503 -0.07963183 0.16984928 -127.72053 0 1567000 -127.72053 -127.72053 -0.004846414 0.010686102 -0.0084308624 -0.016794482 -127.72053 0 1567100 -127.72053 -127.72053 -0.0073591567 -0.008217996 -0.010160544 -0.0036989301 -127.72053 0 1567200 -127.72053 -127.72053 -0.0018836275 -0.0030889878 -0.004830131 0.0022682362 -127.72053 0 1567268 -127.72053 -127.72053 -7.2145515e-05 -0.00030378249 9.8509757e-05 -1.116381e-05 -127.72053 0 Loop time of 1.3922 on 1 procs for 642 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 = -127.714392695 -127.720527043 -127.720527043 Force two-norm initial, final = 1.13766 1.45593e-06 Force max component initial, final = 1.09274 6.25255e-07 Final line search alpha, max atom move = 1 6.25255e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0928 | 1.0928 | 1.0928 | 0.0 | 78.50 Neigh | 0.14016 | 0.14016 | 0.14016 | 0.0 | 10.07 Comm | 0.043761 | 0.043761 | 0.043761 | 0.0 | 3.14 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.05 Other | | 0.1146 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51773 ave 51773 max 51773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51773 Ave neighs/atom = 446.319 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 : 1567268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567268 -127.76267 -127.76267 -104.69276 -21.359077 12.967221 -305.68643 -127.76267 0 1567300 -127.76482 -127.76482 -34.532022 -17.45668 -14.191077 -71.94831 -127.76482 0 1567400 -127.76506 -127.76506 -0.66465247 -0.74471917 -0.91058038 -0.33865787 -127.76506 0 1567500 -127.76507 -127.76507 0.058867957 0.41857694 -0.14209581 -0.09987726 -127.76507 0 1567600 -127.76507 -127.76507 0.4955987 0.26780745 0.50695131 0.71203734 -127.76507 0 1567700 -127.76507 -127.76507 0.13619588 0.055800492 -0.01958251 0.37236964 -127.76507 0 1567800 -127.76507 -127.76507 0.010376409 -0.016729559 0.026002804 0.021855983 -127.76507 0 1567900 -127.76507 -127.76507 -0.0087139682 -0.0031226879 -0.023937585 0.00091836889 -127.76507 0 1568000 -127.76507 -127.76507 -0.0016376454 0.0054426001 -0.0079644829 -0.0023910533 -127.76507 0 1568085 -127.76507 -127.76507 -4.5301574e-06 5.3996963e-07 -6.6065199e-06 -7.5239219e-06 -127.76507 0 Loop time of 1.61808 on 1 procs for 817 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 = -127.76266544 -127.765070535 -127.765070535 Force two-norm initial, final = 0.648473 2.34843e-08 Force max component initial, final = 0.629086 1.54843e-08 Final line search alpha, max atom move = 1 1.54843e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2794 | 1.2794 | 1.2794 | 0.0 | 79.07 Neigh | 0.1213 | 0.1213 | 0.1213 | 0.0 | 7.50 Comm | 0.053598 | 0.053598 | 0.053598 | 0.0 | 3.31 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.06 Other | | 0.1627 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51789 ave 51789 max 51789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51789 Ave neighs/atom = 446.457 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568085 -127.69493 -127.69493 170.00449 -68.332652 71.87886 506.46727 -127.69493 0 1568100 -127.69966 -127.69966 -110.50518 -195.66861 -49.884374 -85.962566 -127.69966 0 1568200 -127.70051 -127.70051 0.90889638 0.86223639 4.6335215 -2.7690688 -127.70051 0 1568300 -127.70052 -127.70052 -0.4552051 -0.57852997 -0.67323187 -0.11385346 -127.70052 0 1568400 -127.70052 -127.70052 -0.46161442 -0.14190985 -0.44968085 -0.79325256 -127.70052 0 1568500 -127.70052 -127.70052 -0.040212735 -0.20064074 0.070378092 0.0096244474 -127.70052 0 1568600 -127.70052 -127.70052 -0.037429089 -0.10948324 0.07884368 -0.081647706 -127.70052 0 1568700 -127.70052 -127.70052 0.15090615 0.16098552 0.16509449 0.12663843 -127.70052 0 1568800 -127.70052 -127.70052 -0.00032172851 -0.0018265765 0.0038390307 -0.0029776398 -127.70052 0 1568900 -127.70052 -127.70052 -0.025282239 -0.015507205 -0.037016327 -0.023323185 -127.70052 0 1569000 -127.70052 -127.70052 -0.014122522 -0.012007116 -0.021959579 -0.0084008716 -127.70052 0 1569100 -127.70052 -127.70052 -0.0040284663 -0.0034046104 -0.020807467 0.012126678 -127.70052 0 1569200 -127.70052 -127.70052 7.1535198e-06 -0.00076915407 0.00081074835 -2.0133721e-05 -127.70052 0 1569300 -127.70052 -127.70052 -1.4609421e-09 -1.8936692e-08 -6.5336856e-09 2.1087552e-08 -127.70052 0 1569400 -127.70052 -127.70052 1.0400353e-10 -5.6710475e-08 3.0096559e-08 2.6925926e-08 -127.70052 0 1569500 -127.70052 -127.70052 1.3735065e-11 -8.2494008e-10 7.1482181e-10 1.5132347e-10 -127.70052 0 1569570 -127.70052 -127.70052 -1.5397266e-09 -1.3850433e-09 -2.1758414e-09 -1.0582952e-09 -127.70052 0 Loop time of 3.38267 on 1 procs for 1485 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 = -127.694928953 -127.700522017 -127.700522017 Force two-norm initial, final = 1.09046 5.94828e-12 Force max component initial, final = 1.04201 4.47794e-12 Final line search alpha, max atom move = 1 4.47794e-12 Iterations, force evaluations = 1485 2970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8232 | 2.8232 | 2.8232 | 0.0 | 83.46 Neigh | 0.1102 | 0.1102 | 0.1102 | 0.0 | 3.26 Comm | 0.083894 | 0.083894 | 0.083894 | 0.0 | 2.48 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.05 Other | | 0.3634 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51789 ave 51789 max 51789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51789 Ave neighs/atom = 446.457 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569570 -127.63532 -127.63532 163.91971 -59.205572 63.966958 486.99775 -127.63532 0 1569600 -127.63984 -127.63984 -5.6668958 -6.821499 -5.7476161 -4.4315723 -127.63984 0 1569700 -127.64033 -127.64033 -0.35510694 -0.39650061 -0.50722884 -0.16159138 -127.64033 0 1569800 -127.64033 -127.64033 -0.36830139 -0.63828954 -0.058946078 -0.40766856 -127.64033 0 1569900 -127.64033 -127.64033 0.11288118 0.20624013 0.18430853 -0.05190512 -127.64033 0 1570000 -127.64033 -127.64033 0.0026815379 -0.0032797581 0.032486239 -0.021161867 -127.64033 0 1570100 -127.64033 -127.64033 0.0017197664 -0.0157698 0.00061308102 0.020316018 -127.64033 0 1570200 -127.64033 -127.64033 0.0065978336 0.025135274 0.0060263786 -0.011368152 -127.64033 0 1570300 -127.64033 -127.64033 -0.00083118819 -5.2940369e-05 -0.00027523055 -0.0021653937 -127.64033 0 1570400 -127.64033 -127.64033 -1.6953052e-06 1.9885375e-05 -1.6595963e-05 -8.3753271e-06 -127.64033 0 1570500 -127.64033 -127.64033 1.8363287e-09 1.0534715e-09 2.9329541e-09 1.5225606e-09 -127.64033 0 1570510 -127.64033 -127.64033 1.4904248e-08 2.1525463e-08 1.2364952e-08 1.082233e-08 -127.64033 0 Loop time of 1.9786 on 1 procs for 940 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 = -127.635324699 -127.640329832 -127.640329832 Force two-norm initial, final = 1.04455 5.59909e-11 Force max component initial, final = 1.00233 4.43237e-11 Final line search alpha, max atom move = 1 4.43237e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5404 | 1.5404 | 1.5404 | 0.0 | 77.85 Neigh | 0.15339 | 0.15339 | 0.15339 | 0.0 | 7.75 Comm | 0.091613 | 0.091613 | 0.091613 | 0.0 | 4.63 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.05 Other | | 0.192 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 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 : 1570510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570510 -127.58389 -127.58389 139.91846 -55.780518 53.145482 422.39043 -127.58389 0 1570600 -127.58769 -127.58769 -1.5248843 -0.40999612 -1.8637141 -2.3009426 -127.58769 0 1570700 -127.58773 -127.58773 0.34066738 0.34680623 -0.37423394 1.0494298 -127.58773 0 1570800 -127.58773 -127.58773 -0.0012405932 0.049003251 -0.40522825 0.35250322 -127.58773 0 1570900 -127.58773 -127.58773 -0.62168235 -0.26399896 -1.3201373 -0.28091082 -127.58773 0 1571000 -127.58773 -127.58773 -0.0092195592 -0.0014351502 -0.019081166 -0.0071423611 -127.58773 0 1571100 -127.58773 -127.58773 -0.001035896 0.0030407931 -0.0027093547 -0.0034391264 -127.58773 0 1571200 -127.58773 -127.58773 -0.00047913065 -0.00036186207 -0.00071893879 -0.00035659109 -127.58773 0 1571300 -127.58773 -127.58773 -1.1064904e-07 -1.3783374e-07 -8.8932907e-08 -1.0518046e-07 -127.58773 0 1571400 -127.58773 -127.58773 9.6308427e-10 2.1832614e-09 7.9939286e-10 -9.3401406e-11 -127.58773 0 1571419 -127.58773 -127.58773 -5.6263042e-10 -6.9317781e-10 -7.588978e-10 -2.3581564e-10 -127.58773 0 Loop time of 1.6235 on 1 procs for 909 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 = -127.583888641 -127.58772787 -127.58772787 Force two-norm initial, final = 0.906976 3.49405e-12 Force max component initial, final = 0.869677 1.56298e-12 Final line search alpha, max atom move = 1 1.56298e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2222 | 1.2222 | 1.2222 | 0.0 | 75.28 Neigh | 0.17155 | 0.17155 | 0.17155 | 0.0 | 10.57 Comm | 0.06863 | 0.06863 | 0.06863 | 0.0 | 4.23 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.06 Other | | 0.16 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571419 -127.54179 -127.54179 117.02217 -42.380131 43.37659 350.07006 -127.54179 0 1571500 -127.54438 -127.54438 -2.6635556 -1.2795109 -4.8362123 -1.8749436 -127.54438 0 1571600 -127.54443 -127.54443 4.1811482 1.1992188 2.1167469 9.2274788 -127.54443 0 1571700 -127.54444 -127.54444 -0.11945176 -1.0636486 0.35185201 0.35344136 -127.54444 0 1571800 -127.54444 -127.54444 0.014316942 0.013651402 0.077563474 -0.048264052 -127.54444 0 1571900 -127.54444 -127.54444 0.006406703 0.0058361338 -0.0055948817 0.018978857 -127.54444 0 1572000 -127.54444 -127.54444 0.00045911877 -0.0013305083 0.0012612828 0.0014465818 -127.54444 0 1572100 -127.54444 -127.54444 0.00055920532 3.9252394e-05 0.0010005787 0.00063778482 -127.54444 0 1572200 -127.54444 -127.54444 -9.544261e-09 3.3000718e-07 9.1760798e-08 -4.5040076e-07 -127.54444 0 1572277 -127.54444 -127.54444 -3.1553485e-09 3.6705287e-09 -1.1452476e-08 -1.6840984e-09 -127.54444 0 Loop time of 1.95069 on 1 procs for 858 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 = -127.541791562 -127.544435861 -127.544435861 Force two-norm initial, final = 0.75042 2.6835e-11 Force max component initial, final = 0.721011 2.35937e-11 Final line search alpha, max atom move = 1 2.35937e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5754 | 1.5754 | 1.5754 | 0.0 | 80.76 Neigh | 0.10519 | 0.10519 | 0.10519 | 0.0 | 5.39 Comm | 0.083004 | 0.083004 | 0.083004 | 0.0 | 4.26 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.04 Other | | 0.186 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 446.103 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 : 1572277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572277 -127.50954 -127.50954 88.501859 -35.253735 32.132292 268.62702 -127.50954 0 1572300 -127.51094 -127.51094 2.0554203 -0.78113734 0.47628554 6.4711128 -127.51094 0 1572400 -127.51111 -127.51111 -0.36085496 -0.43510982 -0.46826168 -0.17919338 -127.51111 0 1572500 -127.51111 -127.51111 0.33733969 0.41158101 0.52394972 0.076488333 -127.51111 0 1572600 -127.51111 -127.51111 0.18664965 0.10884092 0.093230411 0.35787761 -127.51111 0 1572700 -127.51111 -127.51111 0.048531891 -0.13358093 -0.0038469597 0.28302356 -127.51111 0 1572800 -127.51111 -127.51111 -0.0023275374 -0.025503054 -0.0073851712 0.025905613 -127.51111 0 1572900 -127.51111 -127.51111 -0.00040959408 -0.0019561583 0.0051244634 -0.0043970873 -127.51111 0 1573000 -127.51111 -127.51111 -2.9473171e-05 -0.0005468643 -0.00036555111 0.00082399589 -127.51111 0 1573100 -127.51111 -127.51111 -3.1482734e-08 -1.9327783e-07 2.6579115e-08 7.225051e-08 -127.51111 0 1573170 -127.51111 -127.51111 -2.7232816e-10 -1.1029594e-10 -8.6938676e-10 1.6269823e-10 -127.51111 0 Loop time of 1.70665 on 1 procs for 893 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 = -127.509538243 -127.51111231 -127.51111231 Force two-norm initial, final = 0.576232 3.02898e-12 Force max component initial, final = 0.553426 1.79147e-12 Final line search alpha, max atom move = 1 1.79147e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3718 | 1.3718 | 1.3718 | 0.0 | 80.38 Neigh | 0.074887 | 0.074887 | 0.074887 | 0.0 | 4.39 Comm | 0.065536 | 0.065536 | 0.065536 | 0.0 | 3.84 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.06 Other | | 0.1932 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 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 : 1573170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573170 -127.48729 -127.48729 60.870364 -26.519715 22.455029 186.67578 -127.48729 0 1573200 -127.48797 -127.48797 -10.71348 -24.227985 -22.955898 15.043445 -127.48797 0 1573300 -127.48805 -127.48805 0.080718876 1.1239077 -0.18761419 -0.69413686 -127.48805 0 1573400 -127.48805 -127.48805 -0.22642456 -0.3333664 -0.0058673344 -0.34003994 -127.48805 0 1573500 -127.48805 -127.48805 -0.015059371 0.095983521 -0.048648457 -0.092513175 -127.48805 0 1573600 -127.48805 -127.48805 0.0021927887 -0.035423779 0.024035714 0.017966431 -127.48805 0 1573700 -127.48805 -127.48805 0.00011829882 0.0012732711 -0.00079009469 -0.00012827999 -127.48805 0 1573800 -127.48805 -127.48805 6.661959e-07 -2.6261064e-06 4.2759652e-06 3.4872884e-07 -127.48805 0 1573900 -127.48805 -127.48805 3.4472282e-09 1.3928835e-06 3.1195698e-07 -1.6944988e-06 -127.48805 0 1573989 -127.48805 -127.48805 7.2873142e-09 9.8359e-09 4.2888714e-09 7.7371711e-09 -127.48805 0 Loop time of 1.51062 on 1 procs for 819 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 = -127.487290574 -127.488051572 -127.488051572 Force two-norm initial, final = 0.40085 3.64471e-11 Force max component initial, final = 0.384674 2.0272e-11 Final line search alpha, max atom move = 1 2.0272e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2608 | 1.2608 | 1.2608 | 0.0 | 83.46 Neigh | 0.059855 | 0.059855 | 0.059855 | 0.0 | 3.96 Comm | 0.042685 | 0.042685 | 0.042685 | 0.0 | 2.83 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.016451 | 0.016451 | 0.016451 | 0.0 | 1.09 Other | | 0.1306 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51708 ave 51708 max 51708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51708 Ave neighs/atom = 445.759 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 : 1573989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573989 -127.47509 -127.47509 37.400769 -9.8029309 13.794084 108.21115 -127.47509 0 1574000 -127.47528 -127.47528 2.2924579 2.849543 -26.193035 30.220865 -127.47528 0 1574100 -127.47533 -127.47533 1.5868286 3.3633943 -0.97735938 2.374451 -127.47533 0 1574200 -127.47534 -127.47534 0.21872327 0.20288513 0.20427865 0.24900603 -127.47534 0 1574300 -127.47534 -127.47534 0.00041073923 0.083021471 0.025882396 -0.10767165 -127.47534 0 1574400 -127.47534 -127.47534 -0.0095405511 -0.0029647066 0.077695535 -0.10335248 -127.47534 0 1574500 -127.47534 -127.47534 -2.2270608e-05 -3.0185192e-05 -2.9481572e-05 -7.1450612e-06 -127.47534 0 1574600 -127.47534 -127.47534 -2.9822256e-06 9.0837161e-06 -1.9802329e-05 1.7719362e-06 -127.47534 0 1574700 -127.47534 -127.47534 -2.420121e-08 -4.4487673e-08 -7.3602245e-09 -2.0755733e-08 -127.47534 0 1574800 -127.47534 -127.47534 4.332252e-10 -3.8325074e-10 2.7567877e-09 -1.0738614e-09 -127.47534 0 1574863 -127.47534 -127.47534 1.6116673e-09 -3.8791475e-09 -1.1874307e-09 9.90158e-09 -127.47534 0 Loop time of 1.36936 on 1 procs for 874 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 = -127.475092967 -127.475335415 -127.475335415 Force two-norm initial, final = 0.230783 2.38677e-11 Force max component initial, final = 0.22302 2.04069e-11 Final line search alpha, max atom move = 1 2.04069e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 82.09 Neigh | 0.046968 | 0.046968 | 0.046968 | 0.0 | 3.43 Comm | 0.05766 | 0.05766 | 0.05766 | 0.0 | 4.21 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.06 Other | | 0.1396 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 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 : 1574863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574863 -127.4729 -127.4729 4.4201854 -4.6892198 0.57863828 17.371138 -127.4729 0 1574900 -127.47291 -127.47291 -0.016342802 -0.15581532 0.11071697 -0.0039300546 -127.47291 0 1575000 -127.47291 -127.47291 0.091539713 0.28179047 -0.089730021 0.082558688 -127.47291 0 1575100 -127.47291 -127.47291 0.023606863 0.01750855 0.030364892 0.022947145 -127.47291 0 1575200 -127.47291 -127.47291 0.017144982 0.0012415823 0.040292718 0.0099006457 -127.47291 0 1575238 -127.47291 -127.47291 0.00010138145 -0.0013870496 0.0013309045 0.0003602894 -127.47291 0 Loop time of 0.554449 on 1 procs for 375 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 = -127.472901475 -127.472909614 -127.472909614 Force two-norm initial, final = 0.0382044 6.03016e-06 Force max component initial, final = 0.0358048 2.85899e-06 Final line search alpha, max atom move = 1 2.85899e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47327 | 0.47327 | 0.47327 | 0.0 | 85.36 Neigh | 0.0084341 | 0.0084341 | 0.0084341 | 0.0 | 1.52 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 3.29 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.06 Other | | 0.05405 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51741 ave 51741 max 51741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51741 Ave neighs/atom = 446.043 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 : 1575238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575238 -127.48069 -127.48069 -20.848564 7.492931 -7.4662112 -62.57241 -127.48069 0 1575300 -127.48078 -127.48078 -0.18739157 0.026720353 0.24184446 -0.83073953 -127.48078 0 1575400 -127.48078 -127.48078 0.009054188 -0.15205933 0.30838938 -0.12916749 -127.48078 0 1575500 -127.48078 -127.48078 0.033241631 0.040743111 0.066023986 -0.0070422037 -127.48078 0 1575600 -127.48078 -127.48078 0.00022777064 -0.0029358291 0.011266727 -0.0076475862 -127.48078 0 1575700 -127.48078 -127.48078 5.9516575e-07 7.2417999e-07 1.6973928e-06 -6.360755e-07 -127.48078 0 1575800 -127.48078 -127.48078 2.116653e-09 1.3003309e-10 1.8248767e-08 -1.2028841e-08 -127.48078 0 1575900 -127.48078 -127.48078 -8.0636282e-09 -1.4490979e-08 -3.7229396e-09 -5.9769658e-09 -127.48078 0 1575907 -127.48078 -127.48078 7.51895e-09 6.685025e-09 1.004315e-08 5.8286755e-09 -127.48078 0 Loop time of 1.89994 on 1 procs for 669 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 = -127.480693321 -127.480779649 -127.480779649 Force two-norm initial, final = 0.133807 3.43045e-11 Force max component initial, final = 0.128974 2.06998e-11 Final line search alpha, max atom move = 1 2.06998e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5564 | 1.5564 | 1.5564 | 0.0 | 81.92 Neigh | 0.080686 | 0.080686 | 0.080686 | 0.0 | 4.25 Comm | 0.0577 | 0.0577 | 0.0577 | 0.0 | 3.04 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.04 Other | | 0.2042 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51749 ave 51749 max 51749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51749 Ave neighs/atom = 446.112 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 : 1575907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575907 -127.4985 -127.4985 -45.866034 21.409962 -16.570046 -142.43802 -127.4985 0 1576000 -127.49895 -127.49895 -4.1488401 -9.8582178 2.9169327 -5.5052353 -127.49895 0 1576100 -127.49896 -127.49896 0.070052962 0.0066975213 0.17320411 0.030257253 -127.49896 0 1576200 -127.49896 -127.49896 0.1372371 0.092472252 0.083046106 0.23619295 -127.49896 0 1576300 -127.49896 -127.49896 -0.0015536987 0.013045346 -0.0018878504 -0.015818592 -127.49896 0 1576400 -127.49896 -127.49896 -0.0011885785 0.000945086 0.004437305 -0.0089481265 -127.49896 0 1576500 -127.49896 -127.49896 -0.00012294458 -0.00020103785 -4.6732861e-05 -0.00012106303 -127.49896 0 1576600 -127.49896 -127.49896 -1.6437112e-06 -1.643187e-06 -1.9062353e-06 -1.3817113e-06 -127.49896 0 1576697 -127.49896 -127.49896 1.1392521e-09 -6.4157764e-10 -4.3431328e-10 4.4936474e-09 -127.49896 0 Loop time of 1.31358 on 1 procs for 790 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 = -127.498499788 -127.498955505 -127.498955505 Force two-norm initial, final = 0.305702 2.12132e-11 Force max component initial, final = 0.293576 9.26184e-12 Final line search alpha, max atom move = 1 9.26184e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0771 | 1.0771 | 1.0771 | 0.0 | 82.00 Neigh | 0.059258 | 0.059258 | 0.059258 | 0.0 | 4.51 Comm | 0.045863 | 0.045863 | 0.045863 | 0.0 | 3.49 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.06 Other | | 0.1303 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51741 ave 51741 max 51741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51741 Ave neighs/atom = 446.043 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 : 1576697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576697 -127.52631 -127.52631 -69.947462 27.445649 -24.795994 -212.49204 -127.52631 0 1576700 -127.52641 -127.52641 24.725974 -83.573875 9.4421044 148.30969 -127.52641 0 1576800 -127.52739 -127.52739 -4.7601022 -1.4808861 -6.6408963 -6.1585243 -127.52739 0 1576900 -127.5274 -127.5274 0.0900814 1.7399506 -0.41370401 -1.0560024 -127.5274 0 1577000 -127.5274 -127.5274 -0.025549565 0.11325277 0.0047204472 -0.19462192 -127.5274 0 1577100 -127.5274 -127.5274 -0.00050252643 -0.0011975117 -0.0027285745 0.0024185069 -127.5274 0 1577200 -127.5274 -127.5274 1.1877199e-07 2.6521916e-05 -2.0898621e-05 -5.2669791e-06 -127.5274 0 1577266 -127.5274 -127.5274 -6.6261669e-06 -1.4430696e-05 -3.7415208e-06 -1.7062841e-06 -127.5274 0 Loop time of 1.09532 on 1 procs for 569 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 = -127.526309436 -127.527395329 -127.527395329 Force two-norm initial, final = 0.455492 3.10298e-08 Force max component initial, final = 0.43791 2.97328e-08 Final line search alpha, max atom move = 1 2.97328e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8976 | 0.8976 | 0.8976 | 0.0 | 81.95 Neigh | 0.069258 | 0.069258 | 0.069258 | 0.0 | 6.32 Comm | 0.034513 | 0.034513 | 0.034513 | 0.0 | 3.15 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.05 Other | | 0.0932 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 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 : 1577266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577266 -127.56401 -127.56401 -93.721484 34.683452 -33.632677 -282.21523 -127.56401 0 1577300 -127.56584 -127.56584 7.7934941 -12.587732 -5.016994 40.985208 -127.56584 0 1577400 -127.56597 -127.56597 4.4646846 5.2548471 0.73822189 7.4009848 -127.56597 0 1577500 -127.56597 -127.56597 0.024812556 -0.062780408 0.51953135 -0.38231327 -127.56597 0 1577600 -127.56597 -127.56597 0.093154182 -0.050562943 0.13595377 0.19407172 -127.56597 0 1577700 -127.56597 -127.56597 -0.013593871 0.0085559451 0.023520724 -0.072858282 -127.56597 0 1577800 -127.56597 -127.56597 -0.0039349789 0.0016198164 -0.033425112 0.020000359 -127.56597 0 1577900 -127.56597 -127.56597 -0.0041249356 -0.0027787224 -0.0033620244 -0.0062340602 -127.56597 0 1578000 -127.56597 -127.56597 -5.2259345e-06 -1.7364091e-05 1.7808328e-05 -1.6122041e-05 -127.56597 0 1578100 -127.56597 -127.56597 -1.5440915e-07 -1.4333884e-07 -1.5569344e-07 -1.6419517e-07 -127.56597 0 1578199 -127.56597 -127.56597 8.8190425e-10 2.8921036e-09 -9.0025016e-10 6.5385936e-10 -127.56597 0 Loop time of 1.66551 on 1 procs for 933 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 = -127.564006677 -127.565969482 -127.565969482 Force two-norm initial, final = 0.604739 7.49304e-12 Force max component initial, final = 0.581487 5.95727e-12 Final line search alpha, max atom move = 1 5.95727e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3423 | 1.3423 | 1.3423 | 0.0 | 80.59 Neigh | 0.090481 | 0.090481 | 0.090481 | 0.0 | 5.43 Comm | 0.069291 | 0.069291 | 0.069291 | 0.0 | 4.16 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.06 Other | | 0.1623 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578199 -127.61129 -127.61129 -113.50892 43.25943 -40.65726 -343.12893 -127.61129 0 1578200 -127.61143 -127.61143 50.079592 90.500217 59.01208 0.72647855 -127.61143 0 1578300 -127.61424 -127.61424 2.1820466 -1.919912 3.069095 5.3969568 -127.61424 0 1578400 -127.61427 -127.61427 -0.89722955 -0.75075896 -0.56563172 -1.375298 -127.61427 0 1578500 -127.61427 -127.61427 -0.13236874 0.70481087 -0.85461078 -0.2473063 -127.61427 0 1578600 -127.61427 -127.61427 -0.052430166 -0.081244658 -0.1269672 0.050921362 -127.61427 0 1578700 -127.61427 -127.61427 -0.0021652019 0.022791815 0.001458282 -0.030745702 -127.61427 0 1578800 -127.61427 -127.61427 0.0011599407 -0.0038979172 0.00088431345 0.006493426 -127.61427 0 1578900 -127.61427 -127.61427 -1.2988766e-05 0.00010678595 0.00013243093 -0.00027818318 -127.61427 0 1579000 -127.61427 -127.61427 1.2324637e-07 8.036702e-08 2.2736143e-07 6.2010652e-08 -127.61427 0 1579019 -127.61427 -127.61427 -1.7745408e-08 -4.1154894e-08 -2.6484293e-08 1.4402964e-08 -127.61427 0 Loop time of 1.38163 on 1 procs for 820 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 = -127.611293916 -127.614274922 -127.614274922 Force two-norm initial, final = 0.735709 1.34042e-10 Force max component initial, final = 0.706817 8.47451e-11 Final line search alpha, max atom move = 1 8.47451e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0785 | 1.0785 | 1.0785 | 0.0 | 78.06 Neigh | 0.11607 | 0.11607 | 0.11607 | 0.0 | 8.40 Comm | 0.048431 | 0.048431 | 0.048431 | 0.0 | 3.51 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.06 Other | | 0.1376 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 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 : 1579019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579019 -127.66712 -127.66712 -130.77337 51.890762 -48.20267 -396.00819 -127.66712 0 1579100 -127.67107 -127.67107 -13.006602 -35.997249 -14.111832 11.089275 -127.67107 0 1579200 -127.67116 -127.67116 -0.53942268 -0.71602168 -0.98168542 0.07943905 -127.67116 0 1579300 -127.67116 -127.67116 -0.63787877 -0.53418526 -1.0674325 -0.31201858 -127.67116 0 1579400 -127.67116 -127.67116 -0.13528044 -1.105601 -0.64758842 1.3473481 -127.67116 0 1579500 -127.67116 -127.67116 0.0044658679 0.0020600229 0.021870118 -0.010532537 -127.67116 0 1579600 -127.67116 -127.67116 0.003477195 0.0077963539 0.00096604328 0.0016691878 -127.67116 0 1579700 -127.67116 -127.67116 0.00039368342 0.0019696734 -0.00047047075 -0.00031815239 -127.67116 0 1579800 -127.67116 -127.67116 -2.4497242e-06 -0.00023230472 -0.00015186011 0.00037681566 -127.67116 0 1579900 -127.67116 -127.67116 9.5018601e-09 -4.1725497e-08 1.1029509e-07 -4.0064015e-08 -127.67116 0 1579910 -127.67116 -127.67116 -5.6188687e-09 -1.1903308e-09 -3.1331784e-08 1.5665508e-08 -127.67116 0 Loop time of 1.53563 on 1 procs for 891 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 = -127.667124478 -127.671158387 -127.671158387 Force two-norm initial, final = 0.849807 7.96232e-11 Force max component initial, final = 0.815496 6.45018e-11 Final line search alpha, max atom move = 1 6.45018e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 79.69 Neigh | 0.11848 | 0.11848 | 0.11848 | 0.0 | 7.72 Comm | 0.051331 | 0.051331 | 0.051331 | 0.0 | 3.34 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.06 Other | | 0.141 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579910 -127.72934 -127.72934 -146.09355 54.377105 -57.750909 -434.90684 -127.72934 0 1580000 -127.73413 -127.73413 -26.403203 -16.819421 -44.401706 -17.988481 -127.73413 0 1580100 -127.73422 -127.73422 0.75250294 1.2867591 0.23606719 0.73468259 -127.73422 0 1580200 -127.73423 -127.73423 -0.14834586 -0.98983271 0.518755 0.026040121 -127.73423 0 1580300 -127.73423 -127.73423 0.4788898 0.75550367 0.25656078 0.42460496 -127.73423 0 1580400 -127.73423 -127.73423 0.17613176 0.40692911 0.03956318 0.081902972 -127.73423 0 1580500 -127.73423 -127.73423 0.09161765 0.15366324 -0.085326203 0.20651591 -127.73423 0 1580600 -127.73423 -127.73423 0.053568656 -0.039016948 0.053175228 0.14654769 -127.73423 0 1580700 -127.73423 -127.73423 0.013619345 0.030034694 -0.023625423 0.034448763 -127.73423 0 1580800 -127.73423 -127.73423 0.0053863592 0.01302099 -9.8027694e-05 0.0032361157 -127.73423 0 1580900 -127.73423 -127.73423 4.11911e-05 0.00010392853 -2.7694154e-06 2.2414183e-05 -127.73423 0 1581000 -127.73423 -127.73423 9.6809678e-06 1.0945776e-05 1.1809268e-05 6.2878586e-06 -127.73423 0 1581100 -127.73423 -127.73423 -1.5510808e-08 -2.3722094e-08 -2.3521223e-08 7.1089407e-10 -127.73423 0 1581143 -127.73423 -127.73423 -1.6184362e-10 -1.3013682e-09 -1.5955792e-10 9.7539521e-10 -127.73423 0 Loop time of 2.45283 on 1 procs for 1233 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 = -127.729341365 -127.734227635 -127.734227635 Force two-norm initial, final = 0.933402 6.70469e-12 Force max component initial, final = 0.895288 2.67765e-12 Final line search alpha, max atom move = 1 2.67765e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9223 | 1.9223 | 1.9223 | 0.0 | 78.37 Neigh | 0.22096 | 0.22096 | 0.22096 | 0.0 | 9.01 Comm | 0.095297 | 0.095297 | 0.095297 | 0.0 | 3.89 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.05 Other | | 0.2126 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 Neighbor list builds = 131 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 : 1581143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581143 -127.79394 -127.79394 -146.08069 58.391036 -62.914712 -433.7184 -127.79394 0 1581200 -127.79871 -127.79871 -3.8201791 -10.557281 3.7774976 -4.6807537 -127.79871 0 1581300 -127.79896 -127.79896 -0.17154691 -0.38575598 0.019372475 -0.14825722 -127.79896 0 1581400 -127.79896 -127.79896 -0.008596028 -0.020653044 -0.017890329 0.012755289 -127.79896 0 1581500 -127.79896 -127.79896 -0.16134786 -0.27072028 -0.043429557 -0.16989375 -127.79896 0 1581600 -127.79896 -127.79896 0.013323186 0.10796491 -0.056852065 -0.011143285 -127.79896 0 1581700 -127.79896 -127.79896 0.00033275596 -0.0035074308 0.0025021847 0.0020035139 -127.79896 0 1581741 -127.79896 -127.79896 -0.00031835556 0.0020905869 -0.0013056093 -0.0017400444 -127.79896 0 Loop time of 1.0297 on 1 procs for 598 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 = -127.793943523 -127.798958741 -127.798958741 Force two-norm initial, final = 0.934022 6.87875e-06 Force max component initial, final = 0.8925 4.29978e-06 Final line search alpha, max atom move = 1 4.29978e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76843 | 0.76843 | 0.76843 | 0.0 | 74.63 Neigh | 0.12363 | 0.12363 | 0.12363 | 0.0 | 12.01 Comm | 0.039845 | 0.039845 | 0.039845 | 0.0 | 3.87 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.06 Other | | 0.097 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51967 ave 51967 max 51967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51967 Ave neighs/atom = 447.991 Neighbor list builds = 120 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581741 -127.85367 -127.85367 -132.25401 58.814918 -64.205671 -391.37129 -127.85367 0 1581800 -127.85761 -127.85761 0.88521806 1.5700169 2.2074563 -1.121819 -127.85761 0 1581900 -127.85779 -127.85779 -0.34462493 -2.4078471 -3.1851525 4.5591248 -127.85779 0 1582000 -127.85781 -127.85781 0.0054721008 0.00042903795 0.054614634 -0.038627369 -127.85781 0 1582100 -127.85781 -127.85781 0.21211046 0.047771782 0.43071309 0.15784649 -127.85781 0 1582200 -127.85781 -127.85781 0.073274441 0.1312198 0.047579955 0.041023565 -127.85781 0 1582300 -127.85781 -127.85781 -0.0058865759 -0.01716651 0.0056603079 -0.0061535255 -127.85781 0 1582400 -127.85781 -127.85781 -2.7346428e-05 1.3093177e-05 -6.4950501e-05 -3.0181961e-05 -127.85781 0 1582500 -127.85781 -127.85781 1.1494718e-06 2.9137659e-06 -3.2275626e-06 3.762212e-06 -127.85781 0 1582519 -127.85781 -127.85781 -4.0203862e-09 -6.5624448e-09 -3.8994796e-09 -1.5992341e-09 -127.85781 0 Loop time of 1.69831 on 1 procs for 778 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 = -127.853666227 -127.857808162 -127.857808162 Force two-norm initial, final = 0.846967 2.50068e-11 Force max component initial, final = 0.80506 1.34925e-11 Final line search alpha, max atom move = 1 1.34925e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2552 | 1.2552 | 1.2552 | 0.0 | 73.91 Neigh | 0.23194 | 0.23194 | 0.23194 | 0.0 | 13.66 Comm | 0.052429 | 0.052429 | 0.052429 | 0.0 | 3.09 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.05 Other | | 0.1577 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51919 ave 51919 max 51919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51919 Ave neighs/atom = 447.578 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 : 1582519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582519 -127.8983 -127.8983 -98.093857 54.231525 -61.573401 -286.93969 -127.8983 0 1582600 -127.90046 -127.90046 -0.47524605 4.5867223 1.3211582 -7.3336186 -127.90046 0 1582700 -127.9005 -127.9005 -0.31704278 -0.29275371 1.7319349 -2.3903096 -127.9005 0 1582800 -127.9005 -127.9005 -0.40626101 -0.65584591 -0.3904115 -0.1725256 -127.9005 0 1582900 -127.9005 -127.9005 0.028193264 0.039968411 0.031731739 0.012879642 -127.9005 0 1583000 -127.9005 -127.9005 2.6215803e-05 1.8485284e-05 1.7071663e-05 4.3090462e-05 -127.9005 0 1583100 -127.9005 -127.9005 8.4997006e-08 1.2472796e-06 -1.4126048e-06 4.2031629e-07 -127.9005 0 1583200 -127.9005 -127.9005 1.434659e-08 2.9485645e-08 2.0732992e-10 1.3346796e-08 -127.9005 0 1583300 -127.9005 -127.9005 -1.7143843e-09 3.054065e-10 -4.9254026e-09 -5.231569e-10 -127.9005 0 1583330 -127.9005 -127.9005 -1.5807211e-09 6.1236786e-10 -1.3153364e-09 -4.0391947e-09 -127.9005 0 Loop time of 1.60412 on 1 procs for 811 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 = -127.898297046 -127.90050472 -127.90050472 Force two-norm initial, final = 0.630018 9.36218e-12 Force max component initial, final = 0.590048 8.30648e-12 Final line search alpha, max atom move = 1 8.30648e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 79.23 Neigh | 0.12417 | 0.12417 | 0.12417 | 0.0 | 7.74 Comm | 0.054025 | 0.054025 | 0.054025 | 0.0 | 3.37 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.05 Other | | 0.154 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 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 : 1583330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583330 -127.91588 -127.91588 -35.325428 50.101002 -48.514449 -107.56284 -127.91588 0 1583400 -127.91619 -127.91619 -0.092873543 4.0095437 -0.35015702 -3.9380073 -127.91619 0 1583500 -127.9162 -127.9162 0.4181978 0.50692718 0.73471543 0.012950802 -127.9162 0 1583600 -127.9162 -127.9162 -0.11523328 0.13519999 -0.42973001 -0.051169826 -127.9162 0 1583700 -127.9162 -127.9162 0.0028533971 0.017740662 0.049472097 -0.058652568 -127.9162 0 1583800 -127.9162 -127.9162 0.016047936 0.035470844 -0.016214872 0.028887835 -127.9162 0 1583900 -127.9162 -127.9162 0.00013728423 0.00052589138 0.00064836547 -0.00076240415 -127.9162 0 1584000 -127.9162 -127.9162 9.3607104e-05 9.2215609e-05 0.00011892878 6.967692e-05 -127.9162 0 1584100 -127.9162 -127.9162 1.0414538e-06 -4.761899e-06 -4.7071323e-06 1.2593393e-05 -127.9162 0 1584200 -127.9162 -127.9162 8.1926035e-09 -5.3878148e-09 3.0490697e-08 -5.2507193e-10 -127.9162 0 1584293 -127.9162 -127.9162 1.2220336e-09 2.476899e-09 5.9436466e-11 1.1297653e-09 -127.9162 0 Loop time of 1.53586 on 1 procs for 963 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 = -127.915877621 -127.916197353 -127.916197353 Force two-norm initial, final = 0.269202 6.29584e-12 Force max component initial, final = 0.221136 5.09124e-12 Final line search alpha, max atom move = 1 5.09124e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2702 | 1.2702 | 1.2702 | 0.0 | 82.71 Neigh | 0.064677 | 0.064677 | 0.064677 | 0.0 | 4.21 Comm | 0.050154 | 0.050154 | 0.050154 | 0.0 | 3.27 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.06 Other | | 0.1497 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51989 ave 51989 max 51989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51989 Ave neighs/atom = 448.181 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 : 1584293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584293 -127.89842 -127.89842 43.200859 36.653085 -27.244127 120.19362 -127.89842 0 1584300 -127.89866 -127.89866 9.9826276 21.75901 -3.4051217 11.593994 -127.89866 0 1584400 -127.89877 -127.89877 -0.12604639 -1.1921861 1.123332 -0.30928506 -127.89877 0 1584500 -127.89878 -127.89878 -0.025870854 -0.024827417 -0.059051254 0.0062661105 -127.89878 0 1584600 -127.89878 -127.89878 0.025162651 0.054719537 0.014980741 0.0057876761 -127.89878 0 1584700 -127.89878 -127.89878 0.00024747231 0.00031924267 0.0004222819 8.9236056e-07 -127.89878 0 1584800 -127.89878 -127.89878 -5.0993905e-08 -8.9225502e-08 -2.3511685e-08 -4.0244528e-08 -127.89878 0 1584887 -127.89878 -127.89878 -4.5491573e-09 -7.2294239e-09 3.4805279e-10 -6.7661007e-09 -127.89878 0 Loop time of 1.4382 on 1 procs for 594 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 = -127.898418125 -127.898775811 -127.898775811 Force two-norm initial, final = 0.271093 2.06113e-11 Force max component initial, final = 0.247083 1.48627e-11 Final line search alpha, max atom move = 1 1.48627e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.171 | 1.171 | 1.171 | 0.0 | 81.42 Neigh | 0.074836 | 0.074836 | 0.074836 | 0.0 | 5.20 Comm | 0.061236 | 0.061236 | 0.061236 | 0.0 | 4.26 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.04 Other | | 0.1304 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51989 ave 51989 max 51989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51989 Ave neighs/atom = 448.181 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 : 1584887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584887 -127.84777 -127.84777 122.21124 19.5233 -5.1345659 352.245 -127.84777 0 1584900 -127.85011 -127.85011 -6.8930995 2.6744579 -7.1082819 -16.245475 -127.85011 0 1585000 -127.85065 -127.85065 3.3491325 3.7194073 4.7637446 1.5642457 -127.85065 0 1585100 -127.85067 -127.85067 -1.4072281 -2.1443469 -0.097394873 -1.9799426 -127.85067 0 1585200 -127.85067 -127.85067 -0.3201433 -0.16235764 0.1925348 -0.99060708 -127.85067 0 1585300 -127.85068 -127.85068 0.38226761 0.10718004 0.77707851 0.26254429 -127.85068 0 1585400 -127.85068 -127.85068 -0.088231177 0.08591456 -0.067010582 -0.28359751 -127.85068 0 1585500 -127.85068 -127.85068 0.023901806 0.02291276 -0.12563626 0.17442892 -127.85068 0 1585600 -127.85068 -127.85068 0.12014399 0.077705626 0.12503698 0.15768937 -127.85068 0 1585686 -127.85068 -127.85068 -3.3779332e-05 4.0027598e-05 -8.9917048e-05 -5.1448547e-05 -127.85068 0 Loop time of 1.90434 on 1 procs for 799 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 = -127.847773436 -127.850675322 -127.850675322 Force two-norm initial, final = 0.74646 1.39973e-06 Force max component initial, final = 0.724181 3.23399e-07 Final line search alpha, max atom move = 1 3.23399e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 75.39 Neigh | 0.20658 | 0.20658 | 0.20658 | 0.0 | 10.85 Comm | 0.069822 | 0.069822 | 0.069822 | 0.0 | 3.67 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.04 Other | | 0.1911 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 142 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 : 1585686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585686 -127.7753 -127.7753 182.14668 -1.3128952 14.647912 533.10504 -127.7753 0 1585700 -127.78036 -127.78036 29.074933 17.869776 83.839358 -14.484334 -127.78036 0 1585800 -127.78153 -127.78153 -2.1955074 -2.1766544 -1.5103472 -2.8995207 -127.78153 0 1585900 -127.78156 -127.78156 0.7562468 -0.62493281 0.72142055 2.1722527 -127.78156 0 1586000 -127.78156 -127.78156 0.067015085 -0.21056122 -0.27978078 0.69138725 -127.78156 0 1586100 -127.78156 -127.78156 -0.023796536 -0.13523945 0.077029824 -0.013179986 -127.78156 0 1586200 -127.78156 -127.78156 -0.036939003 -0.047610749 -0.0039977351 -0.059208526 -127.78156 0 1586300 -127.78156 -127.78156 -0.037782179 -0.050195297 -0.04963341 -0.013517828 -127.78156 0 1586400 -127.78156 -127.78156 0.00040129114 -0.00090430245 -0.0024636528 0.0045718287 -127.78156 0 1586500 -127.78156 -127.78156 3.029293e-05 0.00093310011 0.0007883762 -0.0016305975 -127.78156 0 1586600 -127.78156 -127.78156 -0.00015996839 -0.0003304332 0.00027937597 -0.00042884795 -127.78156 0 1586700 -127.78156 -127.78156 -3.6756937e-06 2.0189337e-05 -7.9780135e-06 -2.3238405e-05 -127.78156 0 1586800 -127.78156 -127.78156 -1.9809169e-08 -3.6777176e-07 4.0482054e-07 -9.6476292e-08 -127.78156 0 1586831 -127.78156 -127.78156 -3.2361897e-09 -7.0625113e-10 1.1530608e-09 -1.0155379e-08 -127.78156 0 Loop time of 2.47253 on 1 procs for 1145 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 = -127.775296034 -127.781563645 -127.781563645 Force two-norm initial, final = 1.12787 2.6318e-11 Force max component initial, final = 1.09629 2.08823e-11 Final line search alpha, max atom move = 1 2.08823e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9806 | 1.9806 | 1.9806 | 0.0 | 80.11 Neigh | 0.14575 | 0.14575 | 0.14575 | 0.0 | 5.89 Comm | 0.070245 | 0.070245 | 0.070245 | 0.0 | 2.84 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.05 Other | | 0.2743 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586831 -127.69439 -127.69439 210.19764 -20.887692 25.270212 626.21039 -127.69439 0 1586900 -127.70255 -127.70255 -2.1142045 -3.3727984 -3.6410463 0.67123128 -127.70255 0 1587000 -127.70278 -127.70278 -0.40827617 -0.84177111 0.76950459 -1.152562 -127.70278 0 1587100 -127.70279 -127.70279 0.0086190715 -0.69357795 0.35747745 0.36195772 -127.70279 0 1587200 -127.70279 -127.70279 -0.24674806 0.40524813 -0.30963864 -0.83585367 -127.70279 0 1587300 -127.70279 -127.70279 0.11269678 0.014110992 0.14255524 0.18142411 -127.70279 0 1587400 -127.70279 -127.70279 0.047040291 0.12436934 0.063424613 -0.04667308 -127.70279 0 1587500 -127.70279 -127.70279 0.0034673266 -0.00026526924 0.020633967 -0.0099667179 -127.70279 0 1587600 -127.70279 -127.70279 -5.8497894e-05 0.00047602636 -0.00017990756 -0.00047161249 -127.70279 0 1587700 -127.70279 -127.70279 -4.6977236e-07 6.0045146e-07 -1.61588e-06 -3.9388852e-07 -127.70279 0 1587721 -127.70279 -127.70279 5.9787776e-08 6.6323733e-08 5.5993514e-08 5.7046081e-08 -127.70279 0 Loop time of 1.77635 on 1 procs for 890 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 = -127.694389708 -127.702791673 -127.702791673 Force two-norm initial, final = 1.32621 3.14163e-10 Force max component initial, final = 1.28826 1.36524e-10 Final line search alpha, max atom move = 1 1.36524e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.278 | 1.278 | 1.278 | 0.0 | 71.95 Neigh | 0.22724 | 0.22724 | 0.22724 | 0.0 | 12.79 Comm | 0.057889 | 0.057889 | 0.057889 | 0.0 | 3.26 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.05 Other | | 0.212 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51836 ave 51836 max 51836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51836 Ave neighs/atom = 446.862 Neighbor list builds = 167 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587721 -127.61448 -127.61448 216.1768 -31.813975 30.24023 650.10414 -127.61448 0 1587800 -127.62321 -127.62321 -4.9591969 2.6988167 -9.86592 -7.7104873 -127.62321 0 1587900 -127.62331 -127.62331 -0.45925563 -0.80058592 -0.30919569 -0.26798528 -127.62331 0 1588000 -127.62331 -127.62331 -0.60903619 -1.1998968 -1.0788175 0.45160578 -127.62331 0 1588100 -127.62331 -127.62331 -0.18229675 0.059885857 -0.40235831 -0.20441778 -127.62331 0 1588200 -127.62331 -127.62331 -0.016392139 0.019593258 -0.023788283 -0.044981392 -127.62331 0 1588253 -127.62331 -127.62331 0.0070648701 -0.00066299528 0.013892493 0.0079651126 -127.62331 0 Loop time of 1.49506 on 1 procs for 532 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 = -127.614484779 -127.623310473 -127.623310473 Force two-norm initial, final = 1.37759 5.08105e-05 Force max component initial, final = 1.33803 2.86052e-05 Final line search alpha, max atom move = 1 2.86052e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1763 | 1.1763 | 1.1763 | 0.0 | 78.68 Neigh | 0.13464 | 0.13464 | 0.13464 | 0.0 | 9.01 Comm | 0.037823 | 0.037823 | 0.037823 | 0.0 | 2.53 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.04 Other | | 0.1456 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51798 ave 51798 max 51798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51798 Ave neighs/atom = 446.534 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588253 -127.54094 -127.54094 202.5047 -42.469737 30.182323 619.80152 -127.54094 0 1588300 -127.54845 -127.54845 -3.1912018 3.229658 -2.7190765 -10.084187 -127.54845 0 1588400 -127.54889 -127.54889 -9.5506105 -4.5486817 -14.108422 -9.9947275 -127.54889 0 1588500 -127.5489 -127.5489 0.90497745 1.5623218 -0.18481673 1.3374273 -127.5489 0 1588600 -127.5489 -127.5489 -0.10790745 -0.12322665 -0.084780029 -0.11571568 -127.5489 0 1588700 -127.5489 -127.5489 0.0084500577 0.032916274 -0.057073571 0.04950747 -127.5489 0 1588800 -127.5489 -127.5489 0.001030828 -0.0077680536 0.0060361233 0.0048244143 -127.5489 0 1588900 -127.5489 -127.5489 -2.1604457e-05 0.00018366001 -0.00049912849 0.00025065511 -127.5489 0 1588974 -127.5489 -127.5489 -2.6663683e-05 5.813795e-06 6.7714714e-05 -0.00015351956 -127.5489 0 Loop time of 1.62488 on 1 procs for 721 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 = -127.540935043 -127.548896945 -127.548896945 Force two-norm initial, final = 1.31475 3.46982e-07 Force max component initial, final = 1.27627 3.1611e-07 Final line search alpha, max atom move = 1 3.1611e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1939 | 1.1939 | 1.1939 | 0.0 | 73.48 Neigh | 0.23127 | 0.23127 | 0.23127 | 0.0 | 14.23 Comm | 0.060325 | 0.060325 | 0.060325 | 0.0 | 3.71 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.05 Other | | 0.1385 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51729 ave 51729 max 51729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51729 Ave neighs/atom = 445.94 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588974 -127.47639 -127.47639 182.43854 -42.329258 28.211642 561.43323 -127.47639 0 1589000 -127.48216 -127.48216 52.945363 65.272494 -9.8487904 103.41239 -127.48216 0 1589100 -127.48284 -127.48284 -4.900544 -5.1942629 -5.4985596 -4.0088096 -127.48284 0 1589200 -127.48285 -127.48285 -0.15926303 -0.19078362 0.15280636 -0.43981182 -127.48285 0 1589300 -127.48285 -127.48285 0.162203 0.021074825 0.22009964 0.24543454 -127.48285 0 1589400 -127.48285 -127.48285 -0.00092576113 -0.00041136302 1.9015048e-05 -0.0023849354 -127.48285 0 1589500 -127.48285 -127.48285 -2.2272806e-06 -3.5889736e-05 3.286887e-05 -3.6609757e-06 -127.48285 0 1589600 -127.48285 -127.48285 1.311349e-09 -6.1366342e-08 9.7191878e-09 5.5581202e-08 -127.48285 0 1589700 -127.48285 -127.48285 8.5313654e-09 7.4131786e-09 7.3088481e-09 1.0872069e-08 -127.48285 0 1589754 -127.48285 -127.48285 -4.8151016e-09 -5.999838e-09 -5.0773015e-09 -3.3681654e-09 -127.48285 0 Loop time of 1.43701 on 1 procs for 780 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 = -127.47638951 -127.482852395 -127.482852395 Force two-norm initial, final = 1.19115 1.79787e-11 Force max component initial, final = 1.15663 1.23669e-11 Final line search alpha, max atom move = 1 1.23669e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 77.48 Neigh | 0.10215 | 0.10215 | 0.10215 | 0.0 | 7.11 Comm | 0.058272 | 0.058272 | 0.058272 | 0.0 | 4.06 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.05 Other | | 0.1623 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51705 ave 51705 max 51705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51705 Ave neighs/atom = 445.733 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 : 1589754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589754 -127.42171 -127.42171 157.35741 -40.855878 26.667632 486.26048 -127.42171 0 1589800 -127.42628 -127.42628 5.2319302 5.82238 6.6723299 3.2010808 -127.42628 0 1589900 -127.42654 -127.42654 -6.3481777 -8.9057785 -5.0642381 -5.0745163 -127.42654 0 1590000 -127.42654 -127.42654 0.13161945 0.23190115 0.026285135 0.13667206 -127.42654 0 1590100 -127.42655 -127.42655 0.0060664174 0.019637872 0.0092581635 -0.010696783 -127.42655 0 1590200 -127.42655 -127.42655 0.0064670016 0.010418038 0.0014436515 0.0075393155 -127.42655 0 1590300 -127.42655 -127.42655 0.00016312996 2.0990453e-05 1.5664503e-05 0.00045273493 -127.42655 0 1590400 -127.42655 -127.42655 1.883201e-08 -2.6556145e-07 1.4989414e-06 -1.1768839e-06 -127.42655 0 1590500 -127.42655 -127.42655 9.3754595e-10 -2.5842753e-08 3.2636008e-08 -3.9806173e-09 -127.42655 0 1590595 -127.42655 -127.42655 1.6213832e-09 1.9215582e-09 1.1571501e-09 1.7854413e-09 -127.42655 0 Loop time of 1.53428 on 1 procs for 841 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 = -127.421709115 -127.4265451 -127.4265451 Force two-norm initial, final = 1.03224 1.13381e-11 Force max component initial, final = 1.00221 3.96219e-12 Final line search alpha, max atom move = 1 3.96219e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2131 | 1.2131 | 1.2131 | 0.0 | 79.07 Neigh | 0.10131 | 0.10131 | 0.10131 | 0.0 | 6.60 Comm | 0.064381 | 0.064381 | 0.064381 | 0.0 | 4.20 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.05 Other | | 0.1545 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 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 : 1590595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590595 -127.37707 -127.37707 127.1169 -36.792 20.25049 397.89222 -127.37707 0 1590600 -127.3789 -127.3789 -429.41074 -477.65837 -437.04912 -373.52473 -127.3789 0 1590700 -127.38034 -127.38034 0.10609282 -1.0601472 1.7630164 -0.38459073 -127.38034 0 1590800 -127.38037 -127.38037 0.41432828 0.92122692 -0.98069488 1.3024528 -127.38037 0 1590900 -127.38037 -127.38037 0.0092774723 0.011120199 0.015453335 0.0012588827 -127.38037 0 1591000 -127.38037 -127.38037 -0.0012828512 0.0061330686 0.010681909 -0.020663531 -127.38037 0 1591100 -127.38037 -127.38037 -6.0632431e-07 3.5577542e-06 -5.8578921e-06 4.8116501e-07 -127.38037 0 1591200 -127.38037 -127.38037 -5.198918e-09 -4.9738107e-09 -5.2753765e-09 -5.3475667e-09 -127.38037 0 1591287 -127.38037 -127.38037 -1.4251761e-09 -2.8221619e-10 -2.2345428e-09 -1.7587692e-09 -127.38037 0 Loop time of 1.26581 on 1 procs for 692 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 = -127.377072646 -127.380372982 -127.380372982 Force two-norm initial, final = 0.845288 9.38373e-12 Force max component initial, final = 0.820395 4.60865e-12 Final line search alpha, max atom move = 1 4.60865e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96934 | 0.96934 | 0.96934 | 0.0 | 76.58 Neigh | 0.12291 | 0.12291 | 0.12291 | 0.0 | 9.71 Comm | 0.041023 | 0.041023 | 0.041023 | 0.0 | 3.24 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.06 Other | | 0.1317 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51705 ave 51705 max 51705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51705 Ave neighs/atom = 445.733 Neighbor list builds = 123 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 : 1591287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591287 -127.34223 -127.34223 99.41542 -29.202961 15.968602 311.48062 -127.34223 0 1591300 -127.34387 -127.34387 -3.7452686 3.6295662 -13.310351 -1.5550212 -127.34387 0 1591400 -127.34425 -127.34425 -1.86722 -0.50823458 -1.5305221 -3.5629032 -127.34425 0 1591500 -127.34427 -127.34427 -2.1105943 -2.0059605 -3.2094291 -1.1163932 -127.34427 0 1591600 -127.34428 -127.34428 0.038198918 0.035671527 0.0045202499 0.074404978 -127.34428 0 1591700 -127.34428 -127.34428 0.0048289811 0.004449366 0.0014620082 0.008575569 -127.34428 0 1591800 -127.34428 -127.34428 0.0045314443 0.0052885312 0.006360295 0.0019455066 -127.34428 0 1591900 -127.34428 -127.34428 -0.0062796664 0.01141779 -0.017241795 -0.013014994 -127.34428 0 1591967 -127.34428 -127.34428 0.00075581866 0.0045128257 0.00030509516 -0.0025504649 -127.34428 0 Loop time of 1.86036 on 1 procs for 680 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 = -127.342229789 -127.344275144 -127.344275144 Force two-norm initial, final = 0.661759 1.08074e-05 Force max component initial, final = 0.642436 9.31049e-06 Final line search alpha, max atom move = 1 9.31049e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3468 | 1.3468 | 1.3468 | 0.0 | 72.39 Neigh | 0.25452 | 0.25452 | 0.25452 | 0.0 | 13.68 Comm | 0.045838 | 0.045838 | 0.045838 | 0.0 | 2.46 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.04 Other | | 0.2123 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51681 ave 51681 max 51681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51681 Ave neighs/atom = 445.526 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591967 -127.31701 -127.31701 69.779346 -25.737132 10.464804 224.61037 -127.31701 0 1592000 -127.31801 -127.31801 -4.5062761 -6.044418 -2.9319917 -4.5424188 -127.31801 0 1592100 -127.31809 -127.31809 0.47630913 0.19525544 0.26474018 0.96893178 -127.31809 0 1592200 -127.31809 -127.31809 -0.10537919 -0.028556974 -0.1651555 -0.12242508 -127.31809 0 1592300 -127.31809 -127.31809 -0.049900477 0.08170526 -0.065658253 -0.16574844 -127.31809 0 1592400 -127.31809 -127.31809 -0.00019612109 0.0039941043 0.0114141 -0.015996567 -127.31809 0 1592481 -127.31809 -127.31809 6.8225843e-05 4.5157401e-05 5.8231148e-05 0.00010128898 -127.31809 0 Loop time of 0.976992 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.317010863 -127.318092067 -127.318092067 Force two-norm initial, final = 0.478102 2.86539e-07 Force max component initial, final = 0.463386 2.08965e-07 Final line search alpha, max atom move = 1 2.08965e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73946 | 0.73946 | 0.73946 | 0.0 | 75.69 Neigh | 0.099718 | 0.099718 | 0.099718 | 0.0 | 10.21 Comm | 0.036696 | 0.036696 | 0.036696 | 0.0 | 3.76 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.06 Other | | 0.1004 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 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 : 1592481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592481 -127.30116 -127.30116 45.548122 -14.817156 8.0853779 143.37615 -127.30116 0 1592500 -127.30155 -127.30155 5.0843551 5.0799606 -0.22272526 10.39583 -127.30155 0 1592600 -127.3016 -127.3016 0.062933941 -0.54616986 0.17766862 0.55730306 -127.3016 0 1592700 -127.3016 -127.3016 0.31404619 0.38953984 0.89319549 -0.34059676 -127.3016 0 1592800 -127.3016 -127.3016 -0.035138221 -0.083133337 -0.063884845 0.041603519 -127.3016 0 1592900 -127.3016 -127.3016 -0.0014386023 -0.0027383192 -0.00092056965 -0.00065691815 -127.3016 0 1592930 -127.3016 -127.3016 -0.0015177593 -0.0024056959 -0.0016814638 -0.0004661183 -127.3016 0 Loop time of 0.842985 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 = -127.301163085 -127.301600445 -127.301600445 Force two-norm initial, final = 0.304752 6.14388e-06 Force max component initial, final = 0.29585 4.96472e-06 Final line search alpha, max atom move = 1 4.96472e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64218 | 0.64218 | 0.64218 | 0.0 | 76.18 Neigh | 0.080265 | 0.080265 | 0.080265 | 0.0 | 9.52 Comm | 0.031809 | 0.031809 | 0.031809 | 0.0 | 3.77 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.06 Other | | 0.08806 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51649 ave 51649 max 51649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51649 Ave neighs/atom = 445.25 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 : 1592930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592930 -127.29458 -127.29458 20.134086 -2.71651 3.1588906 59.959877 -127.29458 0 1593000 -127.29465 -127.29465 -0.93078332 -0.86115568 -1.7539956 -0.17719871 -127.29465 0 1593100 -127.29465 -127.29465 -0.069384368 -0.087604352 -0.00082565022 -0.1197231 -127.29465 0 1593200 -127.29465 -127.29465 -0.017041267 -0.00040207551 -0.023033704 -0.027688021 -127.29465 0 1593300 -127.29465 -127.29465 0.0062083224 0.0074051505 0.00056307892 0.010656738 -127.29465 0 1593400 -127.29465 -127.29465 0.00015522772 0.00026011848 7.2693363e-05 0.00013287133 -127.29465 0 1593500 -127.29465 -127.29465 1.2681512e-05 1.1744391e-05 2.6001513e-05 2.9863367e-07 -127.29465 0 1593550 -127.29465 -127.29465 1.0839179e-07 4.0787071e-08 3.3969135e-07 -5.530304e-08 -127.29465 0 Loop time of 1.06923 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.294575252 -127.294653856 -127.294653856 Force two-norm initial, final = 0.12694 1.23227e-09 Force max component initial, final = 0.12374 7.01061e-10 Final line search alpha, max atom move = 1 7.01061e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87766 | 0.87766 | 0.87766 | 0.0 | 82.08 Neigh | 0.034127 | 0.034127 | 0.034127 | 0.0 | 3.19 Comm | 0.038548 | 0.038548 | 0.038548 | 0.0 | 3.61 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.07 Other | | 0.118 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51614 ave 51614 max 51614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51614 Ave neighs/atom = 444.948 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 : 1593550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593550 -127.29715 -127.29715 -7.5025708 1.2701756 -1.5342467 -22.243641 -127.29715 0 1593600 -127.29716 -127.29716 -1.222678 -2.0427382 -3.3196867 1.6943909 -127.29716 0 1593700 -127.29716 -127.29716 0.036851036 0.025181891 -0.29744772 0.38281893 -127.29716 0 1593800 -127.29716 -127.29716 0.007734898 -0.074046323 0.10727695 -0.010025932 -127.29716 0 1593900 -127.29716 -127.29716 -0.0054553932 0.011838686 -0.010865077 -0.017339789 -127.29716 0 1594000 -127.29716 -127.29716 -1.1561894e-06 1.8389831e-06 -4.1496983e-06 -1.1578531e-06 -127.29716 0 1594100 -127.29716 -127.29716 -4.5779068e-10 -7.2752107e-10 -1.3014513e-09 6.5560034e-10 -127.29716 0 1594154 -127.29716 -127.29716 1.155775e-09 2.0445922e-09 1.4039378e-10 1.2823389e-09 -127.29716 0 Loop time of 0.991874 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 = -127.297150503 -127.297160487 -127.297160487 Force two-norm initial, final = 0.0470307 7.00096e-12 Force max component initial, final = 0.045907 4.21959e-12 Final line search alpha, max atom move = 1 4.21959e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83145 | 0.83145 | 0.83145 | 0.0 | 83.83 Neigh | 0.014748 | 0.014748 | 0.014748 | 0.0 | 1.49 Comm | 0.03525 | 0.03525 | 0.03525 | 0.0 | 3.55 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.07 Other | | 0.1096 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51606 ave 51606 max 51606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51606 Ave neighs/atom = 444.879 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 : 1594154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594154 -127.30895 -127.30895 -30.031594 11.293746 -3.8007959 -97.587733 -127.30895 0 1594200 -127.30916 -127.30916 -1.2412368 -1.6239152 -1.4788247 -0.62097059 -127.30916 0 1594300 -127.30917 -127.30917 -0.42382172 0.46047738 -0.73803709 -0.99390543 -127.30917 0 1594400 -127.30917 -127.30917 -0.027602 -0.055909645 -0.0097847837 -0.017111571 -127.30917 0 1594500 -127.30917 -127.30917 -0.051487739 0.013517474 -0.15030415 -0.017676538 -127.30917 0 1594600 -127.30917 -127.30917 0.00070022105 0.0027585361 -0.00038026203 -0.00027761097 -127.30917 0 1594700 -127.30917 -127.30917 1.5026426e-05 4.5989668e-06 -1.9744156e-05 6.0224468e-05 -127.30917 0 1594800 -127.30917 -127.30917 1.3550398e-07 3.1315699e-07 4.0238815e-07 -3.0903319e-07 -127.30917 0 1594900 -127.30917 -127.30917 -1.6461104e-08 -1.1818749e-08 -2.8250278e-08 -9.3142836e-09 -127.30917 0 1595000 -127.30917 -127.30917 3.3524785e-09 -4.1300744e-10 3.196681e-09 7.2737621e-09 -127.30917 0 1595044 -127.30917 -127.30917 1.2796796e-09 5.8243919e-10 1.0733184e-09 2.1832814e-09 -127.30917 0 Loop time of 1.53532 on 1 procs for 890 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 = -127.308953326 -127.309172103 -127.309172103 Force two-norm initial, final = 0.207688 7.85344e-12 Force max component initial, final = 0.2014 4.50583e-12 Final line search alpha, max atom move = 1 4.50583e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.269 | 1.269 | 1.269 | 0.0 | 82.65 Neigh | 0.043059 | 0.043059 | 0.043059 | 0.0 | 2.80 Comm | 0.054378 | 0.054378 | 0.054378 | 0.0 | 3.54 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.07 Other | | 0.1676 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51654 ave 51654 max 51654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51654 Ave neighs/atom = 445.293 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 : 1595044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595044 -127.33003 -127.33003 -54.493749 18.912386 -8.6406875 -173.75295 -127.33003 0 1595100 -127.33071 -127.33071 0.67348116 -1.7200478 3.0697511 0.67074022 -127.33071 0 1595200 -127.33073 -127.33073 1.3003593 2.0393847 1.2692643 0.59242887 -127.33073 0 1595300 -127.33073 -127.33073 0.18439307 -0.28390944 0.44469081 0.39239784 -127.33073 0 1595400 -127.33073 -127.33073 0.052220457 0.029497295 0.094812773 0.032351303 -127.33073 0 1595500 -127.33073 -127.33073 0.1421503 0.2143045 0.190276 0.021870408 -127.33073 0 1595600 -127.33073 -127.33073 0.10269272 0.14620901 0.1506492 0.011219956 -127.33073 0 1595700 -127.33073 -127.33073 0.0064464646 -0.0024455645 -0.0060965843 0.027881543 -127.33073 0 1595800 -127.33073 -127.33073 0.014161782 0.020863501 0.0097479684 0.011873877 -127.33073 0 1595900 -127.33073 -127.33073 9.2977855e-06 -0.00010598514 8.6729842e-05 4.7148657e-05 -127.33073 0 1596000 -127.33073 -127.33073 1.3812861e-07 -3.2291404e-08 -2.3978575e-08 4.7065582e-07 -127.33073 0 1596049 -127.33073 -127.33073 4.7461646e-10 6.5652152e-09 7.8919368e-10 -5.9305595e-09 -127.33073 0 Loop time of 1.80578 on 1 procs for 1005 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.330029435 -127.330733003 -127.330733003 Force two-norm initial, final = 0.369615 2.50672e-11 Force max component initial, final = 0.358557 1.35457e-11 Final line search alpha, max atom move = 1 1.35457e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4513 | 1.4513 | 1.4513 | 0.0 | 80.37 Neigh | 0.087206 | 0.087206 | 0.087206 | 0.0 | 4.83 Comm | 0.06723 | 0.06723 | 0.06723 | 0.0 | 3.72 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.07 Other | | 0.1986 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51638 ave 51638 max 51638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51638 Ave neighs/atom = 445.155 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 : 1596049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596049 -127.36061 -127.36061 -78.54903 23.62125 -11.915105 -247.35324 -127.36061 0 1596100 -127.362 -127.362 4.0632905 -16.530043 31.258179 -2.538265 -127.362 0 1596200 -127.36206 -127.36206 -1.5346217 -4.1095032 1.6631672 -2.1575293 -127.36206 0 1596300 -127.36206 -127.36206 0.15713593 0.089964861 0.36789718 0.013545743 -127.36206 0 1596400 -127.36206 -127.36206 0.09077119 0.18906079 0.00060302034 0.08264976 -127.36206 0 1596500 -127.36206 -127.36206 0.0020224046 0.0016001826 0.0032505044 0.0012165268 -127.36206 0 1596572 -127.36206 -127.36206 0.00021342914 1.4158355e-05 0.00010415231 0.00052197675 -127.36206 0 Loop time of 1.00614 on 1 procs for 523 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.360607183 -127.362062942 -127.362062942 Force two-norm initial, final = 0.525487 1.43761e-06 Force max component initial, final = 0.510358 1.07698e-06 Final line search alpha, max atom move = 1 1.07698e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72951 | 0.72951 | 0.72951 | 0.0 | 72.51 Neigh | 0.13727 | 0.13727 | 0.13727 | 0.0 | 13.64 Comm | 0.03996 | 0.03996 | 0.03996 | 0.0 | 3.97 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.06 Other | | 0.09869 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51686 ave 51686 max 51686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51686 Ave neighs/atom = 445.569 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 : 1596572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596572 -127.40093 -127.40093 -101.62108 29.351245 -15.912601 -318.30188 -127.40093 0 1596600 -127.4031 -127.4031 14.778612 -0.15652984 29.495067 14.9973 -127.4031 0 1596700 -127.40336 -127.40336 10.066002 -8.6369974 6.1615444 32.67346 -127.40336 0 1596800 -127.40339 -127.40339 -0.19571613 -0.21255758 -0.1803743 -0.19421652 -127.40339 0 1596900 -127.40339 -127.40339 -0.034499393 -0.27740513 0.12133059 0.052576359 -127.40339 0 1597000 -127.40339 -127.40339 0.11168707 0.11023967 0.094868849 0.12995268 -127.40339 0 1597100 -127.40339 -127.40339 0.051130941 0.067330372 -0.017033372 0.10309582 -127.40339 0 1597200 -127.40339 -127.40339 0.056270088 0.09372414 0.013847148 0.061238976 -127.40339 0 1597300 -127.40339 -127.40339 0.0035464701 0.00708849 -0.00039918267 0.0039501031 -127.40339 0 1597400 -127.40339 -127.40339 7.534761e-05 4.8546081e-05 8.8672824e-05 8.8823925e-05 -127.40339 0 1597500 -127.40339 -127.40339 8.2182431e-09 1.5738092e-08 3.9075016e-09 5.0091354e-09 -127.40339 0 1597600 -127.40339 -127.40339 -4.6772018e-09 -2.5529955e-08 4.9726446e-09 6.5257047e-09 -127.40339 0 1597631 -127.40339 -127.40339 -1.1160103e-09 -2.2128796e-09 -1.1865171e-09 5.1365667e-11 -127.40339 0 Loop time of 1.93029 on 1 procs for 1059 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.400927254 -127.403390168 -127.403390168 Force two-norm initial, final = 0.676103 5.74791e-12 Force max component initial, final = 0.656596 4.56325e-12 Final line search alpha, max atom move = 1 4.56325e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4892 | 1.4892 | 1.4892 | 0.0 | 77.15 Neigh | 0.16418 | 0.16418 | 0.16418 | 0.0 | 8.51 Comm | 0.074072 | 0.074072 | 0.074072 | 0.0 | 3.84 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.02 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.06 Other | | 0.2014 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51686 ave 51686 max 51686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51686 Ave neighs/atom = 445.569 Neighbor list builds = 140 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 : 1597631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597631 -127.45114 -127.45114 -125.41285 32.56743 -21.063862 -387.74211 -127.45114 0 1597700 -127.4547 -127.4547 -11.567923 -4.8947895 -35.512676 5.7036978 -127.4547 0 1597800 -127.45485 -127.45485 -0.65809061 -1.6501272 -0.354658 0.030513386 -127.45485 0 1597900 -127.45485 -127.45485 -0.19664888 -0.65401509 -0.82169995 0.88576841 -127.45485 0 1598000 -127.45485 -127.45485 -0.63226404 -0.32405474 -1.6472092 0.074471869 -127.45485 0 1598100 -127.45485 -127.45485 -0.021123161 -0.015051326 -0.053719913 0.0054017557 -127.45485 0 1598200 -127.45485 -127.45485 -0.0034785577 0.0014292886 -0.0099504901 -0.0019144716 -127.45485 0 1598300 -127.45485 -127.45485 -0.0048105863 -0.00022693893 -0.0084183472 -0.0057864729 -127.45485 0 1598400 -127.45485 -127.45485 8.3819459e-08 -2.9127737e-06 2.213034e-06 9.51198e-07 -127.45485 0 1598500 -127.45485 -127.45485 1.8816439e-09 -4.4622918e-09 6.014652e-09 4.0925717e-09 -127.45485 0 1598523 -127.45485 -127.45485 4.8055344e-10 -1.7487715e-08 -2.6524194e-09 2.1581795e-08 -127.45485 0 Loop time of 1.66137 on 1 procs for 892 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.451144786 -127.454854169 -127.454854169 Force two-norm initial, final = 0.823064 5.93302e-11 Force max component initial, final = 0.799602 4.45062e-11 Final line search alpha, max atom move = 1 4.45062e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 76.71 Neigh | 0.1521 | 0.1521 | 0.1521 | 0.0 | 9.16 Comm | 0.062515 | 0.062515 | 0.062515 | 0.0 | 3.76 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.06 Other | | 0.1711 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51746 ave 51746 max 51746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51746 Ave neighs/atom = 446.086 Neighbor list builds = 129 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 : 1598523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598523 -127.51123 -127.51123 -147.30883 34.292487 -24.20456 -452.01443 -127.51123 0 1598600 -127.51625 -127.51625 -16.057373 -11.041435 -28.498168 -8.6325153 -127.51625 0 1598700 -127.51633 -127.51633 3.4318043 1.2531046 5.6939696 3.3483387 -127.51633 0 1598800 -127.51633 -127.51633 0.091519998 0.75691393 0.85613118 -1.3384851 -127.51633 0 1598868 -127.51633 -127.51633 0.0076405518 0.0088004744 0.0029388638 0.011182317 -127.51633 0 Loop time of 0.695433 on 1 procs for 345 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.511226483 -127.516332199 -127.516332199 Force two-norm initial, final = 0.958684 5.02524e-05 Force max component initial, final = 0.931806 2.30522e-05 Final line search alpha, max atom move = 1 2.30522e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47067 | 0.47067 | 0.47067 | 0.0 | 67.68 Neigh | 0.13334 | 0.13334 | 0.13334 | 0.0 | 19.17 Comm | 0.028048 | 0.028048 | 0.028048 | 0.0 | 4.03 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.06 Other | | 0.0629 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51778 ave 51778 max 51778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51778 Ave neighs/atom = 446.362 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 : 1598868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598868 -127.58043 -127.58043 -163.8157 33.030223 -26.076468 -498.40086 -127.58043 0 1598900 -127.58624 -127.58624 -11.394273 26.119783 -51.605889 -8.696715 -127.58624 0 1599000 -127.58684 -127.58684 -0.84325594 -4.1532302 1.6843906 -0.060928152 -127.58684 0 1599100 -127.5869 -127.5869 0.39468026 0.46817043 0.70370265 0.012167695 -127.5869 0 1599200 -127.5869 -127.5869 -0.20345207 -0.064973885 -0.15972642 -0.38565589 -127.5869 0 1599300 -127.5869 -127.5869 0.029214079 0.036485629 0.060796022 -0.009639413 -127.5869 0 1599343 -127.5869 -127.5869 -0.00083905752 -0.0015390253 -0.00026793922 -0.00071020801 -127.5869 0 Loop time of 1.03326 on 1 procs for 475 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 = -127.580430394 -127.586902534 -127.586902534 Force two-norm initial, final = 1.05692 6.37536e-06 Force max component initial, final = 1.027 3.16956e-06 Final line search alpha, max atom move = 1 3.16956e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69717 | 0.69717 | 0.69717 | 0.0 | 67.47 Neigh | 0.2018 | 0.2018 | 0.2018 | 0.0 | 19.53 Comm | 0.041157 | 0.041157 | 0.041157 | 0.0 | 3.98 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.05 Other | | 0.09245 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51778 ave 51778 max 51778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51778 Ave neighs/atom = 446.362 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599343 -127.6569 -127.6569 -174.59873 30.543766 -25.260078 -529.07988 -127.6569 0 1599400 -127.6641 -127.6641 -37.161376 10.075382 -57.640636 -63.918874 -127.6641 0 1599500 -127.66435 -127.66435 -4.2035344 -8.7052154 -2.2302805 -1.6751072 -127.66435 0 1599600 -127.66436 -127.66436 -0.79259444 -1.5217519 0.42570212 -1.2817336 -127.66436 0 1599700 -127.66436 -127.66436 0.85222057 0.50035792 2.9402881 -0.88398429 -127.66436 0 1599800 -127.66436 -127.66436 -0.044288541 -0.10572435 -0.056078309 0.02893704 -127.66436 0 1599900 -127.66436 -127.66436 0.0019069007 0.055590343 -0.042208548 -0.0076610936 -127.66436 0 1600000 -127.66436 -127.66436 0.0023189112 0.051216155 -0.01512169 -0.029137732 -127.66436 0 1600100 -127.66436 -127.66436 0.010024779 0.037592316 -0.022488269 0.014970288 -127.66436 0 1600200 -127.66436 -127.66436 1.0248677e-05 6.6663965e-05 0.00011599141 -0.00015190934 -127.66436 0 1600300 -127.66436 -127.66436 6.0452209e-08 -1.7170763e-07 3.5817521e-07 -5.1109554e-09 -127.66436 0 1600385 -127.66436 -127.66436 -9.7995374e-09 -8.1809106e-09 -1.0196348e-08 -1.1021354e-08 -127.66436 0 Loop time of 1.90659 on 1 procs for 1042 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.656898151 -127.664356571 -127.664356571 Force two-norm initial, final = 1.12158 3.54804e-11 Force max component initial, final = 1.08971 2.2701e-11 Final line search alpha, max atom move = 1 2.2701e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.468 | 1.468 | 1.468 | 0.0 | 76.99 Neigh | 0.16661 | 0.16661 | 0.16661 | 0.0 | 8.74 Comm | 0.071477 | 0.071477 | 0.071477 | 0.0 | 3.75 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.06 Other | | 0.1991 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51875 ave 51875 max 51875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51875 Ave neighs/atom = 447.198 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600385 -127.73653 -127.73653 -178.90768 20.359293 -22.272655 -534.80967 -127.73653 0 1600400 -127.74286 -127.74286 -113.39411 -57.680655 -17.630319 -264.87135 -127.74286 0 1600500 -127.74414 -127.74414 -4.1794811 -9.5142538 -6.7880002 3.7638107 -127.74414 0 1600600 -127.74426 -127.74426 0.0074464428 0.12091151 -0.28266419 0.18409202 -127.74426 0 1600700 -127.74426 -127.74426 -0.024065654 -0.11330108 -0.030723135 0.071827253 -127.74426 0 1600800 -127.74426 -127.74426 0.017819227 0.0071830173 0.033438216 0.012836449 -127.74426 0 1600900 -127.74426 -127.74426 4.5031122e-05 0.0010762639 0.00048822005 -0.0014293906 -127.74426 0 1601000 -127.74426 -127.74426 1.1909769e-06 -9.3856211e-08 6.6607415e-07 3.0007127e-06 -127.74426 0 1601100 -127.74426 -127.74426 -2.2221503e-06 -2.4822738e-06 -2.3218778e-06 -1.8622995e-06 -127.74426 0 1601136 -127.74426 -127.74426 9.4599315e-09 9.1537357e-09 9.4502303e-09 9.7758285e-09 -127.74426 0 Loop time of 1.38782 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.736529648 -127.744264085 -127.744264085 Force two-norm initial, final = 1.13245 6.35475e-11 Force max component initial, final = 1.10099 2.01263e-11 Final line search alpha, max atom move = 1 2.01263e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 74.84 Neigh | 0.15511 | 0.15511 | 0.15511 | 0.0 | 11.18 Comm | 0.053257 | 0.053257 | 0.053257 | 0.0 | 3.84 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.07 Other | | 0.1397 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601136 -127.81252 -127.81252 -164.78718 9.7347913 -13.082415 -491.01391 -127.81252 0 1601200 -127.8189 -127.8189 -3.9713396 -0.03817991 -9.5404296 -2.3354092 -127.8189 0 1601300 -127.81913 -127.81913 -1.0491897 -1.1660898 -0.6012196 -1.3802597 -127.81913 0 1601400 -127.81914 -127.81914 0.44154587 -0.032706494 0.19261289 1.1647312 -127.81914 0 1601500 -127.81914 -127.81914 -0.18283072 -0.25634159 -0.20290169 -0.08924887 -127.81914 0 1601600 -127.81914 -127.81914 -0.012143045 -0.022464996 -0.023939516 0.0099753771 -127.81914 0 1601659 -127.81914 -127.81914 -0.01754579 -0.035779433 -0.039000124 0.022142188 -127.81914 0 Loop time of 1.01586 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 = -127.812524188 -127.819138399 -127.819138399 Force two-norm initial, final = 1.03921 0.000119313 Force max component initial, final = 1.01034 8.0219e-05 Final line search alpha, max atom move = 1 8.0219e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74115 | 0.74115 | 0.74115 | 0.0 | 72.96 Neigh | 0.13202 | 0.13202 | 0.13202 | 0.0 | 13.00 Comm | 0.040401 | 0.040401 | 0.040401 | 0.0 | 3.98 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.06 Other | | 0.1016 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51899 ave 51899 max 51899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51899 Ave neighs/atom = 447.405 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601659 -127.87441 -127.87441 -133.79364 -7.6383308 -3.5507892 -390.1918 -127.87441 0 1601700 -127.87825 -127.87825 -11.342129 -46.538782 6.8015749 5.7108209 -127.87825 0 1601800 -127.87854 -127.87854 0.7165144 -0.28766772 0.3477387 2.0894722 -127.87854 0 1601900 -127.87855 -127.87855 0.035288063 0.30411058 -0.22093353 0.022687146 -127.87855 0 1602000 -127.87855 -127.87855 0.00086658416 0.0030044315 -0.0063446812 0.0059400021 -127.87855 0 1602100 -127.87855 -127.87855 0.0057513407 0.012574053 0.0034405614 0.001239408 -127.87855 0 1602200 -127.87855 -127.87855 0.00023386936 -0.00053680933 0.00039889312 0.00083952427 -127.87855 0 1602300 -127.87855 -127.87855 4.3898324e-06 1.1894547e-05 -1.204853e-05 1.332348e-05 -127.87855 0 1602400 -127.87855 -127.87855 7.0013816e-07 6.7664957e-07 7.2401117e-07 6.9975374e-07 -127.87855 0 1602487 -127.87855 -127.87855 -2.597579e-08 -3.2823558e-08 -3.1560464e-08 -1.3543347e-08 -127.87855 0 Loop time of 1.60625 on 1 procs for 828 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 = -127.874413818 -127.878546757 -127.878546757 Force two-norm initial, final = 0.825637 9.89084e-11 Force max component initial, final = 0.802544 6.74829e-11 Final line search alpha, max atom move = 1 6.74829e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2758 | 1.2758 | 1.2758 | 0.0 | 79.43 Neigh | 0.11612 | 0.11612 | 0.11612 | 0.0 | 7.23 Comm | 0.07953 | 0.07953 | 0.07953 | 0.0 | 4.95 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.05 Other | | 0.1338 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51907 ave 51907 max 51907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51907 Ave neighs/atom = 447.474 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 : 1602487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602487 -127.91007 -127.91007 -76.555691 -26.483792 15.176629 -218.35991 -127.91007 0 1602500 -127.91109 -127.91109 -7.9888406 -14.453189 -15.41255 5.8992179 -127.91109 0 1602600 -127.91132 -127.91132 1.0823448 2.0933182 0.24107038 0.91264578 -127.91132 0 1602700 -127.91134 -127.91134 0.28554329 -0.21170308 0.015817091 1.0525159 -127.91134 0 1602800 -127.91134 -127.91134 -0.15103606 -0.36050615 -0.093710672 0.0011086264 -127.91134 0 1602900 -127.91134 -127.91134 0.0012186043 -0.0069920393 -0.00020442361 0.010852276 -127.91134 0 1603000 -127.91134 -127.91134 0.00065247534 0.00063664527 0.00037819415 0.00094258658 -127.91134 0 1603100 -127.91134 -127.91134 4.3675621e-06 5.1247351e-06 9.311093e-06 -1.3331419e-06 -127.91134 0 1603200 -127.91134 -127.91134 1.3048803e-11 -1.3734255e-09 -9.3522066e-10 2.3477926e-09 -127.91134 0 1603202 -127.91134 -127.91134 -4.6035163e-08 9.4757455e-08 -1.2518123e-08 -2.2034482e-07 -127.91134 0 Loop time of 1.45247 on 1 procs for 715 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 = -127.910074818 -127.911336756 -127.911336756 Force two-norm initial, final = 0.466279 4.95622e-10 Force max component initial, final = 0.448976 4.53076e-10 Final line search alpha, max atom move = 1 4.53076e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1028 | 1.1028 | 1.1028 | 0.0 | 75.93 Neigh | 0.1842 | 0.1842 | 0.1842 | 0.0 | 12.68 Comm | 0.043665 | 0.043665 | 0.043665 | 0.0 | 3.01 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.1209 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51931 ave 51931 max 51931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51931 Ave neighs/atom = 447.681 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 : 1603202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603202 -127.91105 -127.91105 -1.0833498 -44.400712 37.874978 3.2756849 -127.91105 0 1603300 -127.91105 -127.91105 0.019306046 0.073603056 -0.01310093 -0.002583989 -127.91105 0 1603365 -127.91105 -127.91105 -0.0026769297 -0.0048609683 -0.001789725 -0.0013800957 -127.91105 0 Loop time of 0.244628 on 1 procs for 163 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.911048118 -127.911053901 -127.911053901 Force two-norm initial, final = 0.120177 2.39059e-05 Force max component initial, final = 0.0912775 9.99368e-06 Final line search alpha, max atom move = 1 9.99368e-06 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20674 | 0.20674 | 0.20674 | 0.0 | 84.51 Neigh | 0.002528 | 0.002528 | 0.002528 | 0.0 | 1.03 Comm | 0.0086792 | 0.0086792 | 0.0086792 | 0.0 | 3.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.07 Other | | 0.02649 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603365 -127.87878 -127.87878 72.751102 -61.901434 57.663757 222.49098 -127.87878 0 1603400 -127.87993 -127.87993 1.0968735 5.114446 2.0579461 -3.8817717 -127.87993 0 1603500 -127.88001 -127.88001 -0.24524849 -0.30152607 0.011356453 -0.44557584 -127.88001 0 1603600 -127.88002 -127.88002 0.13968478 0.14492306 0.11633948 0.15779179 -127.88002 0 1603700 -127.88002 -127.88002 0.015148586 0.038629382 0.039088105 -0.032271729 -127.88002 0 1603800 -127.88002 -127.88002 -0.062479316 -0.12227994 0.0078735365 -0.073031541 -127.88002 0 1603900 -127.88002 -127.88002 -0.00033776397 -0.00010914201 -0.00076360784 -0.00014054206 -127.88002 0 1604000 -127.88002 -127.88002 -3.4780888e-06 3.5623508e-05 -6.1795375e-06 -3.9878237e-05 -127.88002 0 1604058 -127.88002 -127.88002 -1.8004664e-06 2.4303704e-05 -5.0364849e-05 2.0659745e-05 -127.88002 0 Loop time of 1.51288 on 1 procs for 693 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 = -127.878783833 -127.880015525 -127.880015525 Force two-norm initial, final = 0.502187 1.33884e-07 Force max component initial, final = 0.457389 1.03545e-07 Final line search alpha, max atom move = 1 1.03545e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1775 | 1.1775 | 1.1775 | 0.0 | 77.83 Neigh | 0.11514 | 0.11514 | 0.11514 | 0.0 | 7.61 Comm | 0.097068 | 0.097068 | 0.097068 | 0.0 | 6.42 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.04 Other | | 0.1224 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 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 : 1604058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604058 -127.82382 -127.82382 133.0508 -64.644772 69.873649 393.92352 -127.82382 0 1604100 -127.82725 -127.82725 -18.801082 8.6936387 -62.066681 -3.0302025 -127.82725 0 1604200 -127.82743 -127.82743 0.92205324 0.87134335 0.75755479 1.1372616 -127.82743 0 1604300 -127.82743 -127.82743 0.19602138 0.55280689 1.0078901 -0.97263285 -127.82743 0 1604400 -127.82743 -127.82743 0.0082531294 0.025104083 -0.014354851 0.014010156 -127.82743 0 1604500 -127.82743 -127.82743 0.0042429459 0.0073974754 0.0090494168 -0.0037180544 -127.82743 0 1604600 -127.82743 -127.82743 9.1972688e-05 -3.5507248e-05 0.00030322312 8.2021896e-06 -127.82743 0 1604700 -127.82743 -127.82743 1.1150311e-07 1.1688269e-07 3.1217986e-07 -9.4553219e-08 -127.82743 0 1604800 -127.82743 -127.82743 1.9971157e-08 1.3781089e-08 -6.9140483e-09 5.3046431e-08 -127.82743 0 1604887 -127.82743 -127.82743 -7.7095218e-09 1.6736739e-09 -1.0089006e-08 -1.4713234e-08 -127.82743 0 Loop time of 2.12198 on 1 procs for 829 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 = -127.8238242 -127.827433339 -127.827433339 Force two-norm initial, final = 0.856154 3.77837e-11 Force max component initial, final = 0.809942 3.02496e-11 Final line search alpha, max atom move = 1 3.02496e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6061 | 1.6061 | 1.6061 | 0.0 | 75.69 Neigh | 0.20387 | 0.20387 | 0.20387 | 0.0 | 9.61 Comm | 0.11682 | 0.11682 | 0.11682 | 0.0 | 5.51 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.04 Other | | 0.1941 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604887 -127.75918 -127.75918 163.04518 -71.164056 75.416169 484.88342 -127.75918 0 1604900 -127.76341 -127.76341 0.50539321 7.5234778 7.1303879 -13.137686 -127.76341 0 1605000 -127.76439 -127.76439 -0.80610948 0.68223594 0.19421817 -3.2947825 -127.76439 0 1605100 -127.76442 -127.76442 -2.6814508 -2.9850035 -2.5233043 -2.5360447 -127.76442 0 1605200 -127.76442 -127.76442 0.009913622 0.14685738 -0.35801308 0.24089657 -127.76442 0 1605300 -127.76442 -127.76442 0.01033528 0.016075559 -0.0098606952 0.024790977 -127.76442 0 1605334 -127.76442 -127.76442 0.00092322658 0.0010298061 -0.00017152988 0.0019114035 -127.76442 0 Loop time of 0.802161 on 1 procs for 447 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 = -127.759176419 -127.764416966 -127.764416966 Force two-norm initial, final = 1.04768 7.75164e-06 Force max component initial, final = 0.99725 3.93088e-06 Final line search alpha, max atom move = 1 3.93088e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60568 | 0.60568 | 0.60568 | 0.0 | 75.51 Neigh | 0.091762 | 0.091762 | 0.091762 | 0.0 | 11.44 Comm | 0.027475 | 0.027475 | 0.027475 | 0.0 | 3.43 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.05 Other | | 0.07668 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51797 ave 51797 max 51797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51797 Ave neighs/atom = 446.526 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 : 1605334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605334 -127.80849 -127.80849 -109.46144 -22.576626 9.8736238 -315.68132 -127.80849 0 1605400 -127.81102 -127.81102 2.8120948 -5.7005649 9.1715502 4.965299 -127.81102 0 1605500 -127.81107 -127.81107 -2.1863828 -5.13016 0.89908285 -2.3280713 -127.81107 0 1605600 -127.81107 -127.81107 0.014069651 0.66619257 0.20922705 -0.83321067 -127.81107 0 1605700 -127.81107 -127.81107 -0.00047076429 0.0029556908 0.0034440498 -0.0078120335 -127.81107 0 1605800 -127.81107 -127.81107 -0.0006099278 -0.00029872148 -0.00090242859 -0.00062863332 -127.81107 0 1605900 -127.81107 -127.81107 -2.6235987e-07 -2.3651794e-07 -2.6872569e-07 -2.8183598e-07 -127.81107 0 1605977 -127.81107 -127.81107 -2.5985647e-10 -1.3750359e-09 -1.9254634e-09 2.5209299e-09 -127.81107 0 Loop time of 1.1718 on 1 procs for 643 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 = -127.808486232 -127.811071344 -127.811071344 Force two-norm initial, final = 0.669497 1.73802e-11 Force max component initial, final = 0.649485 5.18678e-12 Final line search alpha, max atom move = 1 5.18678e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93597 | 0.93597 | 0.93597 | 0.0 | 79.87 Neigh | 0.087745 | 0.087745 | 0.087745 | 0.0 | 7.49 Comm | 0.059278 | 0.059278 | 0.059278 | 0.0 | 5.06 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.05 Other | | 0.08806 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 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 : 1605977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605977 -127.74427 -127.74427 161.51418 -76.232036 84.342933 476.43165 -127.74427 0 1606000 -127.74876 -127.74876 24.109099 37.58624 14.051384 20.689674 -127.74876 0 1606100 -127.74929 -127.74929 -1.250296 -0.079411866 -3.5546547 -0.11682161 -127.74929 0 1606200 -127.7493 -127.7493 0.89172064 1.5164182 -0.73296026 1.891704 -127.7493 0 1606300 -127.7493 -127.7493 0.27084988 0.63817144 0.12272508 0.051653127 -127.7493 0 1606400 -127.7493 -127.7493 0.48155342 0.87202507 0.25796764 0.31466754 -127.7493 0 1606500 -127.7493 -127.7493 0.00057050415 -0.040710898 0.023637095 0.018785316 -127.7493 0 1606600 -127.7493 -127.7493 5.730715e-05 0.00064401762 -0.00043805866 -3.4037507e-05 -127.7493 0 1606700 -127.7493 -127.7493 -3.918882e-09 1.3166276e-06 1.2728238e-06 -2.601208e-06 -127.7493 0 1606777 -127.7493 -127.7493 1.7613229e-10 -1.1525704e-09 3.6434033e-10 1.316627e-09 -127.7493 0 Loop time of 1.24414 on 1 procs for 800 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 = -127.74427204 -127.749302318 -127.749302318 Force two-norm initial, final = 1.03453 7.26315e-12 Force max component initial, final = 0.979951 2.70795e-12 Final line search alpha, max atom move = 1 2.70795e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 80.90 Neigh | 0.077859 | 0.077859 | 0.077859 | 0.0 | 6.26 Comm | 0.043569 | 0.043569 | 0.043569 | 0.0 | 3.50 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.06 Other | | 0.1152 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51781 ave 51781 max 51781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51781 Ave neighs/atom = 446.388 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606777 -127.68547 -127.68547 159.18 -66.853192 74.792798 469.60041 -127.68547 0 1606800 -127.6897 -127.6897 1.7665648 5.1569471 2.8681426 -2.7253953 -127.6897 0 1606900 -127.69018 -127.69018 1.949136 -20.7031 9.3123514 17.238156 -127.69018 0 1607000 -127.69019 -127.69019 -0.35103164 -0.44513736 -0.43134378 -0.17661378 -127.69019 0 1607100 -127.69019 -127.69019 0.010378956 0.068441887 0.060589472 -0.09789449 -127.69019 0 1607200 -127.69019 -127.69019 0.12215074 0.32373275 -0.0047562077 0.047475666 -127.69019 0 1607300 -127.69019 -127.69019 0.00088597542 0.00056241611 0.0018656678 0.00022984235 -127.69019 0 1607400 -127.69019 -127.69019 0.0011094062 0.0021058508 4.6099783e-05 0.0011762681 -127.69019 0 1607500 -127.69019 -127.69019 -9.3349173e-08 -7.2198003e-05 7.1022447e-05 8.9550778e-07 -127.69019 0 1607600 -127.69019 -127.69019 -4.9519768e-09 -6.1984048e-09 -5.3915299e-09 -3.2659958e-09 -127.69019 0 1607700 -127.69019 -127.69019 -2.0056711e-10 -9.804182e-11 -7.8384911e-10 2.8018961e-10 -127.69019 0 1607800 -127.69019 -127.69019 1.2626953e-09 2.4049346e-10 2.1208678e-09 1.4267246e-09 -127.69019 0 1607807 -127.69019 -127.69019 2.126196e-10 3.2220091e-10 3.8476511e-10 -6.910723e-11 -127.69019 0 Loop time of 1.68892 on 1 procs for 1030 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 = -127.685472215 -127.69019101 -127.69019101 Force two-norm initial, final = 1.01361 1.96191e-12 Force max component initial, final = 0.96624 7.91921e-13 Final line search alpha, max atom move = 1 7.91921e-13 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3577 | 1.3577 | 1.3577 | 0.0 | 80.39 Neigh | 0.094013 | 0.094013 | 0.094013 | 0.0 | 5.57 Comm | 0.072818 | 0.072818 | 0.072818 | 0.0 | 4.31 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.06 Other | | 0.1631 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51773 ave 51773 max 51773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51773 Ave neighs/atom = 446.319 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 : 1607807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607807 -127.63406 -127.63406 138.88814 -60.064962 63.387549 413.34184 -127.63406 0 1607900 -127.63773 -127.63773 1.3760852 0.6805425 1.5247639 1.9229493 -127.63773 0 1608000 -127.63778 -127.63778 0.079584656 0.12637279 0.25885702 -0.14647585 -127.63778 0 1608100 -127.63779 -127.63779 0.7530535 0.9877252 0.9143196 0.3571157 -127.63779 0 1608200 -127.63779 -127.63779 -0.0027258674 0.0076235053 0.0073615358 -0.023162643 -127.63779 0 1608300 -127.63779 -127.63779 4.2757937e-05 0.0005698009 0.00016799626 -0.00060952334 -127.63779 0 1608400 -127.63779 -127.63779 5.8787314e-05 8.5941728e-05 7.320581e-05 1.7214403e-05 -127.63779 0 1608500 -127.63779 -127.63779 2.1113062e-06 1.1818205e-06 1.2527797e-06 3.8993184e-06 -127.63779 0 1608528 -127.63779 -127.63779 1.3714213e-07 -4.8993134e-07 -1.8202791e-07 1.0833856e-06 -127.63779 0 Loop time of 1.22756 on 1 procs for 721 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 = -127.634063946 -127.637786248 -127.637786248 Force two-norm initial, final = 0.892278 2.5275e-09 Force max component initial, final = 0.850786 2.22988e-09 Final line search alpha, max atom move = 1 2.22988e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93855 | 0.93855 | 0.93855 | 0.0 | 76.46 Neigh | 0.11864 | 0.11864 | 0.11864 | 0.0 | 9.66 Comm | 0.04358 | 0.04358 | 0.04358 | 0.0 | 3.55 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.06 Other | | 0.1258 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51773 ave 51773 max 51773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51773 Ave neighs/atom = 446.319 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608528 -127.59166 -127.59166 116.85074 -46.133663 51.17465 345.51122 -127.59166 0 1608600 -127.5942 -127.5942 12.348749 34.770077 -6.0544982 8.33067 -127.5942 0 1608700 -127.59426 -127.59426 0.013484529 0.078436019 -0.0089692953 -0.029013137 -127.59426 0 1608800 -127.59426 -127.59426 0.13543144 0.10196321 0.12256753 0.18176358 -127.59426 0 1608900 -127.59426 -127.59426 -0.0046636061 -0.049011352 0.065399879 -0.030379345 -127.59426 0 1609000 -127.59426 -127.59426 -0.087210081 -0.0028929979 -0.12663634 -0.1321009 -127.59426 0 1609100 -127.59426 -127.59426 -0.024702934 -0.019265639 0.029282227 -0.084125389 -127.59426 0 1609200 -127.59426 -127.59426 0.011709825 6.8262209e-05 -0.03172893 0.066790143 -127.59426 0 1609300 -127.59426 -127.59426 0.00010507675 -0.00068552626 0.00023117818 0.00076957832 -127.59426 0 1609400 -127.59426 -127.59426 2.3509397e-06 -5.2070726e-06 2.081638e-05 -8.5564884e-06 -127.59426 0 1609500 -127.59426 -127.59426 2.7740321e-07 2.4483802e-07 1.716063e-07 4.1576531e-07 -127.59426 0 1609600 -127.59426 -127.59426 -7.1890685e-09 -2.5658029e-09 -1.0654143e-08 -8.3472594e-09 -127.59426 0 1609620 -127.59426 -127.59426 -5.3637325e-09 -5.3032592e-09 -1.7023989e-09 -9.0855395e-09 -127.59426 0 Loop time of 1.79443 on 1 procs for 1092 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 = -127.591659099 -127.594262816 -127.594262816 Force two-norm initial, final = 0.744055 2.36444e-11 Force max component initial, final = 0.711398 1.87065e-11 Final line search alpha, max atom move = 1 1.87065e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4783 | 1.4783 | 1.4783 | 0.0 | 82.38 Neigh | 0.079302 | 0.079302 | 0.079302 | 0.0 | 4.42 Comm | 0.067198 | 0.067198 | 0.067198 | 0.0 | 3.74 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.06 Other | | 0.1684 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51797 ave 51797 max 51797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51797 Ave neighs/atom = 446.526 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 : 1609620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609620 -127.55904 -127.55904 88.830009 -37.895102 37.973939 266.41119 -127.55904 0 1609700 -127.56059 -127.56059 -2.4231678 -2.9164743 -0.45742556 -3.8956036 -127.56059 0 1609800 -127.56061 -127.56061 0.08001043 -1.7953602 -0.1493439 2.1847354 -127.56061 0 1609900 -127.56061 -127.56061 0.37273591 0.62599924 0.025177551 0.46703095 -127.56061 0 1610000 -127.56061 -127.56061 0.017575954 0.038007897 0.231147 -0.21642704 -127.56061 0 1610100 -127.56061 -127.56061 -0.03668013 -0.029177827 -0.039711855 -0.041150708 -127.56061 0 1610200 -127.56061 -127.56061 -0.010509664 -0.011412774 0.0011617524 -0.021277971 -127.56061 0 1610300 -127.56061 -127.56061 -0.0013381137 0.00058278172 -0.00024344673 -0.0043536761 -127.56061 0 1610400 -127.56061 -127.56061 4.0384139e-06 1.0145851e-05 -1.1160748e-06 3.085465e-06 -127.56061 0 1610500 -127.56061 -127.56061 8.7982828e-10 2.12611e-09 -5.9073097e-09 6.4206845e-09 -127.56061 0 1610600 -127.56061 -127.56061 7.5029975e-09 8.5430836e-09 7.8662687e-09 6.0996403e-09 -127.56061 0 1610700 -127.56061 -127.56061 1.4733925e-09 1.1809156e-09 1.5395534e-09 1.6997086e-09 -127.56061 0 1610738 -127.56061 -127.56061 3.6218211e-09 9.7978904e-10 2.9708211e-09 6.9148533e-09 -127.56061 0 Loop time of 1.82342 on 1 procs for 1118 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 = -127.559044113 -127.560607493 -127.560607493 Force two-norm initial, final = 0.573908 1.64641e-11 Force max component initial, final = 0.548685 1.42412e-11 Final line search alpha, max atom move = 1 1.42412e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5049 | 1.5049 | 1.5049 | 0.0 | 82.53 Neigh | 0.067117 | 0.067117 | 0.067117 | 0.0 | 3.68 Comm | 0.059409 | 0.059409 | 0.059409 | 0.0 | 3.26 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.06 Other | | 0.1906 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51724 ave 51724 max 51724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51724 Ave neighs/atom = 445.897 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 : 1610738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610738 -127.53652 -127.53652 61.225907 -28.192421 26.387197 185.48295 -127.53652 0 1610800 -127.53725 -127.53725 -1.4343508 0.1770563 1.3834413 -5.8635499 -127.53725 0 1610900 -127.53728 -127.53728 0.029233896 0.30154618 -1.0301263 0.81628186 -127.53728 0 1611000 -127.53728 -127.53728 0.046471593 0.45676119 0.31227606 -0.62962247 -127.53728 0 1611100 -127.53728 -127.53728 -0.38102212 -0.47769105 -0.23740137 -0.42797395 -127.53728 0 1611200 -127.53728 -127.53728 0.14024162 0.18395543 0.078282405 0.15848703 -127.53728 0 1611300 -127.53728 -127.53728 -0.023515514 0.019310867 -0.019337826 -0.070519582 -127.53728 0 1611400 -127.53728 -127.53728 -0.0047758088 -0.0033454982 -0.0014406718 -0.0095412562 -127.53728 0 1611500 -127.53728 -127.53728 0.00039423095 0.0021406543 0.0038531662 -0.0048111276 -127.53728 0 1611600 -127.53728 -127.53728 2.0676687e-07 2.5939914e-07 2.0504006e-07 1.5586143e-07 -127.53728 0 1611700 -127.53728 -127.53728 2.5429985e-08 5.1141291e-08 -2.118366e-08 4.6332324e-08 -127.53728 0 1611773 -127.53728 -127.53728 -3.909717e-09 6.41386e-10 -1.0421739e-09 -1.1328363e-08 -127.53728 0 Loop time of 2.12004 on 1 procs for 1035 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 = -127.53652013 -127.537278353 -127.537278353 Force two-norm initial, final = 0.399914 2.72889e-11 Force max component initial, final = 0.382092 2.33361e-11 Final line search alpha, max atom move = 1 2.33361e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6906 | 1.6906 | 1.6906 | 0.0 | 79.74 Neigh | 0.10969 | 0.10969 | 0.10969 | 0.0 | 5.17 Comm | 0.067322 | 0.067322 | 0.067322 | 0.0 | 3.18 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.017186 | 0.017186 | 0.017186 | 0.0 | 0.81 Other | | 0.235 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 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 : 1611773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611773 -127.52422 -127.52422 34.002871 -11.708563 13.607256 100.10992 -127.52422 0 1611800 -127.52442 -127.52442 2.3724508 2.4291391 2.1198868 2.5683265 -127.52442 0 1611900 -127.52445 -127.52445 0.027818135 -0.079052519 0.066682142 0.095824781 -127.52445 0 1612000 -127.52445 -127.52445 0.10291158 0.18632582 0.07510513 0.047303783 -127.52445 0 1612100 -127.52445 -127.52445 8.7068101e-05 -2.4913975e-05 0.00035636078 -7.0242501e-05 -127.52445 0 1612200 -127.52445 -127.52445 -7.6698476e-10 -6.6501187e-09 -8.8190353e-09 1.31682e-08 -127.52445 0 1612266 -127.52445 -127.52445 -7.2293639e-09 -3.8249132e-09 -2.2277137e-09 -1.5635465e-08 -127.52445 0 Loop time of 0.808775 on 1 procs for 493 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 = -127.524216042 -127.524446289 -127.524446289 Force two-norm initial, final = 0.214918 3.56142e-11 Force max component initial, final = 0.206257 3.22137e-11 Final line search alpha, max atom move = 1 3.22137e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64557 | 0.64557 | 0.64557 | 0.0 | 79.82 Neigh | 0.033719 | 0.033719 | 0.033719 | 0.0 | 4.17 Comm | 0.026521 | 0.026521 | 0.026521 | 0.0 | 3.28 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.06 Other | | 0.1023 | | | 12.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51748 ave 51748 max 51748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51748 Ave neighs/atom = 446.103 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 : 1612266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612266 -127.52209 -127.52209 5.7223189 -4.0652699 2.5075873 18.724639 -127.52209 0 1612300 -127.5221 -127.5221 -0.69998064 -1.7700007 -1.3080137 0.9780725 -127.5221 0 1612400 -127.5221 -127.5221 -0.019877022 -0.077776396 -0.0087366703 0.026881999 -127.5221 0 1612500 -127.5221 -127.5221 -0.019099299 0.011214862 0.0099959214 -0.078508681 -127.5221 0 1612600 -127.5221 -127.5221 -0.010039442 -0.041278083 -0.037724404 0.048884161 -127.5221 0 1612700 -127.5221 -127.5221 0.00012178326 0.00033851546 -0.00048406011 0.00051089443 -127.5221 0 1612800 -127.5221 -127.5221 4.0036273e-05 4.5504714e-05 6.3342346e-05 1.1261758e-05 -127.5221 0 1612900 -127.5221 -127.5221 1.1390633e-06 8.0356748e-06 8.2340657e-07 -5.4418914e-06 -127.5221 0 1613000 -127.5221 -127.5221 -2.7053191e-07 -3.7877409e-07 -1.7352102e-07 -2.5930063e-07 -127.5221 0 1613089 -127.5221 -127.5221 -3.0960865e-09 -3.8517781e-11 2.2059411e-08 -3.1309153e-08 -127.5221 0 Loop time of 1.79303 on 1 procs for 823 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 = -127.522093266 -127.522101433 -127.522101433 Force two-norm initial, final = 0.0408025 7.90136e-11 Force max component initial, final = 0.0385817 6.45117e-11 Final line search alpha, max atom move = 1 6.45117e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5404 | 1.5404 | 1.5404 | 0.0 | 85.91 Neigh | 0.0091233 | 0.0091233 | 0.0091233 | 0.0 | 0.51 Comm | 0.059354 | 0.059354 | 0.059354 | 0.0 | 3.31 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.05 Other | | 0.1831 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 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 : 1613089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613089 -127.53017 -127.53017 -21.416473 8.2276975 -8.8943113 -63.582806 -127.53017 0 1613100 -127.53024 -127.53024 1.0209026 -3.1399185 -3.5345173 9.7371436 -127.53024 0 1613200 -127.53026 -127.53026 -0.046512647 0.058256654 -0.209203 0.011408404 -127.53026 0 1613300 -127.53026 -127.53026 0.014605583 -0.020722994 0.019343026 0.045196716 -127.53026 0 1613400 -127.53026 -127.53026 5.3263179e-05 -2.365847e-06 3.4747396e-05 0.00012740799 -127.53026 0 1613500 -127.53026 -127.53026 1.2333381e-06 -7.7206973e-06 1.1816863e-05 -3.9615172e-07 -127.53026 0 1613588 -127.53026 -127.53026 4.3865122e-10 3.051453e-08 4.0249425e-09 -3.3223519e-08 -127.53026 0 Loop time of 1.5342 on 1 procs for 499 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 = -127.530166054 -127.530255759 -127.530255759 Force two-norm initial, final = 0.136457 9.71989e-11 Force max component initial, final = 0.131013 6.84575e-11 Final line search alpha, max atom move = 1 6.84575e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2992 | 1.2992 | 1.2992 | 0.0 | 84.68 Neigh | 0.034361 | 0.034361 | 0.034361 | 0.0 | 2.24 Comm | 0.089746 | 0.089746 | 0.089746 | 0.0 | 5.85 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.03 Other | | 0.1102 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 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 : 1613588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613588 -127.54841 -127.54841 -44.692302 23.187027 -19.004717 -138.25922 -127.54841 0 1613600 -127.54878 -127.54878 8.7511233 20.971952 -5.8420944 11.123512 -127.54878 0 1613700 -127.54886 -127.54886 -0.017111533 -1.3822829 1.4543201 -0.12337179 -127.54886 0 1613800 -127.54887 -127.54887 -0.087912674 -0.2871636 -0.039615905 0.063041487 -127.54887 0 1613900 -127.54887 -127.54887 -0.30912059 -0.18374913 -0.24125372 -0.50235893 -127.54887 0 1614000 -127.54887 -127.54887 -0.0064949976 0.0032385946 -0.020434228 -0.0022893591 -127.54887 0 1614100 -127.54887 -127.54887 -1.8201496e-05 -1.5067939e-05 -6.5613352e-07 -3.8880415e-05 -127.54887 0 1614168 -127.54887 -127.54887 -1.2149533e-05 -2.0501946e-05 -8.0008642e-06 -7.9457898e-06 -127.54887 0 Loop time of 1.24909 on 1 procs for 580 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 = -127.548409604 -127.548865252 -127.548865252 Force two-norm initial, final = 0.298698 4.94694e-08 Force max component initial, final = 0.284869 4.22362e-08 Final line search alpha, max atom move = 1 4.22362e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97145 | 0.97145 | 0.97145 | 0.0 | 77.77 Neigh | 0.11475 | 0.11475 | 0.11475 | 0.0 | 9.19 Comm | 0.049178 | 0.049178 | 0.049178 | 0.0 | 3.94 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.05 Other | | 0.1129 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 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 : 1614168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614168 -127.57675 -127.57675 -70.874146 29.701633 -29.533757 -212.79031 -127.57675 0 1614200 -127.57778 -127.57778 -29.203434 -17.000175 -41.945592 -28.664536 -127.57778 0 1614300 -127.57784 -127.57784 -1.3430799 6.011135 0.64708447 -10.687459 -127.57784 0 1614400 -127.57785 -127.57785 -0.85659392 -1.2048786 -0.41069313 -0.95421007 -127.57785 0 1614500 -127.57785 -127.57785 -0.60152698 -0.016879426 -0.94648281 -0.8412187 -127.57785 0 1614600 -127.57785 -127.57785 -0.032690767 -0.037647584 -0.044166581 -0.016258136 -127.57785 0 1614700 -127.57785 -127.57785 -0.0045788159 -0.053068532 -0.041924874 0.081256958 -127.57785 0 1614800 -127.57785 -127.57785 0.0039230356 0.00074580393 -0.0051328302 0.016156133 -127.57785 0 1614900 -127.57785 -127.57785 -2.7662556e-05 0.00044202315 9.973164e-05 -0.00062474246 -127.57785 0 1615000 -127.57785 -127.57785 1.4457916e-05 5.5238937e-05 5.014109e-05 -6.2006279e-05 -127.57785 0 1615048 -127.57785 -127.57785 -6.2195412e-08 -2.7999541e-07 1.235161e-07 -3.0106917e-08 -127.57785 0 Loop time of 2.07911 on 1 procs for 880 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 = -127.576749643 -127.577847274 -127.577847274 Force two-norm initial, final = 0.457945 1.23476e-09 Force max component initial, final = 0.43838 5.76709e-10 Final line search alpha, max atom move = 1 5.76709e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6434 | 1.6434 | 1.6434 | 0.0 | 79.04 Neigh | 0.15613 | 0.15613 | 0.15613 | 0.0 | 7.51 Comm | 0.071721 | 0.071721 | 0.071721 | 0.0 | 3.45 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.05 Other | | 0.2067 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51804 ave 51804 max 51804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51804 Ave neighs/atom = 446.586 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 : 1615048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615048 -127.61502 -127.61502 -93.482994 38.19231 -38.836834 -279.80446 -127.61502 0 1615100 -127.61691 -127.61691 -19.538021 -12.533075 -11.858851 -34.222138 -127.61691 0 1615200 -127.61697 -127.61697 0.032714198 -0.094966334 0.22644269 -0.033333766 -127.61697 0 1615300 -127.61697 -127.61697 -0.014376445 -0.11697448 0.2013117 -0.12746655 -127.61697 0 1615400 -127.61697 -127.61697 -0.44000714 -0.66933075 -0.238389 -0.41230166 -127.61697 0 1615500 -127.61697 -127.61697 -0.19456875 -0.075979739 -0.11371383 -0.39401268 -127.61697 0 1615600 -127.61697 -127.61697 -0.017413215 0.035270089 0.00021800407 -0.08772774 -127.61697 0 1615700 -127.61697 -127.61697 -0.011860807 0.030145273 0.010712492 -0.076440186 -127.61697 0 1615800 -127.61697 -127.61697 -0.00072026514 -0.00017046509 -0.0033701963 0.001379866 -127.61697 0 1615900 -127.61697 -127.61697 -0.00021080076 0.002080681 -0.0013877479 -0.0013253354 -127.61697 0 1615953 -127.61697 -127.61697 0.0028575409 0.0040854643 0.0015554865 0.0029316719 -127.61697 0 Loop time of 1.51744 on 1 procs for 905 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 = -127.615015435 -127.616969285 -127.616969285 Force two-norm initial, final = 0.602124 1.08837e-05 Force max component initial, final = 0.576332 8.41267e-06 Final line search alpha, max atom move = 1 8.41267e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.216 | 1.216 | 1.216 | 0.0 | 80.13 Neigh | 0.080443 | 0.080443 | 0.080443 | 0.0 | 5.30 Comm | 0.053863 | 0.053863 | 0.053863 | 0.0 | 3.55 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.07 Other | | 0.1659 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615953 -127.6626 -127.6626 -114.0125 47.552824 -48.7114 -340.87891 -127.6626 0 1616000 -127.66545 -127.66545 12.335576 15.840968 21.389339 -0.22357778 -127.66545 0 1616100 -127.66554 -127.66554 -1.2792871 2.2533383 -0.80426762 -5.2869321 -127.66554 0 1616200 -127.66555 -127.66555 0.00023254344 -0.032929763 -0.061209315 0.094836709 -127.66555 0 1616300 -127.66555 -127.66555 -0.087380056 -0.046915069 -0.054880822 -0.16034428 -127.66555 0 1616400 -127.66555 -127.66555 -0.014041124 -0.020439304 0.02700619 -0.048690259 -127.66555 0 1616500 -127.66555 -127.66555 -0.0035034015 -0.0044250993 -0.0021274776 -0.0039576276 -127.66555 0 1616600 -127.66555 -127.66555 -2.1474019e-05 -2.2763406e-05 -2.0089776e-05 -2.1568876e-05 -127.66555 0 1616700 -127.66555 -127.66555 -4.9731431e-10 -2.745466e-09 1.8292462e-08 -1.7038939e-08 -127.66555 0 1616771 -127.66555 -127.66555 -3.7912531e-09 9.4864039e-09 -1.8588851e-08 -2.2713123e-09 -127.66555 0 Loop time of 1.78895 on 1 procs for 818 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 = -127.66260063 -127.665548215 -127.665548215 Force two-norm initial, final = 0.734158 6.21384e-11 Force max component initial, final = 0.701957 3.82692e-11 Final line search alpha, max atom move = 1 3.82692e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4482 | 1.4482 | 1.4482 | 0.0 | 80.95 Neigh | 0.14896 | 0.14896 | 0.14896 | 0.0 | 8.33 Comm | 0.059155 | 0.059155 | 0.059155 | 0.0 | 3.31 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.05 Other | | 0.1316 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 Neighbor list builds = 112 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616771 -127.71811 -127.71811 -130.19482 56.929662 -59.504846 -388.00927 -127.71811 0 1616800 -127.72159 -127.72159 -5.1860224 -5.6444531 -5.3101933 -4.6034209 -127.72159 0 1616900 -127.722 -127.722 0.7738113 1.1821965 1.2989409 -0.15970344 -127.722 0 1617000 -127.722 -127.722 0.037422818 -0.061569565 0.092730799 0.081107221 -127.722 0 1617100 -127.722 -127.722 0.03216272 0.091906468 0.072647459 -0.068065767 -127.722 0 1617200 -127.722 -127.722 0.018434952 0.057103241 0.046822306 -0.048620689 -127.722 0 1617300 -127.722 -127.722 0.0010767493 -0.014574555 0.0015213924 0.016283411 -127.722 0 1617400 -127.722 -127.722 -0.023974019 -0.023094422 -0.044163213 -0.0046644212 -127.722 0 1617500 -127.722 -127.722 0.041491626 0.058503068 -0.0060195723 0.071991381 -127.722 0 1617600 -127.722 -127.722 -0.00011596032 -0.0002299626 -0.00021485116 9.6932806e-05 -127.722 0 1617700 -127.722 -127.722 -2.1165166e-05 -0.00012585838 -3.7860516e-05 0.0001002234 -127.722 0 1617774 -127.722 -127.722 -2.7771668e-07 -3.1858512e-07 -2.3982489e-07 -2.7474003e-07 -127.722 0 Loop time of 1.7771 on 1 procs for 1003 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 = -127.718107227 -127.722004233 -127.722004233 Force two-norm initial, final = 0.837678 1.51131e-09 Force max component initial, final = 0.798772 6.55571e-10 Final line search alpha, max atom move = 1 6.55571e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.414 | 1.414 | 1.414 | 0.0 | 79.57 Neigh | 0.13098 | 0.13098 | 0.13098 | 0.0 | 7.37 Comm | 0.067756 | 0.067756 | 0.067756 | 0.0 | 3.81 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.05 Other | | 0.1631 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 Neighbor list builds = 136 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617774 -127.77881 -127.77881 -143.16636 60.155931 -69.568086 -420.08694 -127.77881 0 1617800 -127.78294 -127.78294 22.271166 48.705223 7.7874252 10.320851 -127.78294 0 1617900 -127.78334 -127.78334 14.057887 4.6020958 14.151453 23.420112 -127.78334 0 1618000 -127.78336 -127.78336 -0.24817173 -0.29124414 -0.17831419 -0.27495687 -127.78336 0 1618100 -127.78336 -127.78336 -0.043610348 -0.0017253629 -0.079598658 -0.049507024 -127.78336 0 1618200 -127.78336 -127.78336 0.006217043 0.0058741125 0.0079629449 0.0048140715 -127.78336 0 1618300 -127.78336 -127.78336 -6.0125634e-06 6.3082791e-05 -5.8647432e-05 -2.247305e-05 -127.78336 0 1618400 -127.78336 -127.78336 5.1797577e-06 -6.6686552e-06 1.430424e-05 7.9036879e-06 -127.78336 0 1618445 -127.78336 -127.78336 -1.0926871e-06 -4.4193646e-07 -1.4727867e-06 -1.3633382e-06 -127.78336 0 Loop time of 1.34323 on 1 procs for 671 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 = -127.778808663 -127.783355923 -127.783355923 Force two-norm initial, final = 0.907533 4.46101e-09 Force max component initial, final = 0.864516 3.03003e-09 Final line search alpha, max atom move = 1 3.03003e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0402 | 1.0402 | 1.0402 | 0.0 | 77.44 Neigh | 0.13154 | 0.13154 | 0.13154 | 0.0 | 9.79 Comm | 0.041379 | 0.041379 | 0.041379 | 0.0 | 3.08 Output | 0.010391 | 0.010391 | 0.010391 | 0.0 | 0.77 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.05 Other | | 0.119 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 132 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618445 -127.83964 -127.83964 -136.71002 67.578159 -74.570626 -403.13758 -127.83964 0 1618500 -127.84383 -127.84383 11.922454 5.3987213 3.344254 27.024386 -127.84383 0 1618600 -127.84399 -127.84399 -0.20493484 -0.70346889 -0.50030769 0.58897208 -127.84399 0 1618700 -127.84399 -127.84399 -0.41129376 -0.19730048 -0.76484552 -0.27173528 -127.84399 0 1618800 -127.84399 -127.84399 -9.4740337e-05 -0.015783101 0.011609623 0.0038892566 -127.84399 0 1618900 -127.84399 -127.84399 -0.0011861964 -0.0029814251 0.0011782125 -0.0017553766 -127.84399 0 1619000 -127.84399 -127.84399 -0.00039653359 9.4390047e-05 -0.00099876758 -0.00028522323 -127.84399 0 1619100 -127.84399 -127.84399 -2.9315862e-05 -1.0370779e-05 -4.8802509e-05 -2.8774297e-05 -127.84399 0 1619200 -127.84399 -127.84399 1.4329855e-08 -2.487699e-07 -5.2851097e-07 8.2027043e-07 -127.84399 0 1619244 -127.84399 -127.84399 6.5537404e-10 -7.5866012e-10 5.4479007e-10 2.1799922e-09 -127.84399 0 Loop time of 1.97635 on 1 procs for 799 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 = -127.839638685 -127.843994662 -127.843994662 Force two-norm initial, final = 0.877407 8.90307e-12 Force max component initial, final = 0.829335 4.48497e-12 Final line search alpha, max atom move = 1 4.48497e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5092 | 1.5092 | 1.5092 | 0.0 | 76.36 Neigh | 0.22411 | 0.22411 | 0.22411 | 0.0 | 11.34 Comm | 0.067631 | 0.067631 | 0.067631 | 0.0 | 3.42 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.04 Other | | 0.1745 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51959 ave 51959 max 51959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51959 Ave neighs/atom = 447.922 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619244 -127.8922 -127.8922 -118.11891 68.099819 -76.408668 -346.04787 -127.8922 0 1619300 -127.89522 -127.89522 2.2138253 0.055468771 2.2744685 4.3115385 -127.89522 0 1619400 -127.89537 -127.89537 -0.61148929 0.20784686 -1.7286381 -0.31367665 -127.89537 0 1619500 -127.89537 -127.89537 0.051530298 -0.25555804 -0.098069517 0.50821845 -127.89537 0 1619600 -127.89537 -127.89537 0.0532385 -0.16776092 0.011557364 0.31591906 -127.89537 0 1619700 -127.89537 -127.89537 0.15458705 0.16256325 0.14719708 0.15400082 -127.89537 0 1619800 -127.89537 -127.89537 -0.0030485014 -0.0041641078 -0.027195809 0.022214412 -127.89537 0 1619884 -127.89537 -127.89537 -0.00052855393 -0.00086498915 0.0020861112 -0.0028067838 -127.89537 0 Loop time of 1.56674 on 1 procs for 640 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 = -127.892201103 -127.895368617 -127.895368617 Force two-norm initial, final = 0.761205 1.01099e-05 Force max component initial, final = 0.711649 5.77255e-06 Final line search alpha, max atom move = 1 5.77255e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1698 | 1.1698 | 1.1698 | 0.0 | 74.66 Neigh | 0.20439 | 0.20439 | 0.20439 | 0.0 | 13.05 Comm | 0.061219 | 0.061219 | 0.061219 | 0.0 | 3.91 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.05 Other | | 0.1304 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51951 ave 51951 max 51951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51951 Ave neighs/atom = 447.853 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 : 1619884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619884 -127.92533 -127.92533 -70.668181 69.178033 -70.140059 -211.04252 -127.92533 0 1619900 -127.92634 -127.92634 -19.109754 20.990206 8.2375428 -86.557012 -127.92634 0 1620000 -127.92653 -127.92653 3.1279526 0.70229402 4.6770676 4.0044962 -127.92653 0 1620100 -127.92653 -127.92653 0.033332437 -0.39230089 0.56304978 -0.070751575 -127.92653 0 1620200 -127.92653 -127.92653 -0.27642543 -0.26601243 -0.019516261 -0.54374761 -127.92653 0 1620300 -127.92653 -127.92653 0.13012955 0.18761654 0.20145891 0.0013132066 -127.92653 0 1620400 -127.92653 -127.92653 0.031282983 -0.023407195 0.035259193 0.08199695 -127.92653 0 1620500 -127.92653 -127.92653 0.046049155 -0.093295746 0.11561377 0.11582944 -127.92653 0 1620600 -127.92653 -127.92653 0.012831318 -0.13519799 0.066442759 0.10724919 -127.92653 0 1620700 -127.92653 -127.92653 0.00031701128 0.00021859829 0.00039977825 0.00033265732 -127.92653 0 1620800 -127.92653 -127.92653 2.5575632e-05 2.9594899e-05 2.0759152e-05 2.6372846e-05 -127.92653 0 1620900 -127.92653 -127.92653 9.4413691e-07 1.652918e-06 -1.947979e-07 1.3742907e-06 -127.92653 0 1621000 -127.92653 -127.92653 6.8554309e-08 -1.5359546e-08 5.0590523e-08 1.7043195e-07 -127.92653 0 1621014 -127.92653 -127.92653 7.6095543e-10 -3.2208807e-09 2.8091498e-09 2.6945972e-09 -127.92653 0 Loop time of 2.24249 on 1 procs for 1130 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 = -127.9253338 -127.926534963 -127.926534963 Force two-norm initial, final = 0.49034 2.42381e-11 Force max component initial, final = 0.433887 6.61974e-12 Final line search alpha, max atom move = 1 6.61974e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8173 | 1.8173 | 1.8173 | 0.0 | 81.04 Neigh | 0.10959 | 0.10959 | 0.10959 | 0.0 | 4.89 Comm | 0.08624 | 0.08624 | 0.08624 | 0.0 | 3.85 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.01 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.06 Other | | 0.2278 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 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 : 1621014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621014 -127.9276 -127.9276 -2.3148183 62.388742 -57.523856 -11.809341 -127.9276 0 1621100 -127.92761 -127.92761 0.22440273 0.85339054 -0.3314844 0.15130206 -127.92761 0 1621200 -127.92761 -127.92761 0.063883596 0.27551812 0.067964757 -0.15183209 -127.92761 0 1621300 -127.92761 -127.92761 0.081741108 0.081768805 0.045850851 0.11760367 -127.92761 0 1621400 -127.92761 -127.92761 -0.010636458 -0.0038510135 -0.015969183 -0.012089178 -127.92761 0 1621500 -127.92761 -127.92761 -0.0010107008 -0.00092889474 -0.00068528921 -0.0014179185 -127.92761 0 1621600 -127.92761 -127.92761 -1.1951482e-06 3.0899583e-06 2.2754031e-06 -8.9508061e-06 -127.92761 0 1621700 -127.92761 -127.92761 -5.6902327e-09 5.9661886e-09 -2.0220055e-09 -2.1014881e-08 -127.92761 0 1621800 -127.92761 -127.92761 6.0778029e-10 3.4196902e-10 3.8067693e-09 -2.3253974e-09 -127.92761 0 1621900 -127.92761 -127.92761 5.1890776e-10 9.1514225e-10 -4.9694071e-09 5.6109881e-09 -127.92761 0 1622000 -127.92761 -127.92761 3.5000408e-09 9.3997292e-10 5.3774751e-09 4.1826745e-09 -127.92761 0 1622003 -127.92761 -127.92761 1.668839e-10 -1.2195279e-09 9.1341215e-10 8.0676743e-10 -127.92761 0 Loop time of 1.56718 on 1 procs for 989 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 = -127.927595836 -127.927611243 -127.927611243 Force two-norm initial, final = 0.176216 4.13041e-12 Force max component initial, final = 0.128246 2.50658e-12 Final line search alpha, max atom move = 1 2.50658e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.335 | 1.335 | 1.335 | 0.0 | 85.18 Neigh | 0.0087876 | 0.0087876 | 0.0087876 | 0.0 | 0.56 Comm | 0.065011 | 0.065011 | 0.065011 | 0.0 | 4.15 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.06 Other | | 0.1572 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51989 ave 51989 max 51989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51989 Ave neighs/atom = 448.181 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 : 1622003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622003 -127.89397 -127.89397 81.724324 51.223773 -36.171884 230.12108 -127.89397 0 1622100 -127.89522 -127.89522 -6.5403642 -5.2253694 -15.407814 1.0120911 -127.89522 0 1622200 -127.89524 -127.89524 0.40437944 0.39510247 -0.12521536 0.94325122 -127.89524 0 1622300 -127.89524 -127.89524 0.14674557 -0.17815423 0.18185888 0.43653206 -127.89524 0 1622400 -127.89524 -127.89524 0.11198275 -0.035791753 0.2321899 0.13955012 -127.89524 0 1622500 -127.89524 -127.89524 -0.01435831 -0.030475643 -0.083669806 0.07107052 -127.89524 0 1622600 -127.89524 -127.89524 -0.0011989049 0.0069448411 -0.012062621 0.0015210652 -127.89524 0 1622700 -127.89524 -127.89524 -0.0030889878 -0.0053598752 -0.012138425 0.0082313373 -127.89524 0 1622800 -127.89524 -127.89524 -1.7277213e-05 -1.5199374e-05 -1.4016374e-05 -2.261589e-05 -127.89524 0 1622873 -127.89524 -127.89524 2.7928746e-09 3.0077034e-10 3.9675648e-09 4.1102886e-09 -127.89524 0 Loop time of 1.61713 on 1 procs for 870 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.893971778 -127.895239019 -127.895239019 Force two-norm initial, final = 0.503517 1.53432e-11 Force max component initial, final = 0.473031 8.44866e-12 Final line search alpha, max atom move = 1 8.44866e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2755 | 1.2755 | 1.2755 | 0.0 | 78.87 Neigh | 0.14115 | 0.14115 | 0.14115 | 0.0 | 8.73 Comm | 0.049197 | 0.049197 | 0.049197 | 0.0 | 3.04 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.05 Other | | 0.1503 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1622873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622873 -127.83019 -127.83019 156.65571 31.604982 -11.551425 449.91356 -127.83019 0 1622900 -127.83444 -127.83444 11.747531 -2.0694221 24.488923 12.823092 -127.83444 0 1623000 -127.83479 -127.83479 -0.57629829 -0.23364062 2.1783827 -3.6736369 -127.83479 0 1623100 -127.83481 -127.83481 1.2144148 3.1925638 -1.1610116 1.6116924 -127.83481 0 1623200 -127.83482 -127.83482 1.7925568 1.7720889 0.93528247 2.6702991 -127.83482 0 1623300 -127.83482 -127.83482 0.00096711148 4.8574738e-05 -0.0055023656 0.0083551253 -127.83482 0 1623400 -127.83482 -127.83482 7.068248e-06 4.3334116e-05 3.3332396e-07 -2.2462696e-05 -127.83482 0 1623500 -127.83482 -127.83482 2.7129128e-06 3.2329023e-06 3.3380835e-06 1.5677525e-06 -127.83482 0 1623600 -127.83482 -127.83482 5.6659383e-07 1.6738765e-06 -7.878624e-07 8.1376735e-07 -127.83482 0 1623700 -127.83482 -127.83482 -1.8550465e-09 -1.5789221e-09 4.1176836e-09 -8.1039012e-09 -127.83482 0 1623780 -127.83482 -127.83482 -2.8586985e-09 -6.2317747e-10 -1.1980941e-09 -6.754824e-09 -127.83482 0 Loop time of 2.47531 on 1 procs for 907 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 = -127.830185539 -127.834815665 -127.834815665 Force two-norm initial, final = 0.95446 1.53441e-11 Force max component initial, final = 0.924991 1.38864e-11 Final line search alpha, max atom move = 1 1.38864e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9101 | 1.9101 | 1.9101 | 0.0 | 77.16 Neigh | 0.15917 | 0.15917 | 0.15917 | 0.0 | 6.43 Comm | 0.072682 | 0.072682 | 0.072682 | 0.0 | 2.94 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.04 Other | | 0.3322 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623780 -127.74936 -127.74936 206.53952 6.0239793 7.1547689 606.43981 -127.74936 0 1623800 -127.75622 -127.75622 75.979634 60.511496 40.614404 126.813 -127.75622 0 1623900 -127.75731 -127.75731 -10.107707 -20.053346 -5.5433667 -4.7264088 -127.75731 0 1624000 -127.75734 -127.75734 -0.64740255 -0.59362873 -0.65177112 -0.69680779 -127.75734 0 1624100 -127.75734 -127.75734 -0.029209445 0.10314254 -0.035249137 -0.15552173 -127.75734 0 1624200 -127.75734 -127.75734 0.07734396 0.090985294 0.081568678 0.059477909 -127.75734 0 1624300 -127.75734 -127.75734 0.0040258416 0.013381122 -0.011994998 0.010691401 -127.75734 0 1624400 -127.75734 -127.75734 0.0037941754 0.0031387597 0.0022357578 0.0060080087 -127.75734 0 1624500 -127.75734 -127.75734 8.9627404e-05 0.0001633419 0.00024848035 -0.00014294004 -127.75734 0 1624509 -127.75734 -127.75734 -4.7716364e-05 9.1065274e-05 -7.9589608e-05 -0.00015462476 -127.75734 0 Loop time of 1.39152 on 1 procs for 729 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.749364549 -127.757340146 -127.757340146 Force two-norm initial, final = 1.28268 8.70284e-07 Force max component initial, final = 1.24721 3.17977e-07 Final line search alpha, max atom move = 1 3.17977e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 74.49 Neigh | 0.15549 | 0.15549 | 0.15549 | 0.0 | 11.17 Comm | 0.047791 | 0.047791 | 0.047791 | 0.0 | 3.43 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.1507 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 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 : 1624509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624509 -127.6642 -127.6642 225.62772 -14.635322 17.785732 673.73276 -127.6642 0 1624600 -127.67366 -127.67366 3.013348 9.2043875 -5.0358545 4.8715108 -127.67366 0 1624700 -127.67377 -127.67377 -0.53318032 -0.072472087 0.85807512 -2.385144 -127.67377 0 1624800 -127.67377 -127.67377 -0.87679521 -1.6538077 1.5025883 -2.4791662 -127.67377 0 1624900 -127.67377 -127.67377 -0.0051342343 0.23171187 0.061379142 -0.30849372 -127.67377 0 1625000 -127.67377 -127.67377 0.044165056 0.036776301 0.057041263 0.038677605 -127.67377 0 1625100 -127.67377 -127.67377 0.063804365 0.038779139 0.05399942 0.098634537 -127.67377 0 1625200 -127.67377 -127.67377 -0.01281537 0.0072800355 -0.034004291 -0.011721854 -127.67377 0 1625300 -127.67377 -127.67377 -2.1635446e-08 9.611403e-08 1.2951357e-06 -1.456156e-06 -127.67377 0 1625400 -127.67377 -127.67377 -4.3417595e-09 -4.8729653e-09 -4.2518624e-10 -7.727127e-09 -127.67377 0 1625441 -127.67377 -127.67377 1.9646502e-08 2.0010469e-09 3.8633879e-08 1.8304579e-08 -127.67377 0 Loop time of 1.68441 on 1 procs for 932 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 = -127.664197134 -127.673769818 -127.673769818 Force two-norm initial, final = 1.42568 8.88439e-11 Force max component initial, final = 1.38622 7.95245e-11 Final line search alpha, max atom move = 1 7.95245e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.296 | 1.296 | 1.296 | 0.0 | 76.94 Neigh | 0.17044 | 0.17044 | 0.17044 | 0.0 | 10.12 Comm | 0.061953 | 0.061953 | 0.061953 | 0.0 | 3.68 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.07 Other | | 0.1547 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51860 ave 51860 max 51860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51860 Ave neighs/atom = 447.069 Neighbor list builds = 149 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625441 -127.58252 -127.58252 224.45342 -26.998654 22.838117 677.52081 -127.58252 0 1625500 -127.59173 -127.59173 -12.978835 -26.77773 4.5142192 -16.672993 -127.59173 0 1625600 -127.59197 -127.59197 1.5104007 -4.0488987 0.547537 8.0325639 -127.59197 0 1625700 -127.59199 -127.59199 1.9378599 2.8058376 0.40392123 2.6038207 -127.59199 0 1625800 -127.59199 -127.59199 -0.064928655 -0.069679201 -0.013684735 -0.11142203 -127.59199 0 1625900 -127.59199 -127.59199 0.0043745638 -0.00054703468 0.012713645 0.00095708114 -127.59199 0 1626000 -127.59199 -127.59199 0.00072566132 0.002321741 -0.00010224949 -4.2507586e-05 -127.59199 0 1626100 -127.59199 -127.59199 8.7710939e-06 4.8885413e-05 -5.7323868e-05 3.4751737e-05 -127.59199 0 1626200 -127.59199 -127.59199 1.0733755e-09 5.281003e-11 7.301312e-09 -4.1339955e-09 -127.59199 0 1626234 -127.59199 -127.59199 -4.0434364e-09 1.3838559e-09 -2.5071816e-09 -1.1006984e-08 -127.59199 0 Loop time of 1.57866 on 1 procs for 793 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 = -127.58252161 -127.591992828 -127.591992828 Force two-norm initial, final = 1.43433 2.96606e-11 Force max component initial, final = 1.3947 2.26571e-11 Final line search alpha, max atom move = 1 2.26571e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1389 | 1.1389 | 1.1389 | 0.0 | 72.15 Neigh | 0.253 | 0.253 | 0.253 | 0.0 | 16.03 Comm | 0.054951 | 0.054951 | 0.054951 | 0.0 | 3.48 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.06 Other | | 0.1307 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51793 ave 51793 max 51793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51793 Ave neighs/atom = 446.491 Neighbor list builds = 184 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626234 -127.50853 -127.50853 208.22705 -35.24278 24.687353 635.23658 -127.50853 0 1626300 -127.51658 -127.51658 -5.3815736 -5.0030969 -2.2145021 -8.9271218 -127.51658 0 1626400 -127.5168 -127.5168 0.99194635 -0.33158511 2.1805904 1.1268338 -127.5168 0 1626500 -127.51681 -127.51681 -0.14485753 -2.0993336 0.38251012 1.2822509 -127.51681 0 1626600 -127.51681 -127.51681 -0.0042166761 -0.0058363105 -0.030987944 0.024174226 -127.51681 0 1626700 -127.51681 -127.51681 -0.0051749082 -0.0072981977 0.013369625 -0.021596152 -127.51681 0 1626800 -127.51681 -127.51681 -0.01112594 0.024749353 -0.0026727254 -0.055454448 -127.51681 0 1626900 -127.51681 -127.51681 -0.0011455877 -0.00080178079 -0.0015005803 -0.001134402 -127.51681 0 1627000 -127.51681 -127.51681 -8.0419985e-06 0.0003481285 -0.00038062299 8.3684963e-06 -127.51681 0 1627016 -127.51681 -127.51681 -1.4158862e-05 -4.7441221e-06 -2.6998543e-05 -1.073392e-05 -127.51681 0 Loop time of 1.56016 on 1 procs for 782 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 = -127.508533075 -127.516809386 -127.516809386 Force two-norm initial, final = 1.3457 6.65351e-08 Force max component initial, final = 1.30832 5.56296e-08 Final line search alpha, max atom move = 1 5.56296e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1781 | 1.1781 | 1.1781 | 0.0 | 75.51 Neigh | 0.17358 | 0.17358 | 0.17358 | 0.0 | 11.13 Comm | 0.076274 | 0.076274 | 0.076274 | 0.0 | 4.89 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.05 Other | | 0.1312 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51745 ave 51745 max 51745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51745 Ave neighs/atom = 446.078 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 : 1627016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627016 -127.44425 -127.44425 184.51837 -38.351698 21.808019 570.0988 -127.44425 0 1627100 -127.45077 -127.45077 -28.336139 -106.91448 49.365202 -27.459141 -127.45077 0 1627200 -127.45084 -127.45084 1.2820436 0.19239487 1.6430413 2.0106945 -127.45084 0 1627300 -127.45084 -127.45084 0.86954466 -0.10224231 0.55811664 2.1527596 -127.45084 0 1627400 -127.45084 -127.45084 0.27168113 0.30754519 0.19688241 0.31061577 -127.45084 0 1627500 -127.45084 -127.45084 0.21945404 0.10514303 0.21281947 0.34039962 -127.45084 0 1627600 -127.45084 -127.45084 -0.0024932942 -0.0025111968 -0.0025925875 -0.0023760981 -127.45084 0 1627700 -127.45084 -127.45084 -9.9232422e-05 8.7135535e-05 -0.0001672122 -0.0002176206 -127.45084 0 1627800 -127.45084 -127.45084 -9.1619745e-07 1.1087431e-06 7.7471901e-07 -4.6320545e-06 -127.45084 0 1627900 -127.45084 -127.45084 1.0423825e-09 2.1578062e-09 -2.0641663e-10 1.1757578e-09 -127.45084 0 1627909 -127.45084 -127.45084 -4.9230581e-10 -2.1101295e-09 6.9966608e-10 -6.6454052e-11 -127.45084 0 Loop time of 1.78991 on 1 procs for 893 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.444251885 -127.450843495 -127.450843495 Force two-norm initial, final = 1.20793 6.16969e-12 Force max component initial, final = 1.17474 4.35035e-12 Final line search alpha, max atom move = 1 4.35035e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4272 | 1.4272 | 1.4272 | 0.0 | 79.74 Neigh | 0.11745 | 0.11745 | 0.11745 | 0.0 | 6.56 Comm | 0.062725 | 0.062725 | 0.062725 | 0.0 | 3.50 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.05 Other | | 0.1814 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51705 ave 51705 max 51705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51705 Ave neighs/atom = 445.733 Neighbor list builds = 120 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 : 1627909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627909 -127.39016 -127.39016 153.49506 -40.800306 19.339821 481.94565 -127.39016 0 1628000 -127.39492 -127.39492 2.3453729 2.3452355 2.484751 2.2061322 -127.39492 0 1628100 -127.39497 -127.39497 0.52140879 0.68190516 1.1794598 -0.2971386 -127.39497 0 1628200 -127.39497 -127.39497 0.11977958 -0.037322967 0.27974258 0.11691914 -127.39497 0 1628300 -127.39497 -127.39497 -0.00070810332 -0.019860598 -0.012472932 0.03020922 -127.39497 0 1628400 -127.39497 -127.39497 -7.3030454e-05 -0.00010923642 -0.00012571201 1.585707e-05 -127.39497 0 1628500 -127.39497 -127.39497 5.7532121e-08 6.2740837e-08 6.4363428e-08 4.5492098e-08 -127.39497 0 1628585 -127.39497 -127.39497 1.5551744e-08 -6.1214865e-09 1.6618386e-08 3.6158334e-08 -127.39497 0 Loop time of 1.71887 on 1 procs for 676 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 = -127.390164293 -127.394973208 -127.394973208 Force two-norm initial, final = 1.02294 8.37004e-11 Force max component initial, final = 0.993535 7.454e-11 Final line search alpha, max atom move = 1 7.454e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.386 | 1.386 | 1.386 | 0.0 | 80.63 Neigh | 0.11669 | 0.11669 | 0.11669 | 0.0 | 6.79 Comm | 0.040621 | 0.040621 | 0.040621 | 0.0 | 2.36 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.04 Other | | 0.1748 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 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 : 1628585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628585 -127.34609 -127.34609 125.26963 -36.705898 17.142022 395.37276 -127.34609 0 1628600 -127.3488 -127.3488 -142.72875 -174.45737 -134.19859 -119.53029 -127.3488 0 1628700 -127.34934 -127.34934 1.2627402 0.56072193 3.4178916 -0.19039297 -127.34934 0 1628800 -127.34935 -127.34935 -0.22514605 -0.46696456 0.031134937 -0.23960854 -127.34935 0 1628900 -127.34935 -127.34935 0.00032509392 0.079311941 -0.032640065 -0.045696595 -127.34935 0 1629000 -127.34935 -127.34935 0.0016125499 -0.004228596 -0.0070722125 0.016138458 -127.34935 0 1629006 -127.34935 -127.34935 -0.0025898711 -0.00339815 -0.0034286776 -0.00094278582 -127.34935 0 Loop time of 0.698194 on 1 procs for 421 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.346086155 -127.349352884 -127.349352884 Force two-norm initial, final = 0.839837 1.14972e-05 Force max component initial, final = 0.815382 7.07305e-06 Final line search alpha, max atom move = 1 7.07305e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50407 | 0.50407 | 0.50407 | 0.0 | 72.20 Neigh | 0.10384 | 0.10384 | 0.10384 | 0.0 | 14.87 Comm | 0.02759 | 0.02759 | 0.02759 | 0.0 | 3.95 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.06 Other | | 0.06217 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51705 ave 51705 max 51705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51705 Ave neighs/atom = 445.733 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 : 1629006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629006 -127.31178 -127.31178 98.435332 -27.764773 12.866944 310.20382 -127.31178 0 1629100 -127.31377 -127.31377 -9.5463029 -11.651251 -12.910433 -4.0772248 -127.31377 0 1629200 -127.31381 -127.31381 -0.20978465 -0.21484363 -0.63602158 0.22151127 -127.31381 0 1629300 -127.31381 -127.31381 -0.051648149 -0.025973642 0.076017648 -0.20498845 -127.31381 0 1629400 -127.31381 -127.31381 0.4350199 0.55248785 0.36802378 0.38454807 -127.31381 0 1629500 -127.31381 -127.31381 -0.0060584744 0.026988329 -0.028257881 -0.016905871 -127.31381 0 1629600 -127.31381 -127.31381 0.00024687225 0.01004923 0.014192572 -0.023501186 -127.31381 0 1629700 -127.31381 -127.31381 -0.0027242604 -0.025001737 0.0069394595 0.0098894964 -127.31381 0 1629800 -127.31381 -127.31381 -0.00015387901 -0.00028478409 -0.00010041454 -7.6438395e-05 -127.31381 0 1629874 -127.31381 -127.31381 -2.0083732e-05 -2.1783338e-05 -1.6059988e-05 -2.240787e-05 -127.31381 0 Loop time of 1.78036 on 1 procs for 868 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 = -127.311784715 -127.313806019 -127.313806019 Force two-norm initial, final = 0.658496 7.2587e-08 Force max component initial, final = 0.639945 4.62272e-08 Final line search alpha, max atom move = 1 4.62272e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4468 | 1.4468 | 1.4468 | 0.0 | 81.27 Neigh | 0.089252 | 0.089252 | 0.089252 | 0.0 | 5.01 Comm | 0.081158 | 0.081158 | 0.081158 | 0.0 | 4.56 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.05 Other | | 0.1621 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51689 ave 51689 max 51689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51689 Ave neighs/atom = 445.595 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 : 1629874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629874 -127.28704 -127.28704 68.863102 -24.702735 8.2514102 223.04063 -127.28704 0 1629900 -127.28798 -127.28798 -45.156493 -18.356345 -77.577359 -39.535776 -127.28798 0 1630000 -127.2881 -127.2881 -3.0718745 2.775182 -4.9598118 -7.0309937 -127.2881 0 1630100 -127.2881 -127.2881 0.47676568 0.53856406 1.1196496 -0.22791663 -127.2881 0 1630200 -127.2881 -127.2881 -0.22285204 -0.50773991 -0.32951809 0.16870189 -127.2881 0 1630300 -127.2881 -127.2881 0.0070227468 0.0064584596 0.019046131 -0.0044363499 -127.2881 0 1630400 -127.2881 -127.2881 0.016652578 0.025775025 0.039765091 -0.015582382 -127.2881 0 1630500 -127.2881 -127.2881 0.0027388814 0.006915789 0.0016653169 -0.00036446157 -127.2881 0 1630600 -127.2881 -127.2881 0.0001101899 -0.00056470329 -0.00088026248 0.0017755355 -127.2881 0 1630700 -127.2881 -127.2881 -1.136449e-08 -2.8479263e-07 2.0226159e-07 4.8437573e-08 -127.2881 0 1630800 -127.2881 -127.2881 -1.0579553e-09 1.2370792e-09 -5.3379249e-09 9.2697982e-10 -127.2881 0 1630900 -127.2881 -127.2881 1.4125221e-09 1.9348876e-09 -9.8764597e-10 3.2903248e-09 -127.2881 0 1630926 -127.2881 -127.2881 -6.3992593e-10 -1.2420101e-10 -3.2353354e-10 -1.4720432e-09 -127.2881 0 Loop time of 1.753 on 1 procs for 1052 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 = -127.287035304 -127.288097673 -127.288097673 Force two-norm initial, final = 0.474375 3.53028e-12 Force max component initial, final = 0.46025 3.03759e-12 Final line search alpha, max atom move = 1 3.03759e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4412 | 1.4412 | 1.4412 | 0.0 | 82.21 Neigh | 0.064157 | 0.064157 | 0.064157 | 0.0 | 3.66 Comm | 0.065985 | 0.065985 | 0.065985 | 0.0 | 3.76 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.06 Other | | 0.1804 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51677 ave 51677 max 51677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51677 Ave neighs/atom = 445.491 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 : 1630926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630926 -127.27153 -127.27153 43.328008 -15.463548 5.7188941 139.72868 -127.27153 0 1631000 -127.27194 -127.27194 0.54403634 0.45480672 0.48816347 0.68913883 -127.27194 0 1631100 -127.27195 -127.27195 -0.1297391 0.0085222541 -0.10254683 -0.29519271 -127.27195 0 1631200 -127.27195 -127.27195 0.0015689988 -0.072914819 0.079165351 -0.0015435356 -127.27195 0 1631300 -127.27195 -127.27195 -0.011182701 -0.063606804 -0.08007482 0.11013352 -127.27195 0 1631400 -127.27195 -127.27195 3.305149e-05 0.0016248963 -0.0020310695 0.0005053277 -127.27195 0 1631500 -127.27195 -127.27195 5.0909746e-07 1.9214162e-06 1.9570947e-06 -2.3512186e-06 -127.27195 0 1631600 -127.27195 -127.27195 -3.6052209e-07 -3.8871547e-08 -3.3916708e-08 -1.008778e-06 -127.27195 0 1631700 -127.27195 -127.27195 -9.5816179e-09 -1.7656092e-09 -2.0726969e-08 -6.2522752e-09 -127.27195 0 1631725 -127.27195 -127.27195 -9.2633934e-09 -1.7438234e-09 -7.9363892e-09 -1.8109968e-08 -127.27195 0 Loop time of 1.37322 on 1 procs for 799 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 = -127.271527851 -127.271949988 -127.271949988 Force two-norm initial, final = 0.297184 4.10694e-11 Force max component initial, final = 0.288388 3.73775e-11 Final line search alpha, max atom move = 1 3.73775e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0953 | 1.0953 | 1.0953 | 0.0 | 79.76 Neigh | 0.078662 | 0.078662 | 0.078662 | 0.0 | 5.73 Comm | 0.052291 | 0.052291 | 0.052291 | 0.0 | 3.81 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.146 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51654 ave 51654 max 51654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51654 Ave neighs/atom = 445.293 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 : 1631725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631725 -127.26513 -127.26513 21.191824 -1.0855551 3.5147297 61.146297 -127.26513 0 1631800 -127.2652 -127.2652 -0.97302685 -2.7582645 -0.72892984 0.56811377 -127.2652 0 1631900 -127.26521 -127.26521 0.010549658 0.16983437 -0.13185944 -0.0063259528 -127.26521 0 1632000 -127.26521 -127.26521 0.10058756 0.13489223 0.14528847 0.021581991 -127.26521 0 1632100 -127.26521 -127.26521 -0.007890494 -0.0079526912 -0.007444267 -0.0082745238 -127.26521 0 1632200 -127.26521 -127.26521 -3.2474098e-06 -2.9837156e-06 -3.1773549e-06 -3.5811588e-06 -127.26521 0 1632300 -127.26521 -127.26521 9.9867569e-09 -4.9023278e-09 1.8077741e-08 1.6784857e-08 -127.26521 0 1632305 -127.26521 -127.26521 -8.3694827e-11 -4.0299104e-10 2.1117033e-10 -5.9263766e-11 -127.26521 0 Loop time of 0.948966 on 1 procs for 580 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 = -127.265128555 -127.265206314 -127.265206314 Force two-norm initial, final = 0.129188 5.38289e-12 Force max component initial, final = 0.126216 1.36396e-12 Final line search alpha, max atom move = 1 1.36396e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78919 | 0.78919 | 0.78919 | 0.0 | 83.16 Neigh | 0.032569 | 0.032569 | 0.032569 | 0.0 | 3.43 Comm | 0.029969 | 0.029969 | 0.029969 | 0.0 | 3.16 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.06 Other | | 0.09654 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51614 ave 51614 max 51614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51614 Ave neighs/atom = 444.948 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 : 1632305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632305 -127.26777 -127.26777 -7.6963615 1.2485743 -1.3657303 -22.971928 -127.26777 0 1632400 -127.26778 -127.26778 -0.0041040964 -0.030819556 -0.001514337 0.020021604 -127.26778 0 1632500 -127.26778 -127.26778 0.075048717 0.051198023 0.048646514 0.12530161 -127.26778 0 1632600 -127.26778 -127.26778 0.0013688167 -0.00072424404 0.0077983919 -0.0029676978 -127.26778 0 1632700 -127.26778 -127.26778 -0.00029921932 0.000567668 -0.00089739406 -0.00056793189 -127.26778 0 1632800 -127.26778 -127.26778 -1.9738988e-05 -3.2245437e-05 -2.5214674e-05 -1.7568539e-06 -127.26778 0 1632900 -127.26778 -127.26778 -3.9618663e-09 -2.529205e-08 -2.1061148e-10 1.3617063e-08 -127.26778 0 1632909 -127.26778 -127.26778 7.1122833e-08 1.0353829e-07 3.4624826e-08 7.5205378e-08 -127.26778 0 Loop time of 1.02599 on 1 procs for 604 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 = -127.267767546 -127.267778192 -127.267778192 Force two-norm initial, final = 0.0485391 2.74932e-10 Force max component initial, final = 0.0474206 2.13728e-10 Final line search alpha, max atom move = 1 2.13728e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89278 | 0.89278 | 0.89278 | 0.0 | 87.02 Neigh | 0.01182 | 0.01182 | 0.01182 | 0.0 | 1.15 Comm | 0.030318 | 0.030318 | 0.030318 | 0.0 | 2.95 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.06 Other | | 0.09032 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51590 ave 51590 max 51590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51590 Ave neighs/atom = 444.741 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 : 1632909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632909 -127.27946 -127.27946 -29.940992 10.992449 -2.9085004 -97.906924 -127.27946 0 1633000 -127.27968 -127.27968 -0.57687044 -0.52476002 -0.94342357 -0.26242772 -127.27968 0 1633100 -127.27968 -127.27968 -0.017899748 -0.0014399625 -0.038716743 -0.013542537 -127.27968 0 1633200 -127.27968 -127.27968 -0.001379919 -0.010209998 0.0059193137 0.00015092693 -127.27968 0 1633300 -127.27968 -127.27968 -0.037392342 -0.085111461 -0.045120875 0.018055312 -127.27968 0 1633400 -127.27968 -127.27968 -1.3021994e-05 -5.6135472e-05 -0.00046367396 0.00048074344 -127.27968 0 1633500 -127.27968 -127.27968 -5.4756847e-07 2.5165093e-07 -4.0742215e-07 -1.4869342e-06 -127.27968 0 1633600 -127.27968 -127.27968 -3.644706e-07 -4.6836837e-07 -7.2430776e-07 9.9264323e-08 -127.27968 0 1633700 -127.27968 -127.27968 1.1923062e-09 3.1700534e-09 2.3229068e-10 1.7457441e-10 -127.27968 0 1633721 -127.27968 -127.27968 -5.6619912e-10 -9.142106e-10 2.561698e-09 -3.3460848e-09 -127.27968 0 Loop time of 1.22229 on 1 procs for 812 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 = -127.279459807 -127.279679418 -127.279679418 Force two-norm initial, final = 0.208226 9.53671e-12 Force max component initial, final = 0.202104 6.90713e-12 Final line search alpha, max atom move = 1 6.90713e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99897 | 0.99897 | 0.99897 | 0.0 | 81.73 Neigh | 0.064942 | 0.064942 | 0.064942 | 0.0 | 5.31 Comm | 0.042937 | 0.042937 | 0.042937 | 0.0 | 3.51 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.07 Other | | 0.1144 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51550 ave 51550 max 51550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51550 Ave neighs/atom = 444.397 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633721 -127.30032 -127.30032 -53.713866 19.041137 -6.4405178 -173.74222 -127.30032 0 1633800 -127.30101 -127.30101 -3.8237596 -6.1444855 -3.3267344 -2.000059 -127.30101 0 1633900 -127.30102 -127.30102 -0.067037554 -0.97812494 -0.43796148 1.2149738 -127.30102 0 1634000 -127.30102 -127.30102 -0.20712985 -0.59169685 -0.056262932 0.026570242 -127.30102 0 1634100 -127.30102 -127.30102 -0.088337807 -0.15107412 -0.18026098 0.066321674 -127.30102 0 1634200 -127.30102 -127.30102 0.045777234 -0.059180939 -0.13074613 0.32725877 -127.30102 0 1634300 -127.30102 -127.30102 0.02483484 -0.051460225 0.037048638 0.088916108 -127.30102 0 1634400 -127.30102 -127.30102 0.061522023 0.089557717 0.057362146 0.037646206 -127.30102 0 1634465 -127.30102 -127.30102 0.0016326281 0.002795982 0.0010921201 0.0010097823 -127.30102 0 Loop time of 1.24056 on 1 procs for 744 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 = -127.300320639 -127.301022079 -127.301022079 Force two-norm initial, final = 0.369422 8.80066e-06 Force max component initial, final = 0.358614 5.77007e-06 Final line search alpha, max atom move = 1 5.77007e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99414 | 0.99414 | 0.99414 | 0.0 | 80.14 Neigh | 0.086138 | 0.086138 | 0.086138 | 0.0 | 6.94 Comm | 0.042477 | 0.042477 | 0.042477 | 0.0 | 3.42 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.1169 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51606 ave 51606 max 51606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51606 Ave neighs/atom = 444.879 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 : 1634465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634465 -127.33057 -127.33057 -78.634216 21.768563 -10.163225 -247.50799 -127.33057 0 1634500 -127.33191 -127.33191 -7.7137307 -18.299144 -4.354026 -0.48802202 -127.33191 0 1634600 -127.33202 -127.33202 3.305757 3.9110628 2.9969064 3.0093019 -127.33202 0 1634700 -127.33202 -127.33202 -0.21728011 0.42895562 -0.23820237 -0.84259357 -127.33202 0 1634800 -127.33202 -127.33202 -0.65843053 -0.76115597 -0.72532678 -0.48880885 -127.33202 0 1634900 -127.33203 -127.33203 0.30505702 0.19078012 0.63113122 0.093259711 -127.33203 0 1635000 -127.33203 -127.33203 0.083916779 0.1003046 0.13726393 0.01418181 -127.33203 0 1635100 -127.33203 -127.33203 0.10735279 -0.03388062 0.20386536 0.15207363 -127.33203 0 1635200 -127.33203 -127.33203 -0.077837341 -0.11574025 -0.065476039 -0.052295738 -127.33203 0 1635300 -127.33203 -127.33203 -2.1836593e-05 2.6594704e-05 -5.8096284e-05 -3.40082e-05 -127.33203 0 1635400 -127.33203 -127.33203 -1.3084242e-06 -1.849953e-06 -2.4115488e-06 3.3622911e-07 -127.33203 0 1635458 -127.33203 -127.33203 -1.1798211e-06 -1.4565167e-06 -1.3741133e-06 -7.0883346e-07 -127.33203 0 Loop time of 1.76166 on 1 procs for 993 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 = -127.330572335 -127.332025553 -127.332025553 Force two-norm initial, final = 0.525303 4.38791e-09 Force max component initial, final = 0.510791 3.00511e-09 Final line search alpha, max atom move = 1 3.00511e-09 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4153 | 1.4153 | 1.4153 | 0.0 | 80.34 Neigh | 0.11069 | 0.11069 | 0.11069 | 0.0 | 6.28 Comm | 0.067703 | 0.067703 | 0.067703 | 0.0 | 3.84 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.06 Other | | 0.1667 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51670 ave 51670 max 51670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51670 Ave neighs/atom = 445.431 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635458 -127.37051 -127.37051 -101.21225 27.932387 -12.837639 -318.73149 -127.37051 0 1635500 -127.37282 -127.37282 -15.387288 8.5980475 -31.130904 -23.629007 -127.37282 0 1635600 -127.37297 -127.37297 -0.69219761 -1.3417981 -1.8022792 1.0674845 -127.37297 0 1635700 -127.37297 -127.37297 1.1156532 0.25922613 1.9475994 1.140134 -127.37297 0 1635800 -127.37297 -127.37297 -0.14711971 -0.015239644 -0.22518702 -0.20093247 -127.37297 0 1635900 -127.37297 -127.37297 -0.033271263 0.0028151936 -0.029878877 -0.072750105 -127.37297 0 1636000 -127.37297 -127.37297 -0.0027399306 -0.0015493165 -0.0047482037 -0.0019222715 -127.37297 0 1636100 -127.37297 -127.37297 -0.0012865185 -0.00068146166 -0.0017858766 -0.0013922174 -127.37297 0 1636200 -127.37297 -127.37297 1.4320661e-06 9.5071404e-05 -9.340356e-05 2.6283537e-06 -127.37297 0 1636300 -127.37297 -127.37297 -5.404468e-09 7.3423824e-09 5.1671223e-09 -2.8722909e-08 -127.37297 0 1636341 -127.37297 -127.37297 -2.0376835e-09 -4.1389158e-09 -3.7082946e-09 1.7341597e-09 -127.37297 0 Loop time of 1.63781 on 1 procs for 883 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 = -127.370508866 -127.372970896 -127.372970896 Force two-norm initial, final = 0.676452 1.41925e-11 Force max component initial, final = 0.657625 8.53685e-12 Final line search alpha, max atom move = 1 8.53685e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2944 | 1.2944 | 1.2944 | 0.0 | 79.03 Neigh | 0.11354 | 0.11354 | 0.11354 | 0.0 | 6.93 Comm | 0.05511 | 0.05511 | 0.05511 | 0.0 | 3.36 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.06 Other | | 0.1736 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51670 ave 51670 max 51670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51670 Ave neighs/atom = 445.431 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636341 -127.42037 -127.42037 -124.23308 30.949846 -16.609964 -387.03913 -127.42037 0 1636400 -127.42391 -127.42391 -28.588153 -22.217261 -31.038951 -32.508248 -127.42391 0 1636500 -127.42408 -127.42408 1.2886795 -2.1909789 4.0084759 2.0485415 -127.42408 0 1636600 -127.42408 -127.42408 0.18569479 -0.12308839 -0.81794664 1.4981194 -127.42408 0 1636700 -127.42408 -127.42408 0.010367177 0.0085026034 0.0047234883 0.017875438 -127.42408 0 1636800 -127.42408 -127.42408 -0.012801656 -0.0091910337 -0.023172476 -0.0060414577 -127.42408 0 1636900 -127.42408 -127.42408 0.00017560726 0.00016983401 0.00049330344 -0.00013631566 -127.42408 0 1637000 -127.42408 -127.42408 -3.8407393e-07 -1.129864e-06 -1.7003982e-06 1.6780405e-06 -127.42408 0 1637100 -127.42408 -127.42408 1.9218788e-07 2.8360812e-06 -1.4147543e-06 -8.447633e-07 -127.42408 0 1637172 -127.42408 -127.42408 -4.982762e-09 -9.6251474e-09 -8.0628028e-09 2.7396642e-09 -127.42408 0 Loop time of 1.65506 on 1 procs for 831 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 = -127.420371007 -127.424082376 -127.424082376 Force two-norm initial, final = 0.821052 3.05244e-11 Force max component initial, final = 0.798325 1.98452e-11 Final line search alpha, max atom move = 1 1.98452e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2579 | 1.2579 | 1.2579 | 0.0 | 76.00 Neigh | 0.15018 | 0.15018 | 0.15018 | 0.0 | 9.07 Comm | 0.053263 | 0.053263 | 0.053263 | 0.0 | 3.22 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.05 Other | | 0.1926 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 144 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637172 -127.48026 -127.48026 -148.7146 29.493908 -21.892859 -453.74485 -127.48026 0 1637200 -127.4849 -127.4849 -30.462944 -32.351691 14.289167 -73.32631 -127.4849 0 1637300 -127.48539 -127.48539 -2.5761137 3.6676594 -4.6003357 -6.7956647 -127.48539 0 1637400 -127.48543 -127.48543 0.45586005 0.64580263 0.32569954 0.39607796 -127.48543 0 1637500 -127.48543 -127.48543 -0.10803561 -0.12567936 -0.13372373 -0.064703731 -127.48543 0 1637600 -127.48543 -127.48543 0.00025400562 0.00084543569 -0.00042548074 0.00034206191 -127.48543 0 1637700 -127.48543 -127.48543 -1.8201927e-05 -3.4881929e-05 -4.917859e-06 -1.4805992e-05 -127.48543 0 1637800 -127.48543 -127.48543 -9.7130216e-07 1.2235751e-06 -7.6498398e-06 3.5123582e-06 -127.48543 0 1637900 -127.48543 -127.48543 5.0242729e-10 1.8435881e-09 2.2727688e-09 -2.6090751e-09 -127.48543 0 1637951 -127.48543 -127.48543 -4.1629841e-09 -3.8143474e-09 2.0202063e-09 -1.0694811e-08 -127.48543 0 Loop time of 1.42623 on 1 procs for 779 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 = -127.480263051 -127.485432487 -127.485432487 Force two-norm initial, final = 0.961562 2.44306e-11 Force max component initial, final = 0.935576 2.20518e-11 Final line search alpha, max atom move = 1 2.20518e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.099 | 1.099 | 1.099 | 0.0 | 77.06 Neigh | 0.14625 | 0.14625 | 0.14625 | 0.0 | 10.25 Comm | 0.0471 | 0.0471 | 0.0471 | 0.0 | 3.30 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.06 Other | | 0.1329 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51762 ave 51762 max 51762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51762 Ave neighs/atom = 446.224 Neighbor list builds = 151 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637951 -127.54983 -127.54983 -165.53541 31.610953 -20.195687 -508.02151 -127.54983 0 1638000 -127.55623 -127.55623 -10.74764 12.692168 -39.354998 -5.5800897 -127.55623 0 1638100 -127.55646 -127.55646 4.4604784 -3.0570342 10.132643 6.3058268 -127.55646 0 1638200 -127.55647 -127.55647 0.06419588 -0.25129663 1.0054145 -0.56153025 -127.55647 0 1638300 -127.55648 -127.55648 -0.0029192931 0.02162174 -0.02666389 -0.0037157294 -127.55648 0 1638400 -127.55648 -127.55648 0.00017805204 0.00021757999 0.00079161134 -0.0004750352 -127.55648 0 1638500 -127.55648 -127.55648 -4.7248807e-05 0.00019926951 -0.00014877629 -0.00019223964 -127.55648 0 1638600 -127.55648 -127.55648 -1.4608967e-07 7.9438972e-08 -1.0265953e-06 5.0888737e-07 -127.55648 0 1638700 -127.55648 -127.55648 -2.8356813e-08 2.1775087e-08 1.5519273e-08 -1.223648e-07 -127.55648 0 1638792 -127.55648 -127.55648 7.809886e-10 6.6563586e-10 1.9185618e-09 -2.4123181e-10 -127.55648 0 Loop time of 1.57486 on 1 procs for 841 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 = -127.549832295 -127.55647543 -127.55647543 Force two-norm initial, final = 1.07616 4.73475e-12 Force max component initial, final = 1.04704 3.95252e-12 Final line search alpha, max atom move = 1 3.95252e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2243 | 1.2243 | 1.2243 | 0.0 | 77.74 Neigh | 0.14092 | 0.14092 | 0.14092 | 0.0 | 8.95 Comm | 0.058325 | 0.058325 | 0.058325 | 0.0 | 3.70 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.05 Other | | 0.1503 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51770 ave 51770 max 51770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51770 Ave neighs/atom = 446.293 Neighbor list builds = 145 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638792 -127.6277 -127.6277 -178.66767 26.614175 -18.781101 -543.83609 -127.6277 0 1638800 -127.63299 -127.63299 20.369693 -57.126815 -26.339193 144.57509 -127.63299 0 1638900 -127.6355 -127.6355 3.728824 8.4460835 0.48436717 2.2560213 -127.6355 0 1639000 -127.63555 -127.63555 5.1709956 7.0659853 9.7742405 -1.3272391 -127.63555 0 1639100 -127.63555 -127.63555 0.15360559 0.15625236 0.13608271 0.16848171 -127.63555 0 1639200 -127.63555 -127.63555 -0.04359244 0.14033444 -0.20636591 -0.064745851 -127.63555 0 1639300 -127.63555 -127.63555 -0.0016516924 -0.0015775342 -0.0019383388 -0.0014392042 -127.63555 0 1639400 -127.63555 -127.63555 -0.0016210007 -0.0022693319 -0.0007172154 -0.0018764549 -127.63555 0 1639404 -127.63555 -127.63555 -0.0017934864 -0.0010044877 -0.0035597825 -0.00081618902 -127.63555 0 Loop time of 1.35039 on 1 procs for 612 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 = -127.62769709 -127.635547195 -127.635547195 Force two-norm initial, final = 1.15159 7.90518e-06 Force max component initial, final = 1.12032 7.33008e-06 Final line search alpha, max atom move = 1 7.33008e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0308 | 1.0308 | 1.0308 | 0.0 | 76.33 Neigh | 0.13982 | 0.13982 | 0.13982 | 0.0 | 10.35 Comm | 0.045705 | 0.045705 | 0.045705 | 0.0 | 3.38 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.05 Other | | 0.1333 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 148 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 : 1639404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639404 -127.71047 -127.71047 -186.78364 15.957266 -16.549604 -559.75859 -127.71047 0 1639500 -127.71887 -127.71887 -3.7569827 -3.3372504 -8.4330898 0.49939205 -127.71887 0 1639600 -127.71892 -127.71892 -1.6968646 0.33709846 -2.5124929 -2.9151995 -127.71892 0 1639700 -127.71892 -127.71892 -0.10827912 -0.069312818 -0.17000956 -0.085514981 -127.71892 0 1639800 -127.71892 -127.71892 -0.016197267 -0.033033306 -0.0079580263 -0.0076004694 -127.71892 0 1639900 -127.71892 -127.71892 0.002052492 0.0039748145 0.0025525922 -0.00036993064 -127.71892 0 1640000 -127.71892 -127.71892 -0.0016938144 -0.002218842 -0.0014726707 -0.0013899304 -127.71892 0 1640100 -127.71892 -127.71892 -3.2283046e-05 -4.5447402e-05 -3.4846936e-05 -1.6554799e-05 -127.71892 0 1640200 -127.71892 -127.71892 1.0240426e-09 -2.2006044e-09 2.4325759e-09 2.8401561e-09 -127.71892 0 1640300 -127.71892 -127.71892 1.8687359e-09 1.6511136e-09 4.8266157e-10 3.4724325e-09 -127.71892 0 1640302 -127.71892 -127.71892 2.6621809e-10 6.1294579e-10 1.0003034e-09 -8.1459495e-10 -127.71892 0 Loop time of 1.69705 on 1 procs for 898 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 = -127.710470589 -127.718924235 -127.718924235 Force two-norm initial, final = 1.18435 3.80965e-12 Force max component initial, final = 1.15255 2.05872e-12 Final line search alpha, max atom move = 1 2.05872e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3289 | 1.3289 | 1.3289 | 0.0 | 78.31 Neigh | 0.13484 | 0.13484 | 0.13484 | 0.0 | 7.95 Comm | 0.066327 | 0.066327 | 0.066327 | 0.0 | 3.91 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.06 Other | | 0.1658 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51832 ave 51832 max 51832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51832 Ave neighs/atom = 446.828 Neighbor list builds = 120 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 : 1640302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640302 -127.79235 -127.79235 -182.48109 0.56463195 -11.039853 -536.96805 -127.79235 0 1640400 -127.8 -127.8 -3.9454471 -4.9113323 -2.7515413 -4.1734678 -127.8 0 1640500 -127.80019 -127.80019 6.3130339 -1.5603259 10.342319 10.157108 -127.80019 0 1640600 -127.8002 -127.8002 -0.073349978 -0.65045064 -0.27989952 0.71030023 -127.8002 0 1640700 -127.8002 -127.8002 0.28229341 0.23558717 0.34741405 0.26387901 -127.8002 0 1640800 -127.8002 -127.8002 -0.014720789 -0.035817266 -0.011754932 0.0034098318 -127.8002 0 1640900 -127.8002 -127.8002 -0.0024134454 -5.3503389e-05 -0.0033466521 -0.0038401807 -127.8002 0 1641000 -127.8002 -127.8002 -0.00011063962 0.0001974921 -0.00063418892 0.00010477796 -127.8002 0 1641100 -127.8002 -127.8002 5.2599817e-09 3.229709e-09 5.5307175e-09 7.0195185e-09 -127.8002 0 1641200 -127.8002 -127.8002 4.9305597e-09 4.4897023e-09 1.7071145e-08 -6.7691677e-09 -127.8002 0 1641203 -127.8002 -127.8002 5.6226603e-10 2.90377e-09 9.742079e-12 -1.226714e-09 -127.8002 0 Loop time of 1.76413 on 1 procs for 901 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 = -127.792354789 -127.800196641 -127.800196641 Force two-norm initial, final = 1.13552 8.38655e-12 Force max component initial, final = 1.10507 5.97233e-12 Final line search alpha, max atom move = 1 5.97233e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3452 | 1.3452 | 1.3452 | 0.0 | 76.25 Neigh | 0.16052 | 0.16052 | 0.16052 | 0.0 | 9.10 Comm | 0.065069 | 0.065069 | 0.065069 | 0.0 | 3.69 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.06 Other | | 0.1921 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 Neighbor list builds = 156 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641203 -127.86402 -127.86402 -154.76961 -15.042402 5.6788514 -454.94528 -127.86402 0 1641300 -127.86962 -127.86962 -9.5212828 -13.54626 -3.0558541 -11.961734 -127.86962 0 1641400 -127.86964 -127.86964 0.6796766 1.3768287 1.6218478 -0.95964669 -127.86964 0 1641500 -127.86964 -127.86964 -0.4505677 -0.39516401 -0.093490602 -0.8630485 -127.86964 0 1641600 -127.86964 -127.86964 0.026093037 0.015549452 0.055069432 0.0076602267 -127.86964 0 1641700 -127.86964 -127.86964 0.0046707551 0.0077365841 0.0035347295 0.0027409517 -127.86964 0 1641800 -127.86964 -127.86964 0.00035465605 0.00039680296 0.00020081926 0.00046634595 -127.86964 0 1641841 -127.86964 -127.86964 -0.0006841396 -0.0011902135 -0.00051924111 -0.00034296419 -127.86964 0 Loop time of 1.29834 on 1 procs for 638 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 = -127.864016232 -127.869643294 -127.869643294 Force two-norm initial, final = 0.962676 2.8184e-06 Force max component initial, final = 0.935826 2.44709e-06 Final line search alpha, max atom move = 1 2.44709e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 79.65 Neigh | 0.11082 | 0.11082 | 0.11082 | 0.0 | 8.54 Comm | 0.041205 | 0.041205 | 0.041205 | 0.0 | 3.17 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.05 Other | | 0.1114 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 Neighbor list builds = 119 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 : 1641841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641841 -127.91333 -127.91333 -105.19908 -35.903566 21.826426 -301.52011 -127.91333 0 1641900 -127.91574 -127.91574 3.1316501 3.286416 0.52796448 5.5805699 -127.91574 0 1642000 -127.91579 -127.91579 -1.1392728 -0.34838713 -1.5487351 -1.5206963 -127.91579 0 1642100 -127.9158 -127.9158 0.25075398 -0.29710364 0.18685686 0.86250871 -127.9158 0 1642200 -127.9158 -127.9158 0.0076847904 0.038900644 0.046875619 -0.062721892 -127.9158 0 1642300 -127.9158 -127.9158 -0.018997811 -0.052646671 0.039205938 -0.043552701 -127.9158 0 1642400 -127.9158 -127.9158 -0.0047157951 -0.0028892535 -0.011523785 0.00026565367 -127.9158 0 1642500 -127.9158 -127.9158 -0.0014674016 -0.0006206844 -0.0025912149 -0.0011903055 -127.9158 0 1642600 -127.9158 -127.9158 -6.4432816e-07 -7.4506356e-07 -5.1395797e-07 -6.7396295e-07 -127.9158 0 1642700 -127.9158 -127.9158 3.4067994e-08 4.2227302e-08 2.0173781e-08 3.9802898e-08 -127.9158 0 1642755 -127.9158 -127.9158 -1.3276738e-08 -2.3916165e-08 6.0566486e-10 -1.6519715e-08 -127.9158 0 Loop time of 1.49297 on 1 procs for 914 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 = -127.913334112 -127.915796391 -127.915796391 Force two-norm initial, final = 0.643946 6.04109e-11 Force max component initial, final = 0.619991 4.9163e-11 Final line search alpha, max atom move = 1 4.9163e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1948 | 1.1948 | 1.1948 | 0.0 | 80.03 Neigh | 0.089716 | 0.089716 | 0.089716 | 0.0 | 6.01 Comm | 0.05334 | 0.05334 | 0.05334 | 0.0 | 3.57 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.06 Other | | 0.1539 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51891 ave 51891 max 51891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51891 Ave neighs/atom = 447.336 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 : 1642755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642755 -127.92978 -127.92978 -35.387054 -56.621382 44.626546 -94.166325 -127.92978 0 1642800 -127.93 -127.93 1.1432189 1.2268516 0.84438477 1.3584205 -127.93 0 1642900 -127.93002 -127.93002 0.60150603 0.12645072 0.79703639 0.88103097 -127.93002 0 1643000 -127.93002 -127.93002 0.94925108 0.99811663 0.6588395 1.1907971 -127.93002 0 1643100 -127.93002 -127.93002 0.14006621 0.3311723 0.099848614 -0.010822276 -127.93002 0 1643200 -127.93002 -127.93002 0.02024082 -0.14855057 0.034550739 0.17472229 -127.93002 0 1643300 -127.93002 -127.93002 0.0066159824 -0.023032126 0.072705284 -0.029825211 -127.93002 0 1643334 -127.93002 -127.93002 0.03961613 0.05225291 0.047946761 0.018648719 -127.93002 0 Loop time of 1.02998 on 1 procs for 579 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 = -127.929782912 -127.930017787 -127.930017787 Force two-norm initial, final = 0.248322 0.000156462 Force max component initial, final = 0.193579 0.000107415 Final line search alpha, max atom move = 1 0.000107415 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83837 | 0.83837 | 0.83837 | 0.0 | 81.40 Neigh | 0.050712 | 0.050712 | 0.050712 | 0.0 | 4.92 Comm | 0.035306 | 0.035306 | 0.035306 | 0.0 | 3.43 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.06 Other | | 0.1048 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1643334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643334 -127.91116 -127.91116 40.966714 -74.865419 67.519489 130.24607 -127.91116 0 1643400 -127.9116 -127.9116 5.31703 2.3982713 9.4460652 4.1067536 -127.9116 0 1643500 -127.91161 -127.91161 0.70952575 0.89646123 0.00097809138 1.2311379 -127.91161 0 1643600 -127.91161 -127.91161 0.24355304 0.69119831 0.013127476 0.026333344 -127.91161 0 1643700 -127.91161 -127.91161 -0.0077452478 -0.0063495743 -0.0099018701 -0.006984299 -127.91161 0 1643800 -127.91161 -127.91161 6.0751733e-05 3.9616423e-05 6.9201335e-05 7.3437441e-05 -127.91161 0 1643900 -127.91161 -127.91161 -1.1983705e-06 5.6745561e-07 -2.323557e-06 -1.83901e-06 -127.91161 0 1644000 -127.91161 -127.91161 -3.0458114e-09 -3.4963049e-09 -2.6697996e-09 -2.9713298e-09 -127.91161 0 1644015 -127.91161 -127.91161 2.9240927e-09 2.7994791e-09 1.9647171e-09 4.0080817e-09 -127.91161 0 Loop time of 1.34707 on 1 procs for 681 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 = -127.911159518 -127.911608412 -127.911608412 Force two-norm initial, final = 0.345038 1.32889e-11 Force max component initial, final = 0.267728 8.23851e-12 Final line search alpha, max atom move = 1 8.23851e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 82.49 Neigh | 0.059529 | 0.059529 | 0.059529 | 0.0 | 4.42 Comm | 0.055557 | 0.055557 | 0.055557 | 0.0 | 4.12 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.05 Other | | 0.1199 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51882 ave 51882 max 51882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51882 Ave neighs/atom = 447.259 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 : 1644015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644015 -127.86558 -127.86558 109.1524 -76.759781 83.195496 321.0215 -127.86558 0 1644100 -127.868 -127.868 1.2394772 9.6093014 -6.4447903 0.55392043 -127.868 0 1644200 -127.86803 -127.86803 -0.49055824 -0.59977808 -0.60658365 -0.26531299 -127.86803 0 1644300 -127.86803 -127.86803 -0.010296452 -0.011609757 -0.033982465 0.014702865 -127.86803 0 1644400 -127.86803 -127.86803 0.037321207 0.018753867 0.16293319 -0.069723439 -127.86803 0 1644500 -127.86803 -127.86803 0.0030259361 0.0039263756 -2.0413394e-05 0.0051718462 -127.86803 0 Loop time of 0.947132 on 1 procs for 485 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 = -127.865582106 -127.868029774 -127.868029774 Force two-norm initial, final = 0.718021 2.12624e-05 Force max component initial, final = 0.659935 1.06313e-05 Final line search alpha, max atom move = 1 1.06313e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69006 | 0.69006 | 0.69006 | 0.0 | 72.86 Neigh | 0.13826 | 0.13826 | 0.13826 | 0.0 | 14.60 Comm | 0.040087 | 0.040087 | 0.040087 | 0.0 | 4.23 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.06 Other | | 0.07809 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 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 : 1644500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644500 -127.80611 -127.80611 149.0119 -80.887917 88.04626 439.87736 -127.80611 0 1644600 -127.8104 -127.8104 -2.3818275 -2.2250596 -3.516619 -1.403804 -127.8104 0 1644700 -127.81045 -127.81045 -0.17646555 -0.34292131 -0.23824995 0.051774592 -127.81045 0 1644800 -127.81045 -127.81045 -0.18178089 -0.17309392 -0.23942001 -0.13282873 -127.81045 0 1644900 -127.81045 -127.81045 0.076617692 0.46734893 -0.076302528 -0.16119332 -127.81045 0 1645000 -127.81045 -127.81045 0.0010706707 -0.0039917263 0.0011643586 0.0060393799 -127.81045 0 1645100 -127.81045 -127.81045 -0.0013841837 -0.0026230116 -0.00083835284 -0.0006911866 -127.81045 0 1645200 -127.81045 -127.81045 -0.00054549032 -0.00066122056 0.0022704295 -0.0032456799 -127.81045 0 1645300 -127.81045 -127.81045 -1.9495219e-07 -1.4714907e-07 -2.625429e-08 -4.1145323e-07 -127.81045 0 1645373 -127.81045 -127.81045 -4.9138215e-08 -3.1612645e-08 -4.7024343e-08 -6.8777658e-08 -127.81045 0 Loop time of 1.74926 on 1 procs for 873 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 = -127.806114435 -127.810452348 -127.810452348 Force two-norm initial, final = 0.962081 1.87254e-10 Force max component initial, final = 0.90448 1.41411e-10 Final line search alpha, max atom move = 1 1.41411e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3952 | 1.3952 | 1.3952 | 0.0 | 79.76 Neigh | 0.13061 | 0.13061 | 0.13061 | 0.0 | 7.47 Comm | 0.054227 | 0.054227 | 0.054227 | 0.0 | 3.10 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.05 Other | | 0.168 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 Neighbor list builds = 130 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645373 -127.85579 -127.85579 -111.6072 -21.93342 6.4998574 -319.38804 -127.85579 0 1645400 -127.85822 -127.85822 -41.332243 -21.734897 -44.482308 -57.779525 -127.85822 0 1645500 -127.85847 -127.85847 -0.49337603 -10.485398 9.453404 -0.44813377 -127.85847 0 1645600 -127.85848 -127.85848 -0.50127089 -0.11928608 -1.1889363 -0.19559031 -127.85848 0 1645700 -127.85848 -127.85848 0.088300295 0.23340414 -0.081329476 0.11282622 -127.85848 0 1645800 -127.85848 -127.85848 0.050676288 -0.010118178 0.12632346 0.035823582 -127.85848 0 1645900 -127.85848 -127.85848 0.00078916718 -0.0041375496 0.0072357071 -0.000730656 -127.85848 0 1646000 -127.85848 -127.85848 2.9735793e-05 -0.00018311162 0.00010337534 0.00016894365 -127.85848 0 1646100 -127.85848 -127.85848 1.3468554e-09 1.3174286e-07 -2.4587504e-07 1.1817274e-07 -127.85848 0 1646154 -127.85848 -127.85848 -1.7268384e-09 1.826626e-09 -8.596601e-09 1.58946e-09 -127.85848 0 Loop time of 1.38124 on 1 procs for 781 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 = -127.855794052 -127.858480659 -127.858480659 Force two-norm initial, final = 0.677239 2.35995e-11 Force max component initial, final = 0.656937 1.76765e-11 Final line search alpha, max atom move = 1 1.76765e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 73.83 Neigh | 0.16913 | 0.16913 | 0.16913 | 0.0 | 12.24 Comm | 0.062996 | 0.062996 | 0.062996 | 0.0 | 4.56 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.06 Other | | 0.1284 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51786 ave 51786 max 51786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51786 Ave neighs/atom = 446.431 Neighbor list builds = 130 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646154 -127.79575 -127.79575 150.92321 -86.102545 97.779727 441.09244 -127.79575 0 1646200 -127.79985 -127.79985 -7.2718269 -9.8412696 2.6636801 -14.637891 -127.79985 0 1646300 -127.80015 -127.80015 0.33632157 -0.72081872 1.7108329 0.018950494 -127.80015 0 1646400 -127.80015 -127.80015 0.42122756 0.35996507 0.63397398 0.26974363 -127.80015 0 1646500 -127.80015 -127.80015 0.028532915 -0.20376603 -0.011489341 0.30085412 -127.80015 0 1646600 -127.80015 -127.80015 -0.052167999 -0.059439273 -0.050397738 -0.046666986 -127.80015 0 1646700 -127.80015 -127.80015 -5.7372199e-06 -2.5788165e-05 -2.0421364e-05 2.8997869e-05 -127.80015 0 1646800 -127.80015 -127.80015 -7.4139676e-07 -2.1434571e-06 1.1143867e-06 -1.1951199e-06 -127.80015 0 1646900 -127.80015 -127.80015 9.7003856e-09 1.0017406e-08 9.6684634e-09 9.4152876e-09 -127.80015 0 1646921 -127.80015 -127.80015 -2.7350944e-11 -2.1891186e-09 3.1333263e-10 1.7937332e-09 -127.80015 0 Loop time of 1.37616 on 1 procs for 767 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 = -127.795752048 -127.800153744 -127.800153744 Force two-norm initial, final = 0.970861 1.19999e-11 Force max component initial, final = 0.907024 4.50366e-12 Final line search alpha, max atom move = 1 4.50366e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0394 | 1.0394 | 1.0394 | 0.0 | 75.53 Neigh | 0.13005 | 0.13005 | 0.13005 | 0.0 | 9.45 Comm | 0.043665 | 0.043665 | 0.043665 | 0.0 | 3.17 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.05 Other | | 0.1621 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 Neighbor list builds = 99 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 : 1646921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646921 -127.73815 -127.73815 153.94604 -74.649477 87.359311 449.12829 -127.73815 0 1647000 -127.7424 -127.7424 3.4541026 3.2007495 5.5948001 1.5667581 -127.7424 0 1647100 -127.74253 -127.74253 0.46655161 0.23631093 1.4187465 -0.25540255 -127.74253 0 1647200 -127.74253 -127.74253 0.35754924 0.22625986 0.98079394 -0.13440609 -127.74253 0 1647300 -127.74253 -127.74253 -0.090062088 -0.9087394 0.28242365 0.35612948 -127.74253 0 1647400 -127.74253 -127.74253 0.067414657 0.079002987 0.063451955 0.05978903 -127.74253 0 1647500 -127.74253 -127.74253 -0.00061414606 -0.00061343668 -0.00071987597 -0.00050912551 -127.74253 0 1647600 -127.74253 -127.74253 3.9336357e-06 -6.1863634e-06 -4.5497145e-07 1.8442242e-05 -127.74253 0 1647700 -127.74253 -127.74253 1.7699944e-09 -1.2011993e-08 1.6955627e-08 3.6634914e-10 -127.74253 0 1647794 -127.74253 -127.74253 -1.0843443e-08 -2.6752971e-08 -5.3880228e-10 -5.238556e-09 -127.74253 0 Loop time of 1.27993 on 1 procs for 873 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 = -127.738148648 -127.742533565 -127.742533565 Force two-norm initial, final = 0.978213 5.63764e-11 Force max component initial, final = 0.923846 5.50552e-11 Final line search alpha, max atom move = 1 5.50552e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.022 | 1.022 | 1.022 | 0.0 | 79.85 Neigh | 0.087062 | 0.087062 | 0.087062 | 0.0 | 6.80 Comm | 0.047679 | 0.047679 | 0.047679 | 0.0 | 3.73 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.07 Other | | 0.1221 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51797 ave 51797 max 51797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51797 Ave neighs/atom = 446.526 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 : 1647794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647794 -127.68697 -127.68697 136.81064 -65.995625 74.245551 402.18198 -127.68697 0 1647800 -127.68933 -127.68933 -78.571469 -138.18784 -32.421733 -65.10483 -127.68933 0 1647900 -127.6905 -127.6905 -6.2912295 -16.10913 -1.6454946 -1.119064 -127.6905 0 1648000 -127.69054 -127.69054 -0.29811211 -1.200437 -1.2912489 1.5973496 -127.69054 0 1648100 -127.69054 -127.69054 0.11264135 0.033718422 0.63192823 -0.32772262 -127.69054 0 1648200 -127.69054 -127.69054 0.029150437 0.019165999 0.042839276 0.025446037 -127.69054 0 1648300 -127.69054 -127.69054 0.00011523102 3.6695261e-05 -6.0252075e-05 0.00036924988 -127.69054 0 1648346 -127.69054 -127.69054 1.5649467e-05 -5.6956071e-06 4.2407404e-05 1.0236605e-05 -127.69054 0 Loop time of 1.04776 on 1 procs for 552 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 = -127.686968448 -127.690543279 -127.690543279 Force two-norm initial, final = 0.874741 1.12384e-07 Force max component initial, final = 0.827558 8.72832e-08 Final line search alpha, max atom move = 1 8.72832e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72967 | 0.72967 | 0.72967 | 0.0 | 69.64 Neigh | 0.15426 | 0.15426 | 0.15426 | 0.0 | 14.72 Comm | 0.044967 | 0.044967 | 0.044967 | 0.0 | 4.29 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.05 Other | | 0.1182 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51789 ave 51789 max 51789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51789 Ave neighs/atom = 446.457 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 : 1648346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648346 -127.64435 -127.64435 116.41143 -50.450913 59.9601 339.72511 -127.64435 0 1648400 -127.64677 -127.64677 -27.582257 -55.453724 -17.088434 -10.204613 -127.64677 0 1648500 -127.6469 -127.6469 0.031854191 -1.3694928 0.13464288 1.3304125 -127.6469 0 1648600 -127.6469 -127.6469 0.23400737 -0.72319037 0.76960746 0.65560502 -127.6469 0 1648700 -127.6469 -127.6469 -0.025094069 -0.0068597686 -0.038640797 -0.029781641 -127.6469 0 1648800 -127.6469 -127.6469 -0.023172816 -0.023479438 -0.030693538 -0.015345472 -127.6469 0 1648900 -127.6469 -127.6469 -0.00014436085 -0.0006835702 0.00010898669 0.00014150096 -127.6469 0 1649000 -127.6469 -127.6469 -0.00021299949 -0.00020572988 -0.00016626005 -0.00026700855 -127.6469 0 1649100 -127.6469 -127.6469 -4.6044131e-06 -4.5061308e-06 -2.4740299e-06 -6.8330787e-06 -127.6469 0 1649122 -127.6469 -127.6469 -5.5339763e-09 -5.306954e-09 -6.4942335e-09 -4.8007413e-09 -127.6469 0 Loop time of 1.46117 on 1 procs for 776 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 = -127.644352856 -127.646901603 -127.646901603 Force two-norm initial, final = 0.736164 2.96336e-11 Force max component initial, final = 0.699259 1.33703e-11 Final line search alpha, max atom move = 1 1.33703e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 80.72 Neigh | 0.083439 | 0.083439 | 0.083439 | 0.0 | 5.71 Comm | 0.042819 | 0.042819 | 0.042819 | 0.0 | 2.93 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.05 Other | | 0.1546 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51813 ave 51813 max 51813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51813 Ave neighs/atom = 446.664 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 : 1649122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649122 -127.61144 -127.61144 86.00834 -41.729482 42.75566 256.99884 -127.61144 0 1649200 -127.61293 -127.61293 1.9625669 2.8594647 0.70484153 2.3233946 -127.61293 0 1649300 -127.61297 -127.61297 1.4573088 1.892839 2.05285 0.42623747 -127.61297 0 1649400 -127.61298 -127.61298 -0.0064764915 0.16657235 0.12012538 -0.30612721 -127.61298 0 1649500 -127.61298 -127.61298 -0.017039343 0.10338821 -0.023832537 -0.1306737 -127.61298 0 1649600 -127.61298 -127.61298 -0.02859275 -0.04553772 -0.067265353 0.027024823 -127.61298 0 1649700 -127.61298 -127.61298 0.00482477 0.007827436 0.0028574091 0.0037894649 -127.61298 0 1649800 -127.61298 -127.61298 -0.00081541998 0.0015074067 -0.001285799 -0.0026678676 -127.61298 0 1649900 -127.61298 -127.61298 1.1497113e-07 1.2960559e-07 -5.4290356e-07 7.5821137e-07 -127.61298 0 1650000 -127.61298 -127.61298 -5.8172604e-08 1.9759783e-07 -2.3936271e-07 -1.3275293e-07 -127.61298 0 1650098 -127.61298 -127.61298 5.5400823e-10 1.3266842e-09 -2.1670226e-11 3.570107e-10 -127.61298 0 Loop time of 1.57132 on 1 procs for 976 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 = -127.611435896 -127.612977624 -127.612977624 Force two-norm initial, final = 0.557733 4.32446e-12 Force max component initial, final = 0.529125 2.73215e-12 Final line search alpha, max atom move = 1 2.73215e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2722 | 1.2722 | 1.2722 | 0.0 | 80.97 Neigh | 0.085653 | 0.085653 | 0.085653 | 0.0 | 5.45 Comm | 0.054085 | 0.054085 | 0.054085 | 0.0 | 3.44 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.1582 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 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 : 1650098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650098 -127.5887 -127.5887 58.466871 -30.849966 29.737041 176.51354 -127.5887 0 1650100 -127.58874 -127.58874 0.77362654 16.369295 10.443318 -24.491733 -127.58874 0 1650200 -127.58943 -127.58943 -0.38566033 0.087748728 -1.198118 -0.046611748 -127.58943 0 1650300 -127.58944 -127.58944 0.15847879 0.28067475 -0.27577735 0.47053895 -127.58944 0 1650400 -127.58944 -127.58944 0.03911955 0.15108354 -0.060110931 0.026386038 -127.58944 0 1650500 -127.58944 -127.58944 0.021014871 0.022447746 0.023091875 0.017504992 -127.58944 0 1650600 -127.58944 -127.58944 0.00093889832 0.00070948815 0.0012611391 0.00084606776 -127.58944 0 1650700 -127.58944 -127.58944 0.0001491112 0.00064084177 -3.476661e-05 -0.00015874157 -127.58944 0 1650800 -127.58944 -127.58944 2.3620794e-05 1.200408e-05 1.6687186e-05 4.2171115e-05 -127.58944 0 1650900 -127.58944 -127.58944 -1.0782103e-08 -2.2112102e-08 1.491472e-09 -1.1725677e-08 -127.58944 0 1650992 -127.58944 -127.58944 -3.4316282e-09 -5.4773147e-09 -1.0491227e-08 5.6736571e-09 -127.58944 0 Loop time of 1.72121 on 1 procs for 894 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.588700788 -127.589436603 -127.589436603 Force two-norm initial, final = 0.384044 2.80482e-11 Force max component initial, final = 0.363495 2.16074e-11 Final line search alpha, max atom move = 1 2.16074e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4412 | 1.4412 | 1.4412 | 0.0 | 83.73 Neigh | 0.054631 | 0.054631 | 0.054631 | 0.0 | 3.17 Comm | 0.059274 | 0.059274 | 0.059274 | 0.0 | 3.44 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.06 Other | | 0.1649 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 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 : 1650992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650992 -127.57631 -127.57631 34.087914 -14.419749 16.279497 100.40399 -127.57631 0 1651000 -127.57646 -127.57646 -3.9095152 5.8277351 -8.809412 -8.7468687 -127.57646 0 1651100 -127.57654 -127.57654 0.23377939 1.0092871 0.94978122 -1.2577301 -127.57654 0 1651200 -127.57654 -127.57654 0.20178499 -0.051751178 0.22761679 0.42948936 -127.57654 0 1651300 -127.57654 -127.57654 -0.33717042 -0.2466392 0.22333047 -0.98820253 -127.57654 0 1651400 -127.57654 -127.57654 0.023172335 -0.073951311 -0.16415007 0.30761838 -127.57654 0 1651500 -127.57654 -127.57654 -1.7539345e-05 4.9463408e-05 -4.1041841e-05 -6.1039604e-05 -127.57654 0 1651517 -127.57654 -127.57654 0.00030829403 0.00017068757 0.00088515043 -0.00013095591 -127.57654 0 Loop time of 1.49515 on 1 procs for 525 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 = -127.576313475 -127.576542858 -127.576542858 Force two-norm initial, final = 0.216897 1.89717e-06 Force max component initial, final = 0.206792 1.8232e-06 Final line search alpha, max atom move = 1 1.8232e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1261 | 1.1261 | 1.1261 | 0.0 | 75.32 Neigh | 0.099058 | 0.099058 | 0.099058 | 0.0 | 6.63 Comm | 0.059602 | 0.059602 | 0.059602 | 0.0 | 3.99 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.04 Other | | 0.2097 | | | 14.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 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 : 1651517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651517 -127.57427 -127.57427 6.0104221 -2.7606222 2.8968144 17.895074 -127.57427 0 1651600 -127.57428 -127.57428 -0.33623169 -0.38045499 -0.22589029 -0.40234979 -127.57428 0 1651700 -127.57428 -127.57428 -0.0017797075 -0.036626613 -0.083223545 0.11451104 -127.57428 0 1651800 -127.57428 -127.57428 0.10601717 0.13319311 0.11206634 0.072792079 -127.57428 0 1651900 -127.57428 -127.57428 0.014301288 0.01432151 0.0049530849 0.023629269 -127.57428 0 1652000 -127.57428 -127.57428 -0.00034252375 -0.00029584309 -0.00031103499 -0.00042069318 -127.57428 0 1652070 -127.57428 -127.57428 1.016003e-06 1.1627622e-06 1.0820868e-06 8.0315996e-07 -127.57428 0 Loop time of 1.10169 on 1 procs for 553 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 = -127.574274684 -127.574282249 -127.574282249 Force two-norm initial, final = 0.0387429 4.85643e-09 Force max component initial, final = 0.0368598 2.39507e-09 Final line search alpha, max atom move = 1 2.39507e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92467 | 0.92467 | 0.92467 | 0.0 | 83.93 Neigh | 0.01511 | 0.01511 | 0.01511 | 0.0 | 1.37 Comm | 0.044434 | 0.044434 | 0.044434 | 0.0 | 4.03 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.06 Other | | 0.1167 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51797 ave 51797 max 51797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51797 Ave neighs/atom = 446.526 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 : 1652070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652070 -127.58257 -127.58257 -21.937609 9.0190708 -10.523032 -64.308866 -127.58257 0 1652100 -127.58266 -127.58266 -11.221342 -7.6169923 -9.5243456 -16.522687 -127.58266 0 1652200 -127.58267 -127.58267 -0.22398039 -0.21229368 -0.18661706 -0.27303041 -127.58267 0 1652300 -127.58267 -127.58267 -0.16263922 -0.19528588 -0.14914483 -0.14348696 -127.58267 0 1652400 -127.58267 -127.58267 -0.18148395 -0.13312187 -0.19291906 -0.21841093 -127.58267 0 1652500 -127.58267 -127.58267 -0.0069849329 -0.0072036303 -0.0084351217 -0.0053160468 -127.58267 0 1652600 -127.58267 -127.58267 -0.0073613043 -0.029951625 0.0047181323 0.0031495793 -127.58267 0 1652619 -127.58267 -127.58267 -0.00028953517 0.0023073512 -6.9903204e-05 -0.0031060536 -127.58267 0 Loop time of 1.11172 on 1 procs for 549 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 = -127.58257403 -127.58266686 -127.58266686 Force two-norm initial, final = 0.138678 1.31382e-05 Force max component initial, final = 0.132464 6.39788e-06 Final line search alpha, max atom move = 1 6.39788e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90423 | 0.90423 | 0.90423 | 0.0 | 81.34 Neigh | 0.042322 | 0.042322 | 0.042322 | 0.0 | 3.81 Comm | 0.035825 | 0.035825 | 0.035825 | 0.0 | 3.22 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.1285 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51789 ave 51789 max 51789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51789 Ave neighs/atom = 446.457 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 : 1652619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652619 -127.60122 -127.60122 -43.485364 25.257281 -21.935436 -133.77794 -127.60122 0 1652700 -127.60166 -127.60166 0.56535605 -0.58870789 0.17707802 2.107698 -127.60166 0 1652800 -127.60168 -127.60168 -0.053761826 -0.0951599 -0.015027388 -0.051098191 -127.60168 0 1652900 -127.60168 -127.60168 0.066494227 0.03640115 0.15460413 0.0084774025 -127.60168 0 1653000 -127.60168 -127.60168 0.0056698508 -0.018225176 0.050417606 -0.015182877 -127.60168 0 1653100 -127.60168 -127.60168 0.0017209935 0.0020045543 0.0037141411 -0.00055571499 -127.60168 0 1653200 -127.60168 -127.60168 0.00031778266 0.00032490801 -0.0001014002 0.00072984017 -127.60168 0 1653300 -127.60168 -127.60168 0.00037190259 0.00070031454 0.00036829432 4.7098917e-05 -127.60168 0 1653400 -127.60168 -127.60168 -2.6724909e-05 -2.8022468e-05 -2.1614597e-05 -3.0537662e-05 -127.60168 0 1653488 -127.60168 -127.60168 8.4481069e-10 2.0907343e-08 -1.5532494e-08 -2.8404166e-09 -127.60168 0 Loop time of 1.76975 on 1 procs for 869 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 = -127.601223328 -127.601677888 -127.601677888 Force two-norm initial, final = 0.291575 6.21552e-11 Force max component initial, final = 0.275541 4.30568e-11 Final line search alpha, max atom move = 1 4.30568e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4025 | 1.4025 | 1.4025 | 0.0 | 79.25 Neigh | 0.12882 | 0.12882 | 0.12882 | 0.0 | 7.28 Comm | 0.058617 | 0.058617 | 0.058617 | 0.0 | 3.31 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.05 Other | | 0.1788 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51789 ave 51789 max 51789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51789 Ave neighs/atom = 446.457 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 : 1653488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653488 -127.63009 -127.63009 -71.270179 31.081173 -33.775476 -211.11623 -127.63009 0 1653500 -127.63099 -127.63099 3.161187 9.925702 8.5573794 -8.9995203 -127.63099 0 1653600 -127.63119 -127.63119 -1.6572253 -1.8058332 2.0916833 -5.2575259 -127.63119 0 1653700 -127.63119 -127.63119 0.11370015 -0.35934882 0.62112483 0.07932445 -127.63119 0 1653800 -127.63119 -127.63119 0.071031229 0.066369777 0.40613664 -0.25941273 -127.63119 0 1653900 -127.63119 -127.63119 -0.038134469 0.025417124 -0.13573957 -0.0040809659 -127.63119 0 1654000 -127.63119 -127.63119 -6.2008262e-05 -0.00020637741 0.00016857571 -0.00014822309 -127.63119 0 1654100 -127.63119 -127.63119 -1.622215e-05 0.00015172693 -0.0001566594 -4.3733979e-05 -127.63119 0 1654200 -127.63119 -127.63119 -9.6937617e-09 -3.9880812e-07 4.4295618e-07 -7.3229343e-08 -127.63119 0 1654300 -127.63119 -127.63119 4.399672e-08 8.3169634e-08 -1.6773076e-08 6.5593602e-08 -127.63119 0 1654375 -127.63119 -127.63119 1.3041317e-09 3.0291999e-09 9.2834179e-10 -4.5146672e-11 -127.63119 0 Loop time of 1.56008 on 1 procs for 887 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 = -127.630093028 -127.631194212 -127.631194212 Force two-norm initial, final = 0.456303 7.53426e-12 Force max component initial, final = 0.434784 6.23717e-12 Final line search alpha, max atom move = 1 6.23717e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2469 | 1.2469 | 1.2469 | 0.0 | 79.93 Neigh | 0.1043 | 0.1043 | 0.1043 | 0.0 | 6.69 Comm | 0.055466 | 0.055466 | 0.055466 | 0.0 | 3.56 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.06 Other | | 0.1522 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 Neighbor list builds = 102 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654375 -127.66883 -127.66883 -93.569752 43.599845 -45.558466 -278.75063 -127.66883 0 1654400 -127.67056 -127.67056 7.8069562 9.1198558 9.0103288 5.2906841 -127.67056 0 1654500 -127.67078 -127.67078 0.1616323 0.0022170067 0.091678811 0.39100109 -127.67078 0 1654600 -127.67078 -127.67078 -0.32293678 -0.59363385 -0.15588871 -0.21928778 -127.67078 0 1654700 -127.67078 -127.67078 -0.2731967 -0.17598136 -0.38879193 -0.25481682 -127.67078 0 1654800 -127.67078 -127.67078 -0.13567863 -0.19307373 0.0017419177 -0.21570408 -127.67078 0 1654900 -127.67078 -127.67078 -0.0012346898 -0.0039453143 -0.002331432 0.0025726768 -127.67078 0 1655000 -127.67078 -127.67078 -9.7119359e-05 -0.00012161639 -0.00035541182 0.00018567013 -127.67078 0 1655100 -127.67078 -127.67078 9.3455085e-07 -1.4464609e-06 3.3192594e-06 9.3085405e-07 -127.67078 0 1655162 -127.67078 -127.67078 -4.8839048e-09 -4.270375e-09 -4.7325716e-09 -5.6487678e-09 -127.67078 0 Loop time of 1.46551 on 1 procs for 787 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 = -127.668833772 -127.670780472 -127.670780472 Force two-norm initial, final = 0.603457 2.36866e-11 Force max component initial, final = 0.573969 1.16315e-11 Final line search alpha, max atom move = 1 1.16315e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1243 | 1.1243 | 1.1243 | 0.0 | 76.72 Neigh | 0.15076 | 0.15076 | 0.15076 | 0.0 | 10.29 Comm | 0.052243 | 0.052243 | 0.052243 | 0.0 | 3.56 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.06 Other | | 0.1372 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 136 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655162 -127.71654 -127.71654 -114.66673 51.970357 -59.635196 -336.33537 -127.71654 0 1655200 -127.71922 -127.71922 -32.086359 -46.872046 -16.998295 -32.388737 -127.71922 0 1655300 -127.71943 -127.71943 -1.8800127 0.74943447 -1.7729491 -4.6165233 -127.71943 0 1655400 -127.71943 -127.71943 -0.31431296 0.60240953 -0.069348867 -1.4759995 -127.71943 0 1655500 -127.71944 -127.71944 0.45486154 0.84002687 0.06056995 0.46398781 -127.71944 0 1655600 -127.71944 -127.71944 -0.1823087 -0.29598845 0.34188724 -0.5928249 -127.71944 0 1655700 -127.71944 -127.71944 0.11376563 0.1673312 0.091882882 0.082082803 -127.71944 0 1655800 -127.71944 -127.71944 0.00025092679 0.024931927 0.040870297 -0.065049443 -127.71944 0 1655900 -127.71944 -127.71944 -0.0012670316 -0.02043953 -0.011681495 0.02831993 -127.71944 0 1656000 -127.71944 -127.71944 -0.0010663516 0.024235065 -0.00095625208 -0.026477868 -127.71944 0 1656100 -127.71944 -127.71944 -5.1763971e-05 6.9631744e-06 -0.00020323776 4.0982676e-05 -127.71944 0 1656200 -127.71944 -127.71944 -9.206961e-05 -3.2178246e-05 0.00060881352 -0.0008528441 -127.71944 0 1656298 -127.71944 -127.71944 -1.0567278e-09 -8.2533331e-10 -5.525874e-10 -1.7922627e-09 -127.71944 0 Loop time of 2.10508 on 1 procs for 1136 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 = -127.71654482 -127.719435877 -127.719435877 Force two-norm initial, final = 0.729498 5.58955e-12 Force max component initial, final = 0.692372 3.68962e-12 Final line search alpha, max atom move = 1 3.68962e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6648 | 1.6648 | 1.6648 | 0.0 | 79.08 Neigh | 0.12493 | 0.12493 | 0.12493 | 0.0 | 5.93 Comm | 0.068729 | 0.068729 | 0.068729 | 0.0 | 3.26 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.06 Other | | 0.2452 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51882 ave 51882 max 51882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51882 Ave neighs/atom = 447.259 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 : 1656298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656298 -127.7714 -127.7714 -129.94392 61.158795 -71.764572 -379.22598 -127.7714 0 1656300 -127.7716 -127.7716 -44.111784 -66.681397 -58.586837 -7.0671187 -127.7716 0 1656400 -127.7751 -127.7751 -2.3649579 7.2083797 -6.1379992 -8.1652542 -127.7751 0 1656500 -127.77514 -127.77514 0.67649368 0.8804606 0.39922411 0.74979633 -127.77514 0 1656600 -127.77514 -127.77514 -0.19436381 -0.18408975 0.066639199 -0.46564087 -127.77514 0 1656700 -127.77514 -127.77514 -0.15937291 -0.45039283 -0.13907874 0.11135284 -127.77514 0 1656800 -127.77514 -127.77514 -0.025436558 0.057262999 0.087167596 -0.22074027 -127.77514 0 1656900 -127.77514 -127.77514 0.07679383 0.09937242 0.099666865 0.031342207 -127.77514 0 1657000 -127.77514 -127.77514 -0.042329729 -0.03940645 -0.024018529 -0.063564207 -127.77514 0 1657100 -127.77514 -127.77514 0.0064939723 0.013500677 0.017878668 -0.011897428 -127.77514 0 1657200 -127.77514 -127.77514 0.00028280229 0.00049058765 0.00013405987 0.00022375934 -127.77514 0 1657227 -127.77514 -127.77514 -1.097904e-05 -1.1226857e-05 -1.0672654e-05 -1.103761e-05 -127.77514 0 Loop time of 2.1703 on 1 procs for 929 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 = -127.771400843 -127.775140793 -127.775140793 Force two-norm initial, final = 0.824835 5.54526e-08 Force max component initial, final = 0.780437 2.30946e-08 Final line search alpha, max atom move = 1 2.30946e-08 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.719 | 1.719 | 1.719 | 0.0 | 79.20 Neigh | 0.2176 | 0.2176 | 0.2176 | 0.0 | 10.03 Comm | 0.062965 | 0.062965 | 0.062965 | 0.0 | 2.90 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.04 Other | | 0.1695 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657227 -127.83003 -127.83003 -133.54039 72.085454 -80.258759 -392.44788 -127.83003 0 1657300 -127.83403 -127.83403 -1.8677737 27.628335 -32.183865 -1.0477908 -127.83403 0 1657400 -127.83414 -127.83414 0.17893882 0.012626752 0.31150193 0.21268778 -127.83414 0 1657500 -127.83414 -127.83414 -0.19584669 -0.11250847 -0.27216704 -0.20286457 -127.83414 0 1657600 -127.83414 -127.83414 0.069011138 0.06573653 0.056408451 0.084888431 -127.83414 0 1657700 -127.83414 -127.83414 3.2128664e-05 5.2907931e-06 -2.5763621e-05 0.00011685882 -127.83414 0 1657800 -127.83414 -127.83414 1.4356155e-06 1.3873308e-06 1.1856643e-06 1.7338514e-06 -127.83414 0 1657900 -127.83414 -127.83414 -4.2748157e-07 -1.9645222e-07 -5.7554977e-07 -5.1044273e-07 -127.83414 0 1657941 -127.83414 -127.83414 3.1337589e-08 4.9647527e-08 -1.030156e-08 5.4666798e-08 -127.83414 0 Loop time of 1.63606 on 1 procs for 714 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.830034973 -127.834138304 -127.834138304 Force two-norm initial, final = 0.859143 1.55856e-10 Force max component initial, final = 0.807379 1.12472e-10 Final line search alpha, max atom move = 1 1.12472e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3283 | 1.3283 | 1.3283 | 0.0 | 81.19 Neigh | 0.093644 | 0.093644 | 0.093644 | 0.0 | 5.72 Comm | 0.04171 | 0.04171 | 0.04171 | 0.0 | 2.55 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.04 Other | | 0.1715 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 1657941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657941 -127.88613 -127.88613 -125.42107 78.338886 -87.475625 -367.12648 -127.88613 0 1658000 -127.88966 -127.88966 -5.9287598 -12.454291 -13.549245 8.217257 -127.88966 0 1658100 -127.88977 -127.88977 19.400953 19.018647 13.43392 25.750291 -127.88977 0 1658200 -127.88978 -127.88978 -0.31537653 -0.24736396 -0.60943181 -0.089333808 -127.88978 0 1658300 -127.88978 -127.88978 -0.15328297 -0.10227492 -0.17658344 -0.18099054 -127.88978 0 1658400 -127.88978 -127.88978 -0.017398609 -0.02472116 0.031617654 -0.059092321 -127.88978 0 1658500 -127.88978 -127.88978 -0.00063692863 0.0035351526 -0.0089185293 0.0034725908 -127.88978 0 1658600 -127.88978 -127.88978 -8.6358295e-06 -9.663502e-06 -1.1742196e-05 -4.5017908e-06 -127.88978 0 1658700 -127.88978 -127.88978 -1.1217707e-07 -9.0095128e-08 -1.3671308e-07 -1.0972301e-07 -127.88978 0 1658800 -127.88978 -127.88978 -6.805033e-09 -2.6139174e-09 -2.4935597e-09 -1.5307622e-08 -127.88978 0 1658856 -127.88978 -127.88978 -3.5109686e-09 -8.4666741e-09 -3.461521e-09 1.3952894e-09 -127.88978 0 Loop time of 1.96116 on 1 procs for 915 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 = -127.886133129 -127.889777553 -127.889777553 Force two-norm initial, final = 0.813285 2.08182e-11 Force max component initial, final = 0.755034 1.74043e-11 Final line search alpha, max atom move = 1 1.74043e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5446 | 1.5446 | 1.5446 | 0.0 | 78.76 Neigh | 0.14062 | 0.14062 | 0.14062 | 0.0 | 7.17 Comm | 0.066582 | 0.066582 | 0.066582 | 0.0 | 3.40 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.05 Other | | 0.2082 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51935 ave 51935 max 51935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51935 Ave neighs/atom = 447.716 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658856 -127.93031 -127.93031 -96.846499 82.070024 -88.84255 -283.76697 -127.93031 0 1658900 -127.93236 -127.93236 3.8838822 8.3153002 5.2805309 -1.9441846 -127.93236 0 1659000 -127.93249 -127.93249 -0.22048117 -1.7342707 3.7106286 -2.6378014 -127.93249 0 1659100 -127.9325 -127.9325 0.089706656 -0.28655685 -0.079388189 0.63506501 -127.9325 0 1659200 -127.9325 -127.9325 0.1882792 -0.24958993 0.24837087 0.56605667 -127.9325 0 1659300 -127.9325 -127.9325 -0.0059413414 -0.013387482 -0.0083674807 0.0039309386 -127.9325 0 1659400 -127.9325 -127.9325 -0.00031076004 -0.0011231413 0.00098164609 -0.00079078486 -127.9325 0 1659500 -127.9325 -127.9325 0.00026745562 0.00041761749 0.00028813709 9.6612279e-05 -127.9325 0 1659600 -127.9325 -127.9325 -2.1443318e-06 -2.2993161e-05 2.9374666e-05 -1.2814501e-05 -127.9325 0 1659700 -127.9325 -127.9325 2.608629e-09 2.2686918e-09 6.0338539e-10 4.9538097e-09 -127.9325 0 1659738 -127.9325 -127.9325 3.6585625e-09 -3.300126e-09 9.993736e-09 4.2820774e-09 -127.9325 0 Loop time of 1.66364 on 1 procs for 882 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 = -127.930313708 -127.932497367 -127.932497367 Force two-norm initial, final = 0.649853 2.34591e-11 Force max component initial, final = 0.583418 2.05448e-11 Final line search alpha, max atom move = 1 2.05448e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2239 | 1.2239 | 1.2239 | 0.0 | 73.56 Neigh | 0.20631 | 0.20631 | 0.20631 | 0.0 | 12.40 Comm | 0.067132 | 0.067132 | 0.067132 | 0.0 | 4.04 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.06 Other | | 0.1652 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52021 ave 52021 max 52021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52021 Ave neighs/atom = 448.457 Neighbor list builds = 140 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 : 1659738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659738 -127.95063 -127.95063 -41.893115 83.895647 -81.209417 -128.36558 -127.95063 0 1659800 -127.95107 -127.95107 -0.70242428 -0.75298361 -1.1061616 -0.2481276 -127.95107 0 1659900 -127.95109 -127.95109 0.037632061 0.29060443 -0.045665071 -0.13204318 -127.95109 0 1660000 -127.95109 -127.95109 -0.045887427 -9.7760547e-05 -0.019732825 -0.1178317 -127.95109 0 1660100 -127.95109 -127.95109 0.0018646525 -0.00052563862 -0.00044812756 0.0065677236 -127.95109 0 1660200 -127.95109 -127.95109 0.00039964629 -0.005503447 0.0058904467 0.0008119392 -127.95109 0 1660300 -127.95109 -127.95109 2.2551013e-05 -4.4812196e-05 4.2177482e-05 7.0287753e-05 -127.95109 0 1660400 -127.95109 -127.95109 4.6003525e-07 3.8088506e-07 5.9396945e-07 4.0525125e-07 -127.95109 0 1660500 -127.95109 -127.95109 2.2217809e-08 2.9469895e-08 2.2779696e-07 -1.9061343e-07 -127.95109 0 1660588 -127.95109 -127.95109 4.5722124e-11 2.1090922e-09 -2.5390856e-09 5.671598e-10 -127.95109 0 Loop time of 1.52653 on 1 procs for 850 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 = -127.950628845 -127.95108866 -127.95108866 Force two-norm initial, final = 0.362495 8.86747e-12 Force max component initial, final = 0.263857 5.2193e-12 Final line search alpha, max atom move = 1 5.2193e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 76.75 Neigh | 0.11126 | 0.11126 | 0.11126 | 0.0 | 7.29 Comm | 0.0758 | 0.0758 | 0.0758 | 0.0 | 4.97 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.06 Other | | 0.1668 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52005 ave 52005 max 52005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52005 Ave neighs/atom = 448.319 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 : 1660588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660588 -127.93704 -127.93704 33.861417 77.288525 -66.33977 90.635497 -127.93704 0 1660600 -127.93722 -127.93722 -3.5397637 -6.6038147 -1.4106739 -2.6048024 -127.93722 0 1660700 -127.93726 -127.93726 -0.33641755 -0.031617222 -0.53538109 -0.44225434 -127.93726 0 1660800 -127.93726 -127.93726 0.04883055 0.13078962 0.060633989 -0.044931964 -127.93726 0 1660900 -127.93726 -127.93726 0.008266162 0.0095430057 0.0023327105 0.01292277 -127.93726 0 1661000 -127.93726 -127.93726 -0.0021932366 -0.00043546716 -0.0011281551 -0.0050160876 -127.93726 0 1661040 -127.93726 -127.93726 0.0017641431 0.0024653625 0.0014560571 0.0013710098 -127.93726 0 Loop time of 1.42543 on 1 procs for 452 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 = -127.937044006 -127.937263172 -127.937263172 Force two-norm initial, final = 0.283957 6.84639e-06 Force max component initial, final = 0.186285 5.06702e-06 Final line search alpha, max atom move = 1 5.06702e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1094 | 1.1094 | 1.1094 | 0.0 | 77.83 Neigh | 0.11489 | 0.11489 | 0.11489 | 0.0 | 8.06 Comm | 0.06066 | 0.06066 | 0.06066 | 0.0 | 4.26 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.04 Other | | 0.1399 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 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 : 1661040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661040 -127.88803 -127.88803 119.99556 65.049983 -41.060535 335.99723 -127.88803 0 1661100 -127.89058 -127.89058 -1.2208404 -3.0323662 2.1600821 -2.790237 -127.89058 0 1661200 -127.89069 -127.89069 0.30306918 0.083255569 0.47541732 0.35053465 -127.89069 0 1661300 -127.89069 -127.89069 -0.26274341 -0.15081189 -0.94126962 0.30385127 -127.89069 0 1661400 -127.89069 -127.89069 -0.031769769 -0.079780452 -0.069682745 0.05415389 -127.89069 0 1661500 -127.89069 -127.89069 -1.1747455e-05 -9.3741475e-05 -5.5853823e-05 0.00011435293 -127.89069 0 1661600 -127.89069 -127.89069 -5.8414267e-08 -4.3942007e-07 -2.6517235e-07 5.2934962e-07 -127.89069 0 1661619 -127.89069 -127.89069 2.0573014e-07 6.0832897e-08 3.3078363e-07 2.2557389e-07 -127.89069 0 Loop time of 1.07777 on 1 procs for 579 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 = -127.888030956 -127.890686304 -127.890686304 Force two-norm initial, final = 0.728188 1.64762e-09 Force max component initial, final = 0.690632 6.80121e-10 Final line search alpha, max atom move = 1 6.80121e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85335 | 0.85335 | 0.85335 | 0.0 | 79.18 Neigh | 0.086751 | 0.086751 | 0.086751 | 0.0 | 8.05 Comm | 0.03774 | 0.03774 | 0.03774 | 0.0 | 3.50 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.06 Other | | 0.09916 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1661619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661619 -127.81277 -127.81277 187.26528 41.092291 -18.852993 539.55655 -127.81277 0 1661700 -127.81921 -127.81921 4.1736583 1.3205014 7.0772867 4.1231868 -127.81921 0 1661800 -127.81931 -127.81931 2.9847157 4.0333907 1.7450948 3.1756615 -127.81931 0 1661900 -127.81931 -127.81931 -0.0028247795 -0.067115148 -0.12266624 0.18130705 -127.81931 0 1662000 -127.81931 -127.81931 0.047805133 0.063437212 0.034520116 0.045458071 -127.81931 0 1662100 -127.81931 -127.81931 0.018221939 0.012534061 0.025293872 0.016837885 -127.81931 0 1662200 -127.81931 -127.81931 1.7836546e-05 0.00011205735 -7.047191e-05 1.1924202e-05 -127.81931 0 1662300 -127.81931 -127.81931 1.1545042e-08 1.0248918e-07 -1.2657464e-07 5.8720578e-08 -127.81931 0 1662400 -127.81931 -127.81931 -6.6261763e-10 -3.1413899e-09 6.5924552e-09 -5.4389182e-09 -127.81931 0 1662456 -127.81931 -127.81931 -1.5877644e-11 -1.0546912e-09 1.1967448e-09 -1.8968654e-10 -127.81931 0 Loop time of 2.24948 on 1 procs for 837 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 = -127.81277497 -127.819308342 -127.819308342 Force two-norm initial, final = 1.14538 3.47342e-12 Force max component initial, final = 1.10932 2.46146e-12 Final line search alpha, max atom move = 1 2.46146e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6926 | 1.6926 | 1.6926 | 0.0 | 75.24 Neigh | 0.20699 | 0.20699 | 0.20699 | 0.0 | 9.20 Comm | 0.10799 | 0.10799 | 0.10799 | 0.0 | 4.80 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.04 Other | | 0.2408 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 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 : 1662456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662456 -127.72522 -127.72522 225.51613 12.275608 -0.97731853 665.25009 -127.72522 0 1662500 -127.73425 -127.73425 0.30912754 -41.986499 -18.573667 61.487548 -127.73425 0 1662600 -127.73465 -127.73465 -4.066551 -3.4719215 -6.9753303 -1.7524012 -127.73465 0 1662700 -127.73475 -127.73475 1.0740921 0.80476515 1.2158169 1.2016943 -127.73475 0 1662800 -127.73475 -127.73475 -0.0013002591 -0.0079848086 0.0057436227 -0.0016595914 -127.73475 0 1662894 -127.73475 -127.73475 0.00054468891 0.00023593339 0.00086558692 0.00053254641 -127.73475 0 Loop time of 0.733273 on 1 procs for 438 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 = -127.725219201 -127.73474903 -127.73474903 Force two-norm initial, final = 1.40762 2.3473e-06 Force max component initial, final = 1.36828 1.78113e-06 Final line search alpha, max atom move = 1 1.78113e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50646 | 0.50646 | 0.50646 | 0.0 | 69.07 Neigh | 0.13827 | 0.13827 | 0.13827 | 0.0 | 18.86 Comm | 0.02915 | 0.02915 | 0.02915 | 0.0 | 3.98 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.05 Other | | 0.05891 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 146 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 : 1662894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662894 -127.6367 -127.6367 238.5012 -9.443575 11.080326 713.86686 -127.6367 0 1662900 -127.64379 -127.64379 -108.80646 -135.54549 -113.73249 -77.14139 -127.64379 0 1663000 -127.64721 -127.64721 -4.2058634 0.8270008 -6.3483208 -7.0962701 -127.64721 0 1663100 -127.6473 -127.6473 -0.45292942 -1.0688047 -1.503474 1.2134904 -127.6473 0 1663200 -127.64731 -127.64731 -0.56616363 -1.092992 -0.014293911 -0.59120499 -127.64731 0 1663300 -127.64731 -127.64731 -0.072326252 -0.24260747 0.19058291 -0.1649542 -127.64731 0 1663400 -127.64731 -127.64731 -0.067075207 -0.013581255 0.015660879 -0.20330525 -127.64731 0 1663500 -127.64731 -127.64731 0.15052487 0.072391118 0.12429012 0.25489337 -127.64731 0 1663600 -127.64731 -127.64731 0.0069866181 0.0069798556 0.0066400073 0.0073399914 -127.64731 0 1663664 -127.64731 -127.64731 -0.00070118125 -0.010468423 -0.0052454955 0.013610375 -127.64731 0 Loop time of 1.29372 on 1 procs for 770 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 = -127.636703822 -127.647306423 -127.647306423 Force two-norm initial, final = 1.50995 3.70963e-05 Force max component initial, final = 1.46898 2.80054e-05 Final line search alpha, max atom move = 1 2.80054e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98289 | 0.98289 | 0.98289 | 0.0 | 75.97 Neigh | 0.14803 | 0.14803 | 0.14803 | 0.0 | 11.44 Comm | 0.046261 | 0.046261 | 0.046261 | 0.0 | 3.58 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Other | | 0.1155 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51828 ave 51828 max 51828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51828 Ave neighs/atom = 446.793 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663664 -127.5538 -127.5538 231.04565 -23.057599 16.351513 699.84304 -127.5538 0 1663700 -127.56312 -127.56312 8.1405186 5.720191 22.199069 -3.4977044 -127.56312 0 1663800 -127.56378 -127.56378 -11.319925 0.73698022 -2.191277 -32.505478 -127.56378 0 1663900 -127.5638 -127.5638 0.45646546 1.4188442 -0.35799632 0.30854844 -127.5638 0 1664000 -127.5638 -127.5638 0.26544597 0.44868582 -0.12038527 0.46803737 -127.5638 0 1664100 -127.5638 -127.5638 -0.032174441 0.055184059 -0.16999707 0.018289686 -127.5638 0 1664200 -127.5638 -127.5638 0.0024295936 0.0074061314 0.0040909582 -0.0042083088 -127.5638 0 1664300 -127.5638 -127.5638 0.00037509586 0.00051035464 0.00035230221 0.00026263072 -127.5638 0 1664329 -127.5638 -127.5638 -3.3563706e-06 -2.0849838e-05 -4.147627e-06 1.4928353e-05 -127.5638 0 Loop time of 1.68661 on 1 procs for 665 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 = -127.55379715 -127.563799723 -127.563799723 Force two-norm initial, final = 1.48071 6.61513e-08 Force max component initial, final = 1.44088 4.2954e-08 Final line search alpha, max atom move = 1 4.2954e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2143 | 1.2143 | 1.2143 | 0.0 | 72.00 Neigh | 0.20615 | 0.20615 | 0.20615 | 0.0 | 12.22 Comm | 0.082222 | 0.082222 | 0.082222 | 0.0 | 4.88 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.04 Other | | 0.183 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51793 ave 51793 max 51793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51793 Ave neighs/atom = 446.491 Neighbor list builds = 146 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664329 -127.47964 -127.47964 212.49391 -31.754333 18.001871 651.23419 -127.47964 0 1664400 -127.48796 -127.48796 -11.434963 -29.247953 -0.37543907 -4.6814955 -127.48796 0 1664500 -127.48816 -127.48816 0.60522806 -1.4811097 2.268174 1.0286199 -127.48816 0 1664600 -127.48816 -127.48816 -0.62679906 -0.38943544 -1.0885274 -0.40243435 -127.48816 0 1664700 -127.48816 -127.48816 0.0032988431 0.067405287 -0.01360576 -0.043902998 -127.48816 0 1664800 -127.48816 -127.48816 0.079419774 0.063541822 0.090890367 0.083827134 -127.48816 0 1664900 -127.48816 -127.48816 0.0018776556 -0.00061294037 0.039077938 -0.032832031 -127.48816 0 1665000 -127.48816 -127.48816 0.00030047931 -0.018763962 -0.0083891263 0.028054526 -127.48816 0 1665100 -127.48816 -127.48816 0.0084612158 0.024405171 0.01404525 -0.013066773 -127.48816 0 1665200 -127.48816 -127.48816 -0.001155463 0.0038441183 -0.0035918811 -0.0037186262 -127.48816 0 1665300 -127.48816 -127.48816 0.00089463424 0.0012102472 0.0021199272 -0.00064627171 -127.48816 0 1665400 -127.48816 -127.48816 -1.455681e-05 -3.2900741e-05 -3.7875603e-05 2.7105915e-05 -127.48816 0 1665500 -127.48816 -127.48816 9.547619e-08 1.6658959e-07 1.2300496e-07 -3.1659769e-09 -127.48816 0 1665600 -127.48816 -127.48816 -1.3771318e-09 -1.5182195e-08 4.3518251e-09 6.6989747e-09 -127.48816 0 1665622 -127.48816 -127.48816 -1.6835438e-09 -3.0177046e-09 1.0838764e-09 -3.1168032e-09 -127.48816 0 Loop time of 2.16018 on 1 procs for 1293 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 = -127.479637135 -127.488164006 -127.488164006 Force two-norm initial, final = 1.37807 1.10478e-11 Force max component initial, final = 1.34151 6.42026e-12 Final line search alpha, max atom move = 1 6.42026e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6889 | 1.6889 | 1.6889 | 0.0 | 78.18 Neigh | 0.16943 | 0.16943 | 0.16943 | 0.0 | 7.84 Comm | 0.081749 | 0.081749 | 0.081749 | 0.0 | 3.78 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.06 Other | | 0.2185 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51745 ave 51745 max 51745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51745 Ave neighs/atom = 446.078 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 : 1665622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665622 -127.41579 -127.41579 184.0028 -36.46889 18.293787 570.1835 -127.41579 0 1665700 -127.42224 -127.42224 12.116202 27.840484 13.230519 -4.7223963 -127.42224 0 1665800 -127.42239 -127.42239 -2.560684 -3.1180083 -2.3442934 -2.2197503 -127.42239 0 1665900 -127.4224 -127.4224 -1.4054218 -1.5972449 0.026011827 -2.6450323 -127.4224 0 1666000 -127.4224 -127.4224 -0.00098480815 -0.024223101 0.013292586 0.0079760914 -127.4224 0 1666100 -127.4224 -127.4224 -0.0009372421 -0.020549717 -0.0031776679 0.020915659 -127.4224 0 1666200 -127.4224 -127.4224 -0.0010666442 -0.00066276223 -0.0009969456 -0.0015402247 -127.4224 0 1666300 -127.4224 -127.4224 3.9922554e-05 -0.00013920069 0.00035072073 -9.1752378e-05 -127.4224 0 1666400 -127.4224 -127.4224 1.1163118e-08 -1.4870671e-07 -1.2585521e-07 3.0805127e-07 -127.4224 0 1666463 -127.4224 -127.4224 -7.5716224e-09 -8.6739499e-09 -9.1539598e-09 -4.8869576e-09 -127.4224 0 Loop time of 1.67977 on 1 procs for 841 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 = -127.415786735 -127.422398745 -127.422398745 Force two-norm initial, final = 1.20797 3.21967e-11 Force max component initial, final = 1.17514 1.88738e-11 Final line search alpha, max atom move = 1 1.88738e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3318 | 1.3318 | 1.3318 | 0.0 | 79.29 Neigh | 0.12611 | 0.12611 | 0.12611 | 0.0 | 7.51 Comm | 0.055824 | 0.055824 | 0.055824 | 0.0 | 3.32 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.06 Other | | 0.1649 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666463 -127.36218 -127.36218 153.57166 -37.770769 14.090583 484.39518 -127.36218 0 1666500 -127.36663 -127.36663 10.165617 3.5061327 19.604185 7.386532 -127.36663 0 1666600 -127.36698 -127.36698 4.2406429 2.2938262 5.6483797 4.7797228 -127.36698 0 1666700 -127.36698 -127.36698 -0.011642826 -0.046810404 -0.043430125 0.055312049 -127.36698 0 1666800 -127.36698 -127.36698 -0.20618551 -0.16991792 -0.053059592 -0.39557901 -127.36698 0 1666900 -127.36699 -127.36699 -0.0055562168 0.016590234 0.0050001145 -0.038258999 -127.36699 0 1667000 -127.36699 -127.36699 -0.032832048 -0.062887309 -0.07471778 0.039108945 -127.36699 0 1667100 -127.36699 -127.36699 0.0098974993 0.022438905 0.0096661802 -0.0024125877 -127.36699 0 1667200 -127.36699 -127.36699 8.899709e-05 7.3987433e-05 0.00016898663 2.4017211e-05 -127.36699 0 1667300 -127.36699 -127.36699 6.3883178e-08 -5.5726309e-07 -2.4519935e-07 9.9411198e-07 -127.36699 0 1667400 -127.36699 -127.36699 -7.1130001e-09 -1.2797848e-08 1.6116859e-09 -1.0152838e-08 -127.36699 0 1667448 -127.36699 -127.36699 1.0295207e-10 2.4506397e-09 7.7056267e-10 -2.9123462e-09 -127.36699 0 Loop time of 2.03156 on 1 procs for 985 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 = -127.362177073 -127.366985106 -127.366985106 Force two-norm initial, final = 1.02705 9.34775e-12 Force max component initial, final = 0.998784 6.00497e-12 Final line search alpha, max atom move = 1 6.00497e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.648 | 1.648 | 1.648 | 0.0 | 81.12 Neigh | 0.13325 | 0.13325 | 0.13325 | 0.0 | 6.56 Comm | 0.072056 | 0.072056 | 0.072056 | 0.0 | 3.55 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.05 Other | | 0.177 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51737 ave 51737 max 51737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51737 Ave neighs/atom = 446.009 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 : 1667448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667448 -127.31866 -127.31866 123.91926 -35.356343 12.58242 394.53169 -127.31866 0 1667500 -127.32179 -127.32179 -17.34815 -65.372435 16.979231 -3.651246 -127.32179 0 1667600 -127.32189 -127.32189 0.69492859 0.34151435 1.1069015 0.63636995 -127.32189 0 1667700 -127.3219 -127.3219 -0.47687002 -0.78738803 -0.29108767 -0.35213436 -127.3219 0 1667800 -127.3219 -127.3219 0.0019156313 -0.0080097478 0.0025773522 0.01117929 -127.3219 0 1667900 -127.3219 -127.3219 -0.00055215854 8.370623e-05 -0.00073997288 -0.001000209 -127.3219 0 1668000 -127.3219 -127.3219 -0.00010204129 -0.002366473 0.0013145217 0.00074582739 -127.3219 0 1668100 -127.3219 -127.3219 0.00015107901 0.00011574501 0.00018162801 0.00015586401 -127.3219 0 1668200 -127.3219 -127.3219 1.7762106e-08 -1.4954104e-06 1.4034294e-06 1.452673e-07 -127.3219 0 1668246 -127.3219 -127.3219 2.5153998e-08 7.4251245e-08 1.3067869e-08 -1.1857119e-08 -127.3219 0 Loop time of 1.52181 on 1 procs for 798 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 = -127.318657244 -127.321897173 -127.321897173 Force two-norm initial, final = 0.837444 1.58046e-10 Force max component initial, final = 0.81381 1.53215e-10 Final line search alpha, max atom move = 1 1.53215e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1708 | 1.1708 | 1.1708 | 0.0 | 76.94 Neigh | 0.15593 | 0.15593 | 0.15593 | 0.0 | 10.25 Comm | 0.049757 | 0.049757 | 0.049757 | 0.0 | 3.27 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.06 Other | | 0.1442 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51697 ave 51697 max 51697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51697 Ave neighs/atom = 445.664 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 : 1668246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668246 -127.28488 -127.28488 97.986839 -26.248405 11.370425 308.8385 -127.28488 0 1668300 -127.2868 -127.2868 -2.9045475 -2.3004454 4.336288 -10.749485 -127.2868 0 1668400 -127.28686 -127.28686 2.1977796 0.32937477 4.2458047 2.0181592 -127.28686 0 1668500 -127.28687 -127.28687 1.1631071 0.2327199 1.2908119 1.9657894 -127.28687 0 1668600 -127.28687 -127.28687 0.41880743 0.22903316 0.52888759 0.49850154 -127.28687 0 1668700 -127.28687 -127.28687 0.10221298 0.15581291 0.098492247 0.05233379 -127.28687 0 1668800 -127.28687 -127.28687 0.070840592 0.15523386 -0.051363935 0.10865185 -127.28687 0 1668900 -127.28687 -127.28687 0.051167536 0.089513758 0.011639019 0.05234983 -127.28687 0 1669000 -127.28687 -127.28687 -0.0061774427 -0.00026063724 0.0020117693 -0.02028346 -127.28687 0 1669100 -127.28687 -127.28687 -0.00015216073 -0.00031000829 -4.8066696e-05 -9.8407203e-05 -127.28687 0 1669200 -127.28687 -127.28687 -2.6775219e-06 9.9417253e-07 -3.6605205e-06 -5.3662177e-06 -127.28687 0 1669300 -127.28687 -127.28687 -4.394837e-06 -6.375533e-06 -1.9412462e-06 -4.8677316e-06 -127.28687 0 1669400 -127.28687 -127.28687 -9.5361468e-11 1.8929065e-08 -1.4591605e-09 -1.7755989e-08 -127.28687 0 1669500 -127.28687 -127.28687 -1.7667106e-09 -7.9515912e-09 -4.6305151e-09 7.2819744e-09 -127.28687 0 1669554 -127.28687 -127.28687 2.2560243e-11 -1.8045987e-09 -1.605429e-09 3.4777084e-09 -127.28687 0 Loop time of 2.76986 on 1 procs for 1308 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 = -127.284877106 -127.286872933 -127.286872933 Force two-norm initial, final = 0.655221 9.89275e-12 Force max component initial, final = 0.637256 7.17591e-12 Final line search alpha, max atom move = 1 7.17591e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1497 | 2.1497 | 2.1497 | 0.0 | 77.61 Neigh | 0.23608 | 0.23608 | 0.23608 | 0.0 | 8.52 Comm | 0.10612 | 0.10612 | 0.10612 | 0.0 | 3.83 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.01 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.05 Other | | 0.2761 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51681 ave 51681 max 51681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51681 Ave neighs/atom = 445.526 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669554 -127.26056 -127.26056 68.5086 -23.047063 7.0098772 221.56299 -127.26056 0 1669600 -127.26154 -127.26154 -0.16609502 2.0985007 -0.81289562 -1.7838901 -127.26154 0 1669700 -127.2616 -127.2616 -1.4294999 -1.2234148 -0.84279863 -2.2222863 -127.2616 0 1669800 -127.2616 -127.2616 -0.32419049 -0.92548546 -0.31870201 0.271616 -127.2616 0 1669900 -127.2616 -127.2616 0.28062949 0.39092256 0.31356994 0.13739598 -127.2616 0 1670000 -127.2616 -127.2616 0.010203401 0.0093596818 0.036384289 -0.015133767 -127.2616 0 1670100 -127.2616 -127.2616 4.2965514e-05 -0.0027977835 0.0013843627 0.0015423174 -127.2616 0 1670200 -127.2616 -127.2616 -0.00094183211 -0.0015179465 -0.00074452469 -0.00056302511 -127.2616 0 1670300 -127.2616 -127.2616 5.6597349e-08 -2.1393321e-06 -2.1630422e-06 4.4721663e-06 -127.2616 0 1670400 -127.2616 -127.2616 3.9274859e-09 7.3490552e-09 3.1032583e-09 1.330144e-09 -127.2616 0 1670434 -127.2616 -127.2616 3.1905938e-10 4.2123798e-10 7.2276651e-10 -1.8682635e-10 -127.2616 0 Loop time of 1.7294 on 1 procs for 880 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 = -127.260559872 -127.26160496 -127.26160496 Force two-norm initial, final = 0.470817 3.15433e-12 Force max component initial, final = 0.457292 1.492e-12 Final line search alpha, max atom move = 1 1.492e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3586 | 1.3586 | 1.3586 | 0.0 | 78.56 Neigh | 0.11342 | 0.11342 | 0.11342 | 0.0 | 6.56 Comm | 0.059987 | 0.059987 | 0.059987 | 0.0 | 3.47 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.06 Other | | 0.1963 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51604 ave 51604 max 51604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51604 Ave neighs/atom = 444.862 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 : 1670434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670434 -127.24535 -127.24535 42.17471 -15.685111 3.97742 138.23182 -127.24535 0 1670500 -127.24575 -127.24575 -0.67754785 -0.91577866 -0.94130529 -0.17555959 -127.24575 0 1670600 -127.24576 -127.24576 0.43742717 -0.27781535 1.0563695 0.53372741 -127.24576 0 1670700 -127.24576 -127.24576 -0.2169247 -0.33886126 -0.27248627 -0.039426575 -127.24576 0 1670800 -127.24576 -127.24576 0.0082136412 0.14792351 -0.10204217 -0.021240414 -127.24576 0 1670900 -127.24576 -127.24576 -0.00040723947 0.00039175341 0.00079323879 -0.0024067106 -127.24576 0 1671000 -127.24576 -127.24576 -7.9695979e-06 9.869322e-06 7.4740191e-05 -0.00010851831 -127.24576 0 1671100 -127.24576 -127.24576 -1.0262889e-05 -1.1766613e-05 -6.438601e-06 -1.2583452e-05 -127.24576 0 1671200 -127.24576 -127.24576 -1.7621957e-08 -1.3606897e-08 -2.1069749e-08 -1.8189225e-08 -127.24576 0 1671300 -127.24576 -127.24576 2.0283033e-09 6.7967383e-11 3.3899198e-09 2.6270227e-09 -127.24576 0 1671317 -127.24576 -127.24576 -2.4397091e-09 -3.9706501e-09 -3.0484326e-10 -3.0436339e-09 -127.24576 0 Loop time of 1.40084 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.24535111 -127.245763025 -127.245763025 Force two-norm initial, final = 0.293963 1.15086e-11 Force max component initial, final = 0.285356 8.1978e-12 Final line search alpha, max atom move = 1 8.1978e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1423 | 1.1423 | 1.1423 | 0.0 | 81.54 Neigh | 0.062418 | 0.062418 | 0.062418 | 0.0 | 4.46 Comm | 0.05055 | 0.05055 | 0.05055 | 0.0 | 3.61 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.06 Other | | 0.1445 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51572 ave 51572 max 51572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51572 Ave neighs/atom = 444.586 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 : 1671317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671317 -127.23913 -127.23913 20.263959 -2.5495776 4.7925035 58.54895 -127.23913 0 1671400 -127.2392 -127.2392 -0.23747601 -0.3775746 -0.60474428 0.26989084 -127.2392 0 1671500 -127.2392 -127.2392 0.24253872 0.4793091 -0.49196338 0.74027044 -127.2392 0 1671600 -127.2392 -127.2392 0.033829877 0.17197289 -0.29248503 0.22200177 -127.2392 0 1671700 -127.2392 -127.2392 0.0056064418 0.042058959 -0.0094627204 -0.015776914 -127.2392 0 1671800 -127.2392 -127.2392 0.00087893091 0.0025905745 0.0026582939 -0.0026120757 -127.2392 0 1671900 -127.2392 -127.2392 -6.8054872e-05 2.7172394e-05 -3.3821036e-05 -0.00019751598 -127.2392 0 1672000 -127.2392 -127.2392 -1.9651277e-05 -3.0972292e-05 -5.9225657e-06 -2.2058974e-05 -127.2392 0 1672100 -127.2392 -127.2392 5.4004465e-09 5.4696797e-09 5.1918281e-09 5.5398317e-09 -127.2392 0 1672200 -127.2392 -127.2392 -2.8259575e-09 -3.0671926e-09 -8.5730446e-10 -4.5533754e-09 -127.2392 0 1672206 -127.2392 -127.2392 4.5860436e-12 1.2551251e-10 6.0243322e-10 -7.141876e-10 -127.2392 0 Loop time of 1.42213 on 1 procs for 889 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 = -127.239128666 -127.239202273 -127.239202273 Force two-norm initial, final = 0.124116 3.77148e-12 Force max component initial, final = 0.120879 1.4745e-12 Final line search alpha, max atom move = 1 1.4745e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.196 | 1.196 | 1.196 | 0.0 | 84.10 Neigh | 0.028131 | 0.028131 | 0.028131 | 0.0 | 1.98 Comm | 0.048791 | 0.048791 | 0.048791 | 0.0 | 3.43 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.06 Other | | 0.148 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51622 ave 51622 max 51622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51622 Ave neighs/atom = 445.017 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672206 -127.24183 -127.24183 -6.3886778 3.0458883 -0.75784461 -21.454077 -127.24183 0 1672300 -127.24184 -127.24184 0.1078083 0.21836353 -0.64631406 0.75137541 -127.24184 0 1672400 -127.24184 -127.24184 -0.12130006 -0.38063048 -0.055552274 0.072282556 -127.24184 0 1672500 -127.24184 -127.24184 -0.12587231 -0.26248108 -0.046445151 -0.068690685 -127.24184 0 1672600 -127.24184 -127.24184 -0.0021350279 -0.018479096 0.00075027838 0.011323733 -127.24184 0 1672700 -127.24184 -127.24184 -0.00099575108 0.0067783325 -0.0027431021 -0.0070224836 -127.24184 0 1672800 -127.24184 -127.24184 -0.00020701134 -0.00036256047 0.00040004128 -0.00065851484 -127.24184 0 1672900 -127.24184 -127.24184 -4.5098134e-06 -4.6106474e-06 -1.7340068e-05 8.4212752e-06 -127.24184 0 1673000 -127.24184 -127.24184 -1.5265585e-09 -2.8536266e-09 -9.8013699e-12 -1.7162475e-09 -127.24184 0 1673040 -127.24184 -127.24184 7.3412248e-09 1.2691657e-08 2.5610156e-09 6.7710022e-09 -127.24184 0 Loop time of 1.22003 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 = -127.241828094 -127.241838593 -127.241838593 Force two-norm initial, final = 0.045825 3.08459e-11 Force max component initial, final = 0.044296 2.62038e-11 Final line search alpha, max atom move = 1 2.62038e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 85.31 Neigh | 0.0058782 | 0.0058782 | 0.0058782 | 0.0 | 0.48 Comm | 0.042272 | 0.042272 | 0.042272 | 0.0 | 3.46 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.07 Other | | 0.13 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51566 ave 51566 max 51566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51566 Ave neighs/atom = 444.534 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 : 1673040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673040 -127.25343 -127.25343 -29.378764 11.540737 -1.5353105 -98.141719 -127.25343 0 1673100 -127.25364 -127.25364 0.34883962 2.0439504 2.9422937 -3.9397253 -127.25364 0 1673200 -127.25365 -127.25365 -0.43230592 -0.11471152 -0.89463157 -0.28757466 -127.25365 0 1673300 -127.25365 -127.25365 0.11575744 0.35739357 -0.0072150247 -0.0029062403 -127.25365 0 1673400 -127.25365 -127.25365 -0.25260944 -0.30149828 -0.15942593 -0.2969041 -127.25365 0 1673500 -127.25365 -127.25365 0.0065662149 -0.051422276 0.067456391 0.0036645296 -127.25365 0 1673600 -127.25365 -127.25365 0.011821525 0.0067082526 0.010370803 0.01838552 -127.25365 0 1673700 -127.25365 -127.25365 0.00032934048 -0.0031593111 0.00073547215 0.0034118604 -127.25365 0 1673800 -127.25365 -127.25365 -3.255953e-05 -3.3506936e-05 -3.2255581e-05 -3.1916072e-05 -127.25365 0 1673900 -127.25365 -127.25365 6.5584017e-09 3.4153684e-09 4.2380046e-09 1.2021832e-08 -127.25365 0 1673951 -127.25365 -127.25365 -9.160128e-09 -2.6803384e-08 -7.3265389e-09 6.6495392e-09 -127.25365 0 Loop time of 1.29326 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 = -127.253425884 -127.253646462 -127.253646462 Force two-norm initial, final = 0.208781 5.92379e-11 Force max component initial, final = 0.202628 5.53343e-11 Final line search alpha, max atom move = 1 5.53343e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0783 | 1.0783 | 1.0783 | 0.0 | 83.38 Neigh | 0.037842 | 0.037842 | 0.037842 | 0.0 | 2.93 Comm | 0.045711 | 0.045711 | 0.045711 | 0.0 | 3.53 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.07 Other | | 0.1304 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51542 ave 51542 max 51542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51542 Ave neighs/atom = 444.328 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 : 1673951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673951 -127.2741 -127.2741 -52.986665 18.934168 -4.6371982 -173.25696 -127.2741 0 1674000 -127.27477 -127.27477 -4.183376 -8.5139585 -1.4018969 -2.6342726 -127.27477 0 1674100 -127.2748 -127.2748 5.3654539 8.6424788 6.5253827 0.92850007 -127.2748 0 1674200 -127.2748 -127.2748 0.12560359 0.098820015 0.075163416 0.20282734 -127.2748 0 1674300 -127.2748 -127.2748 -0.085046475 -0.096532758 -0.2023745 0.043767833 -127.2748 0 1674400 -127.2748 -127.2748 -0.004196325 0.012040408 -0.014832951 -0.0097964321 -127.2748 0 1674500 -127.2748 -127.2748 0.021759295 0.014768875 0.01958786 0.03092115 -127.2748 0 1674564 -127.2748 -127.2748 0.0029908462 0.0028013076 -0.0058712876 0.012042519 -127.2748 0 Loop time of 1.02216 on 1 procs for 613 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 = -127.274101467 -127.274799818 -127.274799818 Force two-norm initial, final = 0.368307 4.89155e-05 Force max component initial, final = 0.357683 2.48614e-05 Final line search alpha, max atom move = 1 2.48614e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80943 | 0.80943 | 0.80943 | 0.0 | 79.19 Neigh | 0.068236 | 0.068236 | 0.068236 | 0.0 | 6.68 Comm | 0.038063 | 0.038063 | 0.038063 | 0.0 | 3.72 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.1057 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51606 ave 51606 max 51606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51606 Ave neighs/atom = 444.879 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 : 1674564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674564 -127.30406 -127.30406 -78.268077 20.898842 -8.177039 -247.52603 -127.30406 0 1674600 -127.3054 -127.3054 0.68671916 -1.321838 3.7559607 -0.37396531 -127.3054 0 1674700 -127.3055 -127.3055 -1.4843724 -1.5029822 -0.83854607 -2.1115888 -127.3055 0 1674800 -127.30551 -127.30551 -0.08053907 0.21009808 -0.16146781 -0.29024749 -127.30551 0 1674900 -127.30551 -127.30551 -0.065934084 -0.16664155 -0.023553519 -0.007607181 -127.30551 0 1675000 -127.30551 -127.30551 -0.0063092796 0.0080157203 -0.039432938 0.012489379 -127.30551 0 1675100 -127.30551 -127.30551 -7.1742495e-05 0.00021805182 -0.00037739841 -5.5880893e-05 -127.30551 0 1675200 -127.30551 -127.30551 -9.7325854e-08 3.8532527e-07 7.7517847e-08 -7.5482068e-07 -127.30551 0 1675300 -127.30551 -127.30551 3.183687e-09 -1.7204392e-08 -4.1653771e-09 3.092083e-08 -127.30551 0 1675333 -127.30551 -127.30551 1.1959867e-09 1.3115004e-09 3.42919e-10 1.9335407e-09 -127.30551 0 Loop time of 1.20687 on 1 procs for 769 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.304058134 -127.305508251 -127.305508251 Force two-norm initial, final = 0.525031 8.55712e-12 Force max component initial, final = 0.510929 3.99109e-12 Final line search alpha, max atom move = 1 3.99109e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94401 | 0.94401 | 0.94401 | 0.0 | 78.22 Neigh | 0.10167 | 0.10167 | 0.10167 | 0.0 | 8.42 Comm | 0.046818 | 0.046818 | 0.046818 | 0.0 | 3.88 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.07 Other | | 0.1134 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51654 ave 51654 max 51654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51654 Ave neighs/atom = 445.293 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675333 -127.34365 -127.34365 -101.34684 26.461015 -11.383343 -319.1182 -127.34365 0 1675400 -127.34604 -127.34604 2.9609138 5.8345062 0.53561002 2.5126251 -127.34604 0 1675500 -127.34611 -127.34611 2.5444851 7.8647171 0.15757149 -0.38883326 -127.34611 0 1675600 -127.34611 -127.34611 -0.26211837 1.5294863 -2.3707272 0.054885765 -127.34611 0 1675700 -127.34611 -127.34611 -0.33578373 -0.19502084 -0.30339815 -0.5089322 -127.34611 0 1675800 -127.34611 -127.34611 -0.021799679 0.0037223359 -0.0037500248 -0.065371348 -127.34611 0 1675900 -127.34611 -127.34611 0.00058741508 0.0015109438 0.0011420444 -0.00089074293 -127.34611 0 1675931 -127.34611 -127.34611 0.0033246975 0.0043670496 0.0068569744 -0.0012499315 -127.34611 0 Loop time of 0.966273 on 1 procs for 598 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 = -127.343652848 -127.3461146 -127.3461146 Force two-norm initial, final = 0.676887 1.70896e-05 Force max component initial, final = 0.658552 1.41467e-05 Final line search alpha, max atom move = 1 1.41467e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71924 | 0.71924 | 0.71924 | 0.0 | 74.43 Neigh | 0.12136 | 0.12136 | 0.12136 | 0.0 | 12.56 Comm | 0.037437 | 0.037437 | 0.037437 | 0.0 | 3.87 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.06 Other | | 0.08749 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51670 ave 51670 max 51670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51670 Ave neighs/atom = 445.431 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675931 -127.39318 -127.39318 -123.53645 29.661285 -12.22839 -388.04226 -127.39318 0 1676000 -127.3968 -127.3968 -0.32232773 -3.0607145 5.0203761 -2.9266449 -127.3968 0 1676100 -127.3969 -127.3969 -0.14593172 -0.16999144 -0.18638172 -0.08142199 -127.3969 0 1676200 -127.39691 -127.39691 0.060471747 0.25886464 0.25261017 -0.33005957 -127.39691 0 1676300 -127.39691 -127.39691 -0.11836623 -0.13400968 0.023266889 -0.2443559 -127.39691 0 1676400 -127.39691 -127.39691 0.047345141 0.021218159 0.11834285 0.0024744111 -127.39691 0 1676500 -127.39691 -127.39691 0.0095673938 -0.011249094 0.011536746 0.028414529 -127.39691 0 1676600 -127.39691 -127.39691 0.016285222 0.041762816 0.023759933 -0.016667084 -127.39691 0 1676700 -127.39691 -127.39691 0.00085307103 0.0018848674 -0.0002538647 0.00092821037 -127.39691 0 1676800 -127.39691 -127.39691 2.8267552e-06 7.3060553e-06 -4.2243456e-06 5.3985559e-06 -127.39691 0 1676900 -127.39691 -127.39691 4.7708771e-08 9.6635979e-07 -6.1810392e-07 -2.0512955e-07 -127.39691 0 1676992 -127.39691 -127.39691 3.977485e-10 3.9484088e-09 2.4259056e-09 -5.1810689e-09 -127.39691 0 Loop time of 1.5017 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.393184496 -127.396906406 -127.396906406 Force two-norm initial, final = 0.82261 2.60517e-11 Force max component initial, final = 0.800548 1.06888e-11 Final line search alpha, max atom move = 1 1.06888e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 79.29 Neigh | 0.11665 | 0.11665 | 0.11665 | 0.0 | 7.77 Comm | 0.055335 | 0.055335 | 0.055335 | 0.0 | 3.68 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.07 Other | | 0.1378 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51692 ave 51692 max 51692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51692 Ave neighs/atom = 445.621 Neighbor list builds = 130 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676992 -127.45289 -127.45289 -145.00412 30.457347 -14.001691 -451.46802 -127.45289 0 1677000 -127.45636 -127.45636 34.642666 -1.273638 15.442326 89.75931 -127.45636 0 1677100 -127.45805 -127.45805 -1.0022745 -2.2593454 0.11609942 -0.86357745 -127.45805 0 1677200 -127.45808 -127.45808 0.98681506 1.5912209 2.4431877 -1.0739635 -127.45808 0 1677300 -127.45808 -127.45808 0.17005729 0.072818148 0.21907151 0.21828223 -127.45808 0 1677400 -127.45808 -127.45808 -0.01824066 -0.020810204 -0.030732947 -0.0031788305 -127.45808 0 1677500 -127.45808 -127.45808 -0.032838616 -0.069315064 -0.038795744 0.0095949612 -127.45808 0 1677600 -127.45808 -127.45808 -2.4607151e-05 -2.9807732e-05 -0.00021308253 0.00016906881 -127.45808 0 1677700 -127.45808 -127.45808 -8.0165265e-05 7.0725763e-05 0.00019434869 -0.00050557025 -127.45808 0 1677800 -127.45808 -127.45808 5.3358392e-10 -2.9291236e-09 9.875992e-09 -5.3461166e-09 -127.45808 0 1677880 -127.45808 -127.45808 6.5601379e-10 6.9973701e-10 9.3113e-10 3.3717436e-10 -127.45808 0 Loop time of 1.38671 on 1 procs for 888 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 = -127.452887784 -127.458078476 -127.458078476 Force two-norm initial, final = 0.956671 2.67752e-12 Force max component initial, final = 0.931057 1.91952e-12 Final line search alpha, max atom move = 1 1.91952e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0686 | 1.0686 | 1.0686 | 0.0 | 77.06 Neigh | 0.12995 | 0.12995 | 0.12995 | 0.0 | 9.37 Comm | 0.051193 | 0.051193 | 0.051193 | 0.0 | 3.69 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.06 Other | | 0.1359 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51762 ave 51762 max 51762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51762 Ave neighs/atom = 446.224 Neighbor list builds = 133 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677880 -127.52267 -127.52267 -164.89157 29.163637 -14.933823 -508.90454 -127.52267 0 1677900 -127.5284 -127.5284 -18.405627 -83.642396 2.5528115 25.872704 -127.5284 0 1678000 -127.5294 -127.5294 -15.177419 -18.546959 -19.785539 -7.1997584 -127.5294 0 1678100 -127.52942 -127.52942 -2.4316655 -4.6066588 -4.4761581 1.7878206 -127.52942 0 1678200 -127.52942 -127.52942 0.24143951 0.21263302 0.44988952 0.061795984 -127.52942 0 1678300 -127.52942 -127.52942 -0.52717167 -0.18849227 -0.81520088 -0.57782187 -127.52942 0 1678400 -127.52942 -127.52942 -0.00074060053 0.0074652095 -0.02796898 0.018281969 -127.52942 0 1678500 -127.52942 -127.52942 -5.6141961e-05 0.00077903458 -0.00053156851 -0.00041589195 -127.52942 0 1678600 -127.52942 -127.52942 0.00015104415 0.00014459436 0.00015740554 0.00015113254 -127.52942 0 1678700 -127.52942 -127.52942 4.3836428e-08 2.5437184e-07 4.0355985e-07 -5.264224e-07 -127.52942 0 1678800 -127.52942 -127.52942 -2.505129e-10 -7.8070975e-10 2.8783785e-09 -2.8492075e-09 -127.52942 0 1678862 -127.52942 -127.52942 1.4360341e-09 3.6030897e-09 5.43658e-12 6.9957591e-10 -127.52942 0 Loop time of 1.67978 on 1 procs for 982 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 = -127.522672996 -127.529423103 -127.529423103 Force two-norm initial, final = 1.0778 9.34092e-12 Force max component initial, final = 1.04906 7.42324e-12 Final line search alpha, max atom move = 1 7.42324e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3594 | 1.3594 | 1.3594 | 0.0 | 80.93 Neigh | 0.11785 | 0.11785 | 0.11785 | 0.0 | 7.02 Comm | 0.065593 | 0.065593 | 0.065593 | 0.0 | 3.90 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.06 Other | | 0.1357 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51770 ave 51770 max 51770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51770 Ave neighs/atom = 446.293 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 : 1678862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678862 -127.60153 -127.60153 -182.88377 22.202114 -14.138583 -556.71483 -127.60153 0 1678900 -127.60915 -127.60915 3.1910925 6.3342981 -8.8607106 12.09969 -127.60915 0 1679000 -127.60965 -127.60965 1.2140552 1.6585378 1.2346585 0.74896916 -127.60965 0 1679100 -127.60971 -127.60971 0.23847564 0.58450294 -0.39840676 0.52933075 -127.60971 0 1679200 -127.60971 -127.60971 -0.067479649 -0.48576875 0.77812096 -0.49479116 -127.60971 0 1679300 -127.60971 -127.60971 0.044466158 -0.19628696 0.26751347 0.062171965 -127.60971 0 1679400 -127.60971 -127.60971 -0.02517303 -0.21442925 0.040048609 0.098861547 -127.60971 0 1679500 -127.60971 -127.60971 -0.0073982009 0.008757861 -0.0095962912 -0.021356172 -127.60971 0 1679600 -127.60971 -127.60971 -7.5332503e-05 -0.00055992109 -0.00070871341 0.001042637 -127.60971 0 1679700 -127.60971 -127.60971 -1.4611864e-05 -6.6387786e-05 -3.3472666e-05 5.602486e-05 -127.60971 0 1679800 -127.60971 -127.60971 -2.4811389e-08 -2.9627773e-08 -1.7846406e-08 -2.6959988e-08 -127.60971 0 Loop time of 1.45975 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.601526957 -127.60971244 -127.60971244 Force two-norm initial, final = 1.17792 1.13161e-10 Force max component initial, final = 1.14706 6.10078e-11 Final line search alpha, max atom move = 1 6.10078e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1269 | 1.1269 | 1.1269 | 0.0 | 77.20 Neigh | 0.13807 | 0.13807 | 0.13807 | 0.0 | 9.46 Comm | 0.05487 | 0.05487 | 0.05487 | 0.0 | 3.76 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.06 Other | | 0.1388 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51808 ave 51808 max 51808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51808 Ave neighs/atom = 446.621 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679800 -127.68683 -127.68683 -193.24241 11.853205 -11.121368 -580.45908 -127.68683 0 1679900 -127.69577 -127.69577 -4.2288643 -0.97080018 -5.6815622 -6.0342306 -127.69577 0 1680000 -127.69592 -127.69592 -0.33514382 0.031547751 -0.61202012 -0.42495908 -127.69592 0 1680100 -127.69592 -127.69592 0.1155062 0.37295813 -0.31252218 0.28608264 -127.69592 0 1680200 -127.69592 -127.69592 0.024069534 0.029298817 0.037971236 0.0049385491 -127.69592 0 1680300 -127.69592 -127.69592 0.0026066111 -0.0016219542 0.0029257523 0.0065160352 -127.69592 0 1680400 -127.69592 -127.69592 0.002077563 0.00045607714 0.0033446013 0.0024320106 -127.69592 0 1680500 -127.69592 -127.69592 3.0429488e-05 8.0735626e-06 5.9369181e-05 2.3845721e-05 -127.69592 0 1680600 -127.69592 -127.69592 1.3982194e-08 9.9054756e-09 2.4312351e-08 7.7287555e-09 -127.69592 0 1680602 -127.69592 -127.69592 4.0746489e-09 8.1004938e-09 -2.2681296e-08 2.6804749e-08 -127.69592 0 Loop time of 1.63925 on 1 procs for 802 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 = -127.686829527 -127.69591779 -127.69591779 Force two-norm initial, final = 1.22754 8.02954e-11 Force max component initial, final = 1.19536 5.52033e-11 Final line search alpha, max atom move = 1 5.52033e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2144 | 1.2144 | 1.2144 | 0.0 | 74.08 Neigh | 0.19155 | 0.19155 | 0.19155 | 0.0 | 11.69 Comm | 0.078978 | 0.078978 | 0.078978 | 0.0 | 4.82 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.05 Other | | 0.1534 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680602 -127.77365 -127.77365 -192.4807 -2.9499567 -3.4567314 -571.03541 -127.77365 0 1680700 -127.78242 -127.78242 0.40236135 6.5071243 10.165113 -15.465154 -127.78242 0 1680800 -127.78254 -127.78254 -0.8324976 1.6951183 -3.7065784 -0.48603273 -127.78254 0 1680900 -127.78255 -127.78255 -0.024867266 0.080677539 0.015466646 -0.17074598 -127.78255 0 1681000 -127.78255 -127.78255 -0.00034170123 0.0024879702 0.0079358125 -0.011448886 -127.78255 0 1681100 -127.78255 -127.78255 0.01508504 0.017564605 0.02990803 -0.0022175154 -127.78255 0 1681200 -127.78255 -127.78255 0.020534445 0.021605951 0.015973863 0.02402352 -127.78255 0 1681300 -127.78255 -127.78255 -2.6601547e-05 -0.00079591743 0.0020819161 -0.0013658033 -127.78255 0 1681400 -127.78255 -127.78255 -8.6577838e-05 0.0014423538 0.00075010561 -0.0024521929 -127.78255 0 1681500 -127.78255 -127.78255 -8.1541983e-06 -6.6774062e-06 -8.4875191e-06 -9.2976695e-06 -127.78255 0 1681577 -127.78255 -127.78255 2.6588292e-08 1.6489372e-07 -1.8052844e-07 9.5399597e-08 -127.78255 0 Loop time of 1.76495 on 1 procs for 975 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 = -127.773646834 -127.782554223 -127.782554223 Force two-norm initial, final = 1.20734 5.44134e-10 Force max component initial, final = 1.17534 3.71403e-10 Final line search alpha, max atom move = 1 3.71403e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.352 | 1.352 | 1.352 | 0.0 | 76.61 Neigh | 0.16546 | 0.16546 | 0.16546 | 0.0 | 9.37 Comm | 0.068353 | 0.068353 | 0.068353 | 0.0 | 3.87 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.06 Other | | 0.1778 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681577 -127.85372 -127.85372 -175.38529 -24.712314 8.5941138 -510.03767 -127.85372 0 1681600 -127.85969 -127.85969 -31.280818 -63.512896 8.4591896 -38.788746 -127.85969 0 1681700 -127.86077 -127.86077 -5.4100453 -3.0250495 -13.290344 0.085257048 -127.86077 0 1681800 -127.86086 -127.86086 -0.048475151 -0.097392826 -0.069980703 0.021948077 -127.86086 0 1681900 -127.86086 -127.86086 -0.25744973 -0.14955903 -0.32729381 -0.29549634 -127.86086 0 1682000 -127.86086 -127.86086 0.0010138041 0.0011823226 0.001089366 0.00076972378 -127.86086 0 1682100 -127.86086 -127.86086 6.7914001e-06 6.5366578e-06 7.9353225e-06 5.9022201e-06 -127.86086 0 1682200 -127.86086 -127.86086 2.6091316e-08 -5.1934251e-07 2.0914051e-07 3.8847595e-07 -127.86086 0 1682285 -127.86086 -127.86086 4.0269521e-09 5.2166172e-09 7.5304768e-10 6.1111916e-09 -127.86086 0 Loop time of 1.13774 on 1 procs for 708 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 = -127.853720891 -127.86085939 -127.86085939 Force two-norm initial, final = 1.07988 1.67995e-11 Force max component initial, final = 1.04925 1.25731e-11 Final line search alpha, max atom move = 1 1.25731e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82914 | 0.82914 | 0.82914 | 0.0 | 72.88 Neigh | 0.15421 | 0.15421 | 0.15421 | 0.0 | 13.55 Comm | 0.054789 | 0.054789 | 0.054789 | 0.0 | 4.82 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.06 Other | | 0.09881 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51883 ave 51883 max 51883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51883 Ave neighs/atom = 447.267 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682285 -127.91544 -127.91544 -130.87694 -45.248887 29.828908 -377.21085 -127.91544 0 1682300 -127.9186 -127.9186 -12.513038 1.6037171 3.9973805 -43.140213 -127.9186 0 1682400 -127.91933 -127.91933 1.4922504 -0.16064396 16.519428 -11.882033 -127.91933 0 1682500 -127.91936 -127.91936 1.0391592 4.9720576 -1.8989524 0.044372427 -127.91936 0 1682600 -127.91936 -127.91936 -0.062246572 -0.047922462 -0.17113959 0.032322331 -127.91936 0 1682700 -127.91936 -127.91936 -0.0014261285 -0.0019059893 -0.00083014257 -0.0015422535 -127.91936 0 1682800 -127.91936 -127.91936 -4.3530485e-06 -6.7941066e-06 -3.8194353e-06 -2.4456036e-06 -127.91936 0 1682900 -127.91936 -127.91936 1.7810262e-07 1.7012272e-07 1.8005376e-07 1.8413136e-07 -127.91936 0 1683000 -127.91936 -127.91936 1.0180681e-09 1.0033134e-09 1.8764492e-09 1.7444182e-10 -127.91936 0 1683002 -127.91936 -127.91936 -3.3121037e-09 -6.9981346e-09 -5.4988453e-09 2.5606688e-09 -127.91936 0 Loop time of 1.38736 on 1 procs for 717 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 = -127.915442688 -127.919362732 -127.919362732 Force two-norm initial, final = 0.806034 1.92165e-11 Force max component initial, final = 0.77566 1.43852e-11 Final line search alpha, max atom move = 1 1.43852e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 74.33 Neigh | 0.17974 | 0.17974 | 0.17974 | 0.0 | 12.96 Comm | 0.045012 | 0.045012 | 0.045012 | 0.0 | 3.24 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.05 Other | | 0.1305 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 Neighbor list builds = 151 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683002 -127.9469 -127.9469 -65.991489 -66.600654 52.71406 -184.08787 -127.9469 0 1683100 -127.94781 -127.94781 -0.75563638 -0.92058447 -0.99151394 -0.35481074 -127.94781 0 1683200 -127.94782 -127.94782 -0.046807442 -0.041614596 -0.070209636 -0.028598093 -127.94782 0 1683300 -127.94782 -127.94782 0.057053497 0.27559476 -0.13079296 0.02635869 -127.94782 0 1683400 -127.94782 -127.94782 -0.00079961848 -0.00063843493 0.0007755732 -0.0025359937 -127.94782 0 1683500 -127.94782 -127.94782 -6.4476596e-06 3.0420176e-05 1.6758804e-05 -6.6521959e-05 -127.94782 0 1683600 -127.94782 -127.94782 -6.2749433e-07 -8.0312748e-07 -4.2571965e-07 -6.5363585e-07 -127.94782 0 1683627 -127.94782 -127.94782 1.0390276e-08 -2.0648685e-07 2.7119942e-08 2.1053773e-07 -127.94782 0 Loop time of 0.956201 on 1 procs for 625 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 = -127.946897002 -127.947815172 -127.947815172 Force two-norm initial, final = 0.42713 6.13718e-10 Force max component initial, final = 0.378422 4.32809e-10 Final line search alpha, max atom move = 1 4.32809e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74318 | 0.74318 | 0.74318 | 0.0 | 77.72 Neigh | 0.084226 | 0.084226 | 0.084226 | 0.0 | 8.81 Comm | 0.036994 | 0.036994 | 0.036994 | 0.0 | 3.87 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.07 Other | | 0.09104 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 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 : 1683627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683627 -127.9426 -127.9426 8.1716545 -88.089769 75.83064 36.774092 -127.9426 0 1683700 -127.94266 -127.94266 0.21951378 0.43899447 0.043296264 0.17625061 -127.94266 0 1683800 -127.94266 -127.94266 -0.17661497 -0.17679548 -0.35934047 0.0062910459 -127.94266 0 1683900 -127.94266 -127.94266 -0.10145396 0.0028952237 -0.11959349 -0.1876636 -127.94266 0 1684000 -127.94266 -127.94266 -0.46366263 -0.45387183 -0.52710867 -0.4100074 -127.94266 0 1684058 -127.94266 -127.94266 0.0016255792 -0.0024626808 0.0020511572 0.0052882612 -127.94266 0 Loop time of 0.604299 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.942602126 -127.942662109 -127.942662109 Force two-norm initial, final = 0.251336 1.65266e-05 Force max component initial, final = 0.181056 1.0869e-05 Final line search alpha, max atom move = 1 1.0869e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50293 | 0.50293 | 0.50293 | 0.0 | 83.22 Neigh | 0.019472 | 0.019472 | 0.019472 | 0.0 | 3.22 Comm | 0.021429 | 0.021429 | 0.021429 | 0.0 | 3.55 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.07 Other | | 0.05996 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 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 : 1684058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684058 -127.90768 -127.90768 79.847299 -94.57111 94.001929 240.11108 -127.90768 0 1684100 -127.90906 -127.90906 -2.3984543 7.826347 9.7852235 -24.806933 -127.90906 0 1684200 -127.90913 -127.90913 -6.6271343 -5.7791558 -8.9017344 -5.2005127 -127.90913 0 1684300 -127.90913 -127.90913 0.127349 0.15204035 0.18225332 0.047753315 -127.90913 0 1684400 -127.90913 -127.90913 -0.1701592 -0.13548783 -0.30554164 -0.069448132 -127.90913 0 1684500 -127.90913 -127.90913 0.047847282 0.20491092 -0.12103922 0.059670145 -127.90913 0 1684600 -127.90913 -127.90913 -1.4296439e-05 0.0032584583 -0.004366774 0.0010654264 -127.90913 0 1684700 -127.90913 -127.90913 -0.005542741 -0.010717339 -0.0046074509 -0.0013034327 -127.90913 0 1684800 -127.90913 -127.90913 0.00081235796 0.00036101555 0.00097051285 0.0011055455 -127.90913 0 1684900 -127.90913 -127.90913 3.5160214e-08 3.462147e-08 3.987352e-08 3.0985651e-08 -127.90913 0 1684982 -127.90913 -127.90913 -1.4329264e-09 -1.3973873e-09 -1.3611044e-09 -1.5402873e-09 -127.90913 0 Loop time of 1.38759 on 1 procs for 924 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.907684695 -127.909132211 -127.909132211 Force two-norm initial, final = 0.577567 8.00253e-12 Force max component initial, final = 0.493523 3.16572e-12 Final line search alpha, max atom move = 1 3.16572e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0986 | 1.0986 | 1.0986 | 0.0 | 79.17 Neigh | 0.10111 | 0.10111 | 0.10111 | 0.0 | 7.29 Comm | 0.0513 | 0.0513 | 0.0513 | 0.0 | 3.70 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.07 Other | | 0.1354 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684982 -127.85451 -127.85451 130.85858 -92.005407 101.0478 383.53335 -127.85451 0 1685000 -127.85741 -127.85741 -2.369771 33.136667 -23.068946 -17.177034 -127.85741 0 1685100 -127.85786 -127.85786 -0.90021015 0.7164871 -1.7979462 -1.6191713 -127.85786 0 1685200 -127.8579 -127.8579 0.1700449 0.17923537 0.19564719 0.13525213 -127.8579 0 1685300 -127.8579 -127.8579 -0.017181017 0.09962572 -0.091368909 -0.059799862 -127.8579 0 1685400 -127.8579 -127.8579 -0.0017641718 -0.0007972359 -0.0039573661 -0.00053791335 -127.8579 0 1685500 -127.8579 -127.8579 -5.1208211e-09 -1.7139445e-06 7.1279482e-07 9.857872e-07 -127.8579 0 1685600 -127.8579 -127.8579 -1.9071205e-08 4.3955534e-08 -1.4895928e-08 -8.6273222e-08 -127.8579 0 1685620 -127.8579 -127.8579 5.9365959e-10 -2.7276307e-09 -3.3403677e-09 7.8489771e-09 -127.8579 0 Loop time of 0.974102 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 = -127.854508851 -127.857902407 -127.857902407 Force two-norm initial, final = 0.858406 1.94475e-11 Force max component initial, final = 0.788448 1.61344e-11 Final line search alpha, max atom move = 1 1.61344e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76019 | 0.76019 | 0.76019 | 0.0 | 78.04 Neigh | 0.084734 | 0.084734 | 0.084734 | 0.0 | 8.70 Comm | 0.036183 | 0.036183 | 0.036183 | 0.0 | 3.71 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.07 Other | | 0.09218 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51794 ave 51794 max 51794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51794 Ave neighs/atom = 446.5 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 : 1685620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685620 -127.90368 -127.90368 -112.18014 -21.627125 2.8297831 -317.74309 -127.90368 0 1685700 -127.90634 -127.90634 4.9981388 -6.7123912 -3.0515913 24.758399 -127.90634 0 1685800 -127.90639 -127.90639 -0.087675381 -1.5425647 0.096177612 1.1833609 -127.90639 0 1685900 -127.90639 -127.90639 -0.8153714 -0.40002182 -2.43287 0.38677763 -127.90639 0 1686000 -127.90639 -127.90639 -0.013947134 -0.020491978 -0.02345791 0.0021084853 -127.90639 0 1686100 -127.90639 -127.90639 -0.0085884895 -0.0080047784 -0.0063413905 -0.0114193 -127.90639 0 1686200 -127.90639 -127.90639 -0.002724061 -0.012851044 -0.00095096199 0.0056298235 -127.90639 0 1686300 -127.90639 -127.90639 -0.0021153442 -0.0026283516 -0.0078348364 0.0041171553 -127.90639 0 1686400 -127.90639 -127.90639 -3.1987252e-08 -5.5632195e-07 -4.3323662e-07 8.9359681e-07 -127.90639 0 1686498 -127.90639 -127.90639 6.3853825e-09 1.7191862e-08 3.8120851e-09 -1.8477999e-09 -127.90639 0 Loop time of 1.33714 on 1 procs for 878 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.90368286 -127.906387564 -127.906387564 Force two-norm initial, final = 0.673736 3.66628e-11 Force max component initial, final = 0.653381 3.53424e-11 Final line search alpha, max atom move = 1 3.53424e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0437 | 1.0437 | 1.0437 | 0.0 | 78.05 Neigh | 0.11766 | 0.11766 | 0.11766 | 0.0 | 8.80 Comm | 0.049614 | 0.049614 | 0.049614 | 0.0 | 3.71 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.06 Other | | 0.1252 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 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 : 1686498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686498 -127.84843 -127.84843 139.86772 -95.425626 111.34517 403.68362 -127.84843 0 1686500 -127.84867 -127.84867 -0.30827698 37.334108 18.929125 -57.188064 -127.84867 0 1686600 -127.85216 -127.85216 -3.4733363 -8.9812448 -3.5913142 2.1525503 -127.85216 0 1686700 -127.85219 -127.85219 0.73887375 1.0097749 0.34760919 0.85923718 -127.85219 0 1686800 -127.85219 -127.85219 0.84715865 1.6008961 1.0250294 -0.084449541 -127.85219 0 1686900 -127.85219 -127.85219 -0.0095898478 -0.040381775 0.071282044 -0.059669812 -127.85219 0 1687000 -127.85219 -127.85219 -0.0016873684 -0.0027475778 -0.0017523813 -0.00056214612 -127.85219 0 1687100 -127.85219 -127.85219 -0.0023928523 -0.0039137344 -0.0017076851 -0.0015571373 -127.85219 0 1687200 -127.85219 -127.85219 -2.5579306e-05 -0.00010745787 -9.5916218e-05 0.00012663617 -127.85219 0 1687300 -127.85219 -127.85219 5.7483501e-09 1.5890641e-08 8.8043898e-09 -7.4499806e-09 -127.85219 0 1687321 -127.85219 -127.85219 -2.8970601e-10 -7.9800533e-10 -1.2345864e-10 5.2345929e-11 -127.85219 0 Loop time of 1.2203 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.848427265 -127.852186262 -127.852186262 Force two-norm initial, final = 0.905611 2.61074e-12 Force max component initial, final = 0.829877 1.64128e-12 Final line search alpha, max atom move = 1 1.64128e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97431 | 0.97431 | 0.97431 | 0.0 | 79.84 Neigh | 0.083825 | 0.083825 | 0.083825 | 0.0 | 6.87 Comm | 0.044607 | 0.044607 | 0.044607 | 0.0 | 3.66 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.1166 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 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 : 1687321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687321 -127.79253 -127.79253 144.11478 -84.137079 100.89791 415.58351 -127.79253 0 1687400 -127.79639 -127.79639 15.716391 19.347332 8.580368 19.221472 -127.79639 0 1687500 -127.79649 -127.79649 0.4544806 1.1660651 0.64872879 -0.45135207 -127.79649 0 1687600 -127.7965 -127.7965 -0.38948188 -0.26793409 -0.73308925 -0.16742229 -127.7965 0 1687700 -127.7965 -127.7965 -0.13420745 0.21274714 -0.47793989 -0.13742961 -127.7965 0 1687800 -127.7965 -127.7965 -0.031867351 0.092574896 -0.089669955 -0.098506994 -127.7965 0 1687900 -127.7965 -127.7965 0.00027761714 -0.0078830188 0.0033807812 0.0053350889 -127.7965 0 1688000 -127.7965 -127.7965 -0.0005343904 0.0011482262 -0.0048543674 0.00210297 -127.7965 0 1688100 -127.7965 -127.7965 -0.0002537362 -0.0024973952 -0.0031484296 0.0048846162 -127.7965 0 1688200 -127.7965 -127.7965 -2.6909192e-06 4.6729931e-05 -5.984963e-05 5.0469407e-06 -127.7965 0 1688300 -127.7965 -127.7965 -2.4325484e-09 -1.3336414e-07 1.7049806e-07 -4.443157e-08 -127.7965 0 1688305 -127.7965 -127.7965 3.2657689e-09 -2.0899051e-08 3.4091756e-08 -3.395398e-09 -127.7965 0 Loop time of 1.55448 on 1 procs for 984 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 = -127.792525681 -127.796495941 -127.796495941 Force two-norm initial, final = 0.920063 1.14957e-10 Force max component initial, final = 0.854595 7.01225e-11 Final line search alpha, max atom move = 1 7.01225e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2215 | 1.2215 | 1.2215 | 0.0 | 78.58 Neigh | 0.11898 | 0.11898 | 0.11898 | 0.0 | 7.65 Comm | 0.055799 | 0.055799 | 0.055799 | 0.0 | 3.59 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.06 Other | | 0.1571 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688305 -127.74182 -127.74182 131.06564 -72.876123 84.266093 381.80695 -127.74182 0 1688400 -127.74515 -127.74515 -10.897344 -21.746383 -17.359104 6.4134564 -127.74515 0 1688500 -127.74519 -127.74519 0.55592052 -0.62800053 1.0648453 1.2309168 -127.74519 0 1688600 -127.74519 -127.74519 0.44001643 0.42091024 0.43904517 0.46009387 -127.74519 0 1688700 -127.74519 -127.74519 -0.021756372 -0.019618615 -0.022889324 -0.022761176 -127.74519 0 1688800 -127.74519 -127.74519 -0.00012141584 -0.00028250474 -0.00012093753 3.9194737e-05 -127.74519 0 1688887 -127.74519 -127.74519 -2.253481e-07 -4.5516585e-07 2.1827545e-08 -2.42706e-07 -127.74519 0 Loop time of 0.934435 on 1 procs for 582 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 = -127.741821649 -127.745193967 -127.745193967 Force two-norm initial, final = 0.840201 1.20078e-09 Force max component initial, final = 0.785388 9.36652e-10 Final line search alpha, max atom move = 1 9.36652e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70293 | 0.70293 | 0.70293 | 0.0 | 75.23 Neigh | 0.10852 | 0.10852 | 0.10852 | 0.0 | 11.61 Comm | 0.035857 | 0.035857 | 0.035857 | 0.0 | 3.84 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.06 Other | | 0.08643 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51781 ave 51781 max 51781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51781 Ave neighs/atom = 446.388 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 : 1688887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688887 -127.69914 -127.69914 112.61626 -59.509135 67.649338 329.70857 -127.69914 0 1688900 -127.70113 -127.70113 -1.9563764 2.1444476 1.2753551 -9.2889318 -127.70113 0 1689000 -127.70158 -127.70158 1.6862605 -4.4642726 4.4817822 5.041272 -127.70158 0 1689100 -127.7016 -127.7016 0.24475535 0.19470975 0.41616333 0.12339298 -127.7016 0 1689200 -127.7016 -127.7016 -0.37975566 -0.34519132 0.03123973 -0.82531539 -127.7016 0 1689300 -127.7016 -127.7016 0.030659146 0.0093359181 0.045484506 0.037157012 -127.7016 0 1689324 -127.7016 -127.7016 -0.049103281 -0.034816769 -0.04352537 -0.068967704 -127.7016 0 Loop time of 0.713489 on 1 procs for 437 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.69914168 -127.701603508 -127.701603508 Force two-norm initial, final = 0.721713 0.000188973 Force max component initial, final = 0.678419 0.000141906 Final line search alpha, max atom move = 1 0.000141906 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52295 | 0.52295 | 0.52295 | 0.0 | 73.29 Neigh | 0.097428 | 0.097428 | 0.097428 | 0.0 | 13.66 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 3.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.06 Other | | 0.06417 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51789 ave 51789 max 51789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51789 Ave neighs/atom = 446.457 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 : 1689324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689324 -127.666 -127.666 90.539277 -43.146152 53.02583 261.73815 -127.666 0 1689400 -127.6675 -127.6675 -0.84543493 -0.19924739 -0.89371797 -1.4433394 -127.6675 0 1689500 -127.66753 -127.66753 -0.44421782 -1.2756443 1.5390906 -1.5960997 -127.66753 0 1689600 -127.66753 -127.66753 -0.051876893 0.090767322 0.10505726 -0.35145526 -127.66753 0 1689700 -127.66753 -127.66753 0.016418809 -0.0097453135 0.0087505619 0.05025118 -127.66753 0 1689800 -127.66753 -127.66753 0.0001142941 0.00085384416 -0.00042242262 -8.8539225e-05 -127.66753 0 1689900 -127.66753 -127.66753 0.00014967799 3.4733639e-05 8.5798945e-05 0.00032850139 -127.66753 0 1690000 -127.66753 -127.66753 8.3893173e-05 0.00016845862 0.00011645332 -3.3232426e-05 -127.66753 0 1690100 -127.66753 -127.66753 1.4331904e-08 -9.6569634e-08 -1.0703577e-07 2.4660112e-07 -127.66753 0 1690132 -127.66753 -127.66753 8.5953978e-09 1.8991379e-08 -1.9309519e-09 8.7257665e-09 -127.66753 0 Loop time of 1.1835 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.666001498 -127.667533346 -127.667533346 Force two-norm initial, final = 0.570884 4.42108e-11 Force max component initial, final = 0.5387 3.90973e-11 Final line search alpha, max atom move = 1 3.90973e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96313 | 0.96313 | 0.96313 | 0.0 | 81.38 Neigh | 0.059061 | 0.059061 | 0.059061 | 0.0 | 4.99 Comm | 0.043737 | 0.043737 | 0.043737 | 0.0 | 3.70 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.07 Other | | 0.1166 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51741 ave 51741 max 51741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51741 Ave neighs/atom = 446.043 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 : 1690132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690132 -127.64306 -127.64306 61.238977 -32.35503 35.831011 180.24095 -127.64306 0 1690200 -127.64378 -127.64378 -3.2257433 -1.2643782 -7.323981 -1.0888708 -127.64378 0 1690300 -127.6438 -127.6438 1.5924959 1.7368708 3.4569895 -0.41637255 -127.6438 0 1690400 -127.6438 -127.6438 -0.32789609 -0.51828472 -0.82973667 0.36433314 -127.6438 0 1690500 -127.6438 -127.6438 -0.075201465 -0.028593427 -0.13330608 -0.063704883 -127.6438 0 1690600 -127.6438 -127.6438 -0.00016927695 0.0033448561 0.00042524271 -0.0042779297 -127.6438 0 1690650 -127.6438 -127.6438 0.0073650547 0.0063573278 -0.00069884109 0.016436677 -127.6438 0 Loop time of 0.805268 on 1 procs for 518 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.643061773 -127.643803438 -127.643803438 Force two-norm initial, final = 0.393863 3.75143e-05 Force max component initial, final = 0.371044 3.38361e-05 Final line search alpha, max atom move = 1 3.38361e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63465 | 0.63465 | 0.63465 | 0.0 | 78.81 Neigh | 0.062429 | 0.062429 | 0.062429 | 0.0 | 7.75 Comm | 0.029805 | 0.029805 | 0.029805 | 0.0 | 3.70 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.07 Other | | 0.07767 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51765 ave 51765 max 51765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51765 Ave neighs/atom = 446.25 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 : 1690650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690650 -127.63059 -127.63059 34.182457 -15.493451 18.907319 99.133502 -127.63059 0 1690700 -127.63081 -127.63081 -3.7021823 -2.194596 4.0086634 -12.920614 -127.63081 0 1690800 -127.63082 -127.63082 0.22603994 0.14951035 0.6464762 -0.11786673 -127.63082 0 1690900 -127.63082 -127.63082 0.0045963182 -0.0051788684 0.0078593039 0.011108519 -127.63082 0 1691000 -127.63082 -127.63082 0.0021977219 -0.0025867324 -0.0041512946 0.013331193 -127.63082 0 1691100 -127.63082 -127.63082 -0.00015072853 -2.804969e-05 -0.00012978778 -0.00029434813 -127.63082 0 1691200 -127.63082 -127.63082 -1.9595533e-07 -1.8250564e-07 -1.8951506e-07 -2.1584528e-07 -127.63082 0 1691300 -127.63082 -127.63082 -2.0778369e-08 -1.0786673e-09 -6.4126308e-08 2.8698696e-09 -127.63082 0 1691318 -127.63082 -127.63082 3.6660338e-10 2.7637621e-09 2.2212281e-10 -1.8860747e-09 -127.63082 0 Loop time of 1.03549 on 1 procs for 668 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 = -127.630593395 -127.630819591 -127.630819591 Force two-norm initial, final = 0.215525 7.95703e-12 Force max component initial, final = 0.204106 5.69085e-12 Final line search alpha, max atom move = 1 5.69085e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83952 | 0.83952 | 0.83952 | 0.0 | 81.07 Neigh | 0.057347 | 0.057347 | 0.057347 | 0.0 | 5.54 Comm | 0.034858 | 0.034858 | 0.034858 | 0.0 | 3.37 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.06 Other | | 0.103 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51813 ave 51813 max 51813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51813 Ave neighs/atom = 446.664 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 : 1691318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691318 -127.62863 -127.62863 5.7934102 -2.825623 3.2471635 16.95869 -127.62863 0 1691400 -127.62864 -127.62864 0.10987148 0.38989413 -0.05393344 -0.0063462344 -127.62864 0 1691500 -127.62864 -127.62864 -0.15835467 -0.23365294 -0.20789737 -0.033513703 -127.62864 0 1691600 -127.62864 -127.62864 0.011323444 0.083676273 -0.20753396 0.15782802 -127.62864 0 1691700 -127.62864 -127.62864 0.087977438 0.020911497 0.1408561 0.10216472 -127.62864 0 1691800 -127.62864 -127.62864 0.0012487743 0.0012587273 -0.0015247504 0.004012346 -127.62864 0 1691900 -127.62864 -127.62864 0.00011229872 -8.6189321e-05 0.00016492606 0.00025815942 -127.62864 0 1692000 -127.62864 -127.62864 1.4382685e-06 9.0659746e-07 1.5523302e-06 1.8558777e-06 -127.62864 0 1692100 -127.62864 -127.62864 -1.4863794e-09 -1.002657e-09 -1.8781407e-09 -1.5783405e-09 -127.62864 0 1692124 -127.62864 -127.62864 -7.2831183e-09 4.3773719e-10 -8.8568571e-09 -1.3430235e-08 -127.62864 0 Loop time of 1.14793 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.628629594 -127.628636484 -127.628636484 Force two-norm initial, final = 0.036963 3.48041e-11 Force max component initial, final = 0.0349191 2.76538e-11 Final line search alpha, max atom move = 1 2.76538e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98137 | 0.98137 | 0.98137 | 0.0 | 85.49 Neigh | 0.0086577 | 0.0086577 | 0.0086577 | 0.0 | 0.75 Comm | 0.039458 | 0.039458 | 0.039458 | 0.0 | 3.44 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.07 Other | | 0.1174 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51832 ave 51832 max 51832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51832 Ave neighs/atom = 446.828 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 : 1692124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692124 -127.63718 -127.63718 -22.478233 9.9341192 -12.395728 -64.973091 -127.63718 0 1692200 -127.63727 -127.63727 1.4855468 5.4962503 -1.2293323 0.18972243 -127.63727 0 1692300 -127.63727 -127.63727 0.066831206 -0.049830548 0.094330088 0.15599408 -127.63727 0 1692400 -127.63727 -127.63727 -0.095862256 -0.23095689 0.016252787 -0.072882665 -127.63727 0 1692500 -127.63727 -127.63727 6.6271363e-05 -0.00033443584 -0.00022834486 0.00076159479 -127.63727 0 1692600 -127.63727 -127.63727 1.0469895e-07 3.9921664e-06 -2.935611e-06 -7.4245853e-07 -127.63727 0 1692674 -127.63727 -127.63727 9.601791e-10 6.3806204e-09 -6.3286735e-09 2.8285904e-09 -127.63727 0 Loop time of 0.811491 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 = -127.637178323 -127.637274142 -127.637274142 Force two-norm initial, final = 0.140972 2.57046e-11 Force max component initial, final = 0.133786 1.31375e-11 Final line search alpha, max atom move = 1 1.31375e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66324 | 0.66324 | 0.66324 | 0.0 | 81.73 Neigh | 0.038961 | 0.038961 | 0.038961 | 0.0 | 4.80 Comm | 0.029011 | 0.029011 | 0.029011 | 0.0 | 3.58 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.07 Other | | 0.07961 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51805 ave 51805 max 51805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51805 Ave neighs/atom = 446.595 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692674 -127.65622 -127.65622 -44.756181 27.272327 -24.687938 -136.85293 -127.65622 0 1692700 -127.65665 -127.65665 1.0847397 33.705366 -14.871604 -15.579543 -127.65665 0 1692800 -127.65668 -127.65668 -0.010267782 0.34410427 -0.40585014 0.030942532 -127.65668 0 1692900 -127.65668 -127.65668 -0.28443282 -0.1620409 -0.40002426 -0.29123329 -127.65668 0 1693000 -127.65668 -127.65668 -0.058341459 -0.19485007 -0.13336997 0.15319566 -127.65668 0 1693100 -127.65668 -127.65668 0.11661366 0.078602731 0.065274576 0.20596369 -127.65668 0 1693200 -127.65668 -127.65668 0.033411293 0.023275609 0.027809053 0.049149218 -127.65668 0 1693300 -127.65668 -127.65668 -0.0085786079 -0.014350551 -0.013737903 0.0023526312 -127.65668 0 1693400 -127.65668 -127.65668 -0.0045530193 -0.0042536306 -0.0057425725 -0.003662855 -127.65668 0 1693500 -127.65668 -127.65668 -0.0032467115 -0.0028485599 -0.0025121098 -0.0043794647 -127.65668 0 1693600 -127.65668 -127.65668 0.00012011591 0.00012238974 0.00012029996 0.00011765803 -127.65668 0 1693700 -127.65668 -127.65668 -2.820089e-07 -3.6402424e-07 -2.1765326e-07 -2.643492e-07 -127.65668 0 1693800 -127.65668 -127.65668 -9.0254438e-09 3.4117017e-08 -4.295951e-08 -1.8233838e-08 -127.65668 0 1693814 -127.65668 -127.65668 -2.8962405e-09 -6.9303406e-09 -2.2018245e-09 4.434435e-10 -127.65668 0 Loop time of 1.72086 on 1 procs for 1140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.656217947 -127.656682764 -127.656682764 Force two-norm initial, final = 0.299296 2.58358e-11 Force max component initial, final = 0.281778 1.42675e-11 Final line search alpha, max atom move = 1 1.42675e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4113 | 1.4113 | 1.4113 | 0.0 | 82.01 Neigh | 0.072067 | 0.072067 | 0.072067 | 0.0 | 4.19 Comm | 0.062928 | 0.062928 | 0.062928 | 0.0 | 3.66 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.07 Other | | 0.1731 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 Neighbor list builds = 71 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 : 1693814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693814 -127.68559 -127.68559 -71.601418 34.341907 -38.745759 -210.4004 -127.68559 0 1693900 -127.68668 -127.68668 1.3138149 -2.9356167 5.5916645 1.2853968 -127.68668 0 1694000 -127.68669 -127.68669 -0.084923708 0.28477874 -0.54351389 0.0039640317 -127.68669 0 1694100 -127.68669 -127.68669 0.036499628 0.066581624 0.19265014 -0.14973288 -127.68669 0 1694200 -127.68669 -127.68669 -0.0037403335 0.0044658421 -0.040218499 0.024531656 -127.68669 0 1694300 -127.68669 -127.68669 -0.0017101354 -0.0074908844 0.0050711443 -0.002710666 -127.68669 0 1694400 -127.68669 -127.68669 -7.0432699e-05 -0.00011518715 -0.00013840038 4.2289439e-05 -127.68669 0 1694500 -127.68669 -127.68669 -2.2391312e-05 2.0017374e-05 -7.6236413e-05 -1.0954898e-05 -127.68669 0 1694600 -127.68669 -127.68669 -1.2390152e-08 -1.5318986e-08 -1.2191331e-08 -9.6601398e-09 -127.68669 0 1694614 -127.68669 -127.68669 1.3391094e-09 2.5478496e-09 1.5319731e-09 -6.2494513e-11 -127.68669 0 Loop time of 1.23196 on 1 procs for 800 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.685588793 -127.6866927 -127.6866927 Force two-norm initial, final = 0.457521 1.36647e-11 Force max component initial, final = 0.433161 5.24425e-12 Final line search alpha, max atom move = 1 5.24425e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96954 | 0.96954 | 0.96954 | 0.0 | 78.70 Neigh | 0.096881 | 0.096881 | 0.096881 | 0.0 | 7.86 Comm | 0.046468 | 0.046468 | 0.046468 | 0.0 | 3.77 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.07 Other | | 0.118 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51882 ave 51882 max 51882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51882 Ave neighs/atom = 447.259 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 : 1694614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694614 -127.72467 -127.72467 -92.939615 47.730001 -55.04877 -271.50008 -127.72467 0 1694700 -127.72657 -127.72657 -0.7183276 -3.9640006 3.8003486 -1.9913308 -127.72657 0 1694800 -127.72659 -127.72659 0.074811619 0.10482432 0.092987527 0.026623013 -127.72659 0 1694900 -127.72659 -127.72659 -0.039670384 0.020370633 -0.077925359 -0.061456427 -127.72659 0 1695000 -127.72659 -127.72659 -3.5953874e-05 2.3995784e-05 3.5652291e-06 -0.00013542264 -127.72659 0 1695024 -127.72659 -127.72659 -1.1881837e-05 -1.4608417e-05 -7.2038094e-06 -1.3833284e-05 -127.72659 0 Loop time of 0.67971 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.724668057 -127.726594573 -127.726594573 Force two-norm initial, final = 0.593803 5.75635e-07 Force max component initial, final = 0.558848 9.65047e-08 Final line search alpha, max atom move = 1 9.65047e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49587 | 0.49587 | 0.49587 | 0.0 | 72.95 Neigh | 0.095346 | 0.095346 | 0.095346 | 0.0 | 14.03 Comm | 0.026844 | 0.026844 | 0.026844 | 0.0 | 3.95 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.06 Other | | 0.06117 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 Neighbor list builds = 100 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695024 -127.7723 -127.7723 -111.91444 58.223604 -69.325408 -324.6415 -127.7723 0 1695100 -127.77504 -127.77504 -8.8794982 -9.8760753 -9.2334217 -7.5289975 -127.77504 0 1695200 -127.77509 -127.77509 0.11743354 0.18433968 0.17847582 -0.010514878 -127.77509 0 1695300 -127.77509 -127.77509 0.39123344 0.20686921 0.057027288 0.90980382 -127.77509 0 1695400 -127.77509 -127.77509 -0.017779051 0.0013920639 -0.31109897 0.25636975 -127.77509 0 1695500 -127.77509 -127.77509 0.0031811192 0.0024868198 0.003577143 0.0034793949 -127.77509 0 1695600 -127.77509 -127.77509 0.000315117 -0.00076589235 0.00088117013 0.00083007323 -127.77509 0 1695700 -127.77509 -127.77509 5.5605832e-07 -5.7959424e-07 1.4971068e-06 7.5066238e-07 -127.77509 0 1695800 -127.77509 -127.77509 -4.8379643e-09 -6.9403383e-09 -3.0088138e-09 -4.5647408e-09 -127.77509 0 1695835 -127.77509 -127.77509 6.7889663e-10 -3.4393133e-11 5.966674e-10 1.4744156e-09 -127.77509 0 Loop time of 1.22594 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.772296918 -127.775094112 -127.775094112 Force two-norm initial, final = 0.711816 7.14708e-12 Force max component initial, final = 0.668074 3.03427e-12 Final line search alpha, max atom move = 1 3.03427e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98496 | 0.98496 | 0.98496 | 0.0 | 80.34 Neigh | 0.074391 | 0.074391 | 0.074391 | 0.0 | 6.07 Comm | 0.045463 | 0.045463 | 0.045463 | 0.0 | 3.71 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.07 Other | | 0.1201 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 81 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 : 1695835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695835 -127.8262 -127.8262 -127.03195 68.234443 -83.369834 -365.96045 -127.8262 0 1695900 -127.82959 -127.82959 -1.1549455 -2.7938967 -1.5504791 0.87953937 -127.82959 0 1696000 -127.8297 -127.8297 2.0254804 5.1060833 -2.2112807 3.1816385 -127.8297 0 1696100 -127.8297 -127.8297 -0.035858099 0.63465349 0.25169219 -0.99391998 -127.8297 0 1696200 -127.8297 -127.8297 0.91815849 1.1129978 0.81159508 0.82988262 -127.8297 0 1696300 -127.8297 -127.8297 0.078787344 0.16628917 0.099970626 -0.029897763 -127.8297 0 1696400 -127.8297 -127.8297 0.11456885 0.18794507 0.040548507 0.11521298 -127.8297 0 1696500 -127.8297 -127.8297 -0.0066197777 -0.020930311 -0.0042160893 0.0052870672 -127.8297 0 1696600 -127.8297 -127.8297 0.0011551694 0.0090232693 -0.011891554 0.0063337925 -127.8297 0 1696664 -127.8297 -127.8297 2.5976197e-05 0.00020703135 -0.00018407887 5.4976116e-05 -127.8297 0 Loop time of 1.27286 on 1 procs for 829 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.826195566 -127.829698491 -127.829698491 Force two-norm initial, final = 0.80487 9.11343e-07 Force max component initial, final = 0.752887 4.25742e-07 Final line search alpha, max atom move = 1 4.25742e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0007 | 1.0007 | 1.0007 | 0.0 | 78.62 Neigh | 0.1039 | 0.1039 | 0.1039 | 0.0 | 8.16 Comm | 0.047013 | 0.047013 | 0.047013 | 0.0 | 3.69 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.06 Other | | 0.1202 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51981 ave 51981 max 51981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51981 Ave neighs/atom = 448.112 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 : 1696664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696664 -127.88202 -127.88202 -126.51975 81.963729 -93.705025 -367.81796 -127.88202 0 1696700 -127.88535 -127.88535 45.063297 39.693645 56.932407 38.563839 -127.88535 0 1696800 -127.88564 -127.88564 16.416674 33.274071 13.041429 2.9345206 -127.88564 0 1696900 -127.88565 -127.88565 -0.36376432 -0.17437594 -0.88331107 -0.033605944 -127.88565 0 1697000 -127.88565 -127.88565 -2.6003005 -3.2800444 -0.8317122 -3.6891447 -127.88565 0 1697100 -127.88565 -127.88565 0.046535341 -0.023867392 0.079323853 0.08414956 -127.88565 0 1697200 -127.88565 -127.88565 -0.003165885 -0.016161219 -0.0019524774 0.0086160415 -127.88565 0 1697300 -127.88565 -127.88565 -0.00064510201 -0.00022684504 0.0013031869 -0.0030116479 -127.88565 0 1697400 -127.88565 -127.88565 0.0014391112 0.0050022585 0.0009759432 -0.0016608681 -127.88565 0 1697500 -127.88565 -127.88565 -8.9408514e-08 1.3231092e-06 1.8060816e-06 -3.3974163e-06 -127.88565 0 1697600 -127.88565 -127.88565 4.8297865e-09 8.4365587e-09 -7.725127e-09 1.3777928e-08 -127.88565 0 1697643 -127.88565 -127.88565 -6.3730936e-12 3.5677671e-10 3.3115652e-10 -7.0705251e-10 -127.88565 0 Loop time of 1.50785 on 1 procs for 979 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.882019408 -127.885648834 -127.885648834 Force two-norm initial, final = 0.819079 2.09267e-12 Force max component initial, final = 0.756472 1.45425e-12 Final line search alpha, max atom move = 1 1.45425e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1904 | 1.1904 | 1.1904 | 0.0 | 78.95 Neigh | 0.11805 | 0.11805 | 0.11805 | 0.0 | 7.83 Comm | 0.054955 | 0.054955 | 0.054955 | 0.0 | 3.64 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.06 Other | | 0.1433 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51997 ave 51997 max 51997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51997 Ave neighs/atom = 448.25 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 : 1697643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697643 -127.93243 -127.93243 -114.11262 89.707478 -101.60136 -330.44398 -127.93243 0 1697700 -127.93522 -127.93522 -3.5865805 -4.3028151 -3.9299215 -2.5270048 -127.93522 0 1697800 -127.93533 -127.93533 -2.6502179 0.46595823 -0.045859191 -8.3707527 -127.93533 0 1697900 -127.93533 -127.93533 -0.60552989 -0.37107959 -0.12682779 -1.3186823 -127.93533 0 1698000 -127.93533 -127.93533 -0.24924289 0.74597227 -2.0594831 0.56578213 -127.93533 0 1698100 -127.93533 -127.93533 0.12717662 0.1403234 0.15998386 0.081222608 -127.93533 0 1698200 -127.93533 -127.93533 0.053943925 0.083793887 0.027389557 0.05064833 -127.93533 0 1698300 -127.93533 -127.93533 0.077801311 0.12602209 0.074814792 0.03256705 -127.93533 0 1698400 -127.93533 -127.93533 0.0022830367 -0.0033632652 0.0067330793 0.0034792961 -127.93533 0 1698500 -127.93533 -127.93533 2.2609304e-06 7.9061515e-06 1.4600679e-06 -2.5834283e-06 -127.93533 0 1698600 -127.93533 -127.93533 3.993038e-06 2.3425531e-06 4.2773549e-06 5.3592061e-06 -127.93533 0 1698700 -127.93533 -127.93533 1.231223e-08 1.2813726e-08 1.1850809e-08 1.2272157e-08 -127.93533 0 1698742 -127.93533 -127.93533 -1.0726048e-09 5.0017086e-10 -2.5513247e-09 -1.1666605e-09 -127.93533 0 Loop time of 1.61963 on 1 procs for 1099 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.932431066 -127.935333709 -127.935333709 Force two-norm initial, final = 0.752123 1.22517e-11 Force max component initial, final = 0.6794 5.24482e-12 Final line search alpha, max atom move = 1 5.24482e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3044 | 1.3044 | 1.3044 | 0.0 | 80.54 Neigh | 0.099133 | 0.099133 | 0.099133 | 0.0 | 6.12 Comm | 0.058566 | 0.058566 | 0.058566 | 0.0 | 3.62 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.07 Other | | 0.1562 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51982 ave 51982 max 51982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51982 Ave neighs/atom = 448.121 Neighbor list builds = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698742 -127.96696 -127.96696 -74.943696 96.693313 -102.0675 -219.4569 -127.96696 0 1698800 -127.96823 -127.96823 -15.910078 -6.8169227 -37.107317 -3.8059948 -127.96823 0 1698900 -127.96828 -127.96828 0.27620613 0.10816425 0.026766733 0.69368739 -127.96828 0 1699000 -127.96828 -127.96828 0.014162117 -0.031812668 -0.38287515 0.45717417 -127.96828 0 1699100 -127.96828 -127.96828 0.0024722671 0.00041951849 0.0042067151 0.0027905678 -127.96828 0 1699200 -127.96828 -127.96828 -4.5399882e-05 -0.0002765584 -0.00035600786 0.00049636662 -127.96828 0 1699300 -127.96828 -127.96828 -6.2219793e-09 -8.4510197e-09 -2.1291745e-08 1.1076827e-08 -127.96828 0 1699357 -127.96828 -127.96828 -6.1672642e-08 -6.9073285e-08 -6.5489071e-08 -5.0455569e-08 -127.96828 0 Loop time of 0.929688 on 1 procs for 615 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.966959308 -127.968282762 -127.968282762 Force two-norm initial, final = 0.546987 2.24372e-10 Force max component initial, final = 0.451088 1.41926e-10 Final line search alpha, max atom move = 1 1.41926e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72623 | 0.72623 | 0.72623 | 0.0 | 78.12 Neigh | 0.082206 | 0.082206 | 0.082206 | 0.0 | 8.84 Comm | 0.034377 | 0.034377 | 0.034377 | 0.0 | 3.70 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.06 Other | | 0.08615 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52029 ave 52029 max 52029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52029 Ave neighs/atom = 448.526 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 : 1699357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699357 -127.97352 -127.97352 -10.879839 99.835871 -92.394292 -40.081095 -127.97352 0 1699400 -127.97359 -127.97359 1.5358733 1.0197767 1.6026879 1.9851552 -127.97359 0 1699500 -127.97359 -127.97359 0.090302848 0.10413895 0.12895272 0.037816873 -127.97359 0 1699600 -127.97359 -127.97359 -0.094367996 -0.10557868 -0.0046644444 -0.17286087 -127.97359 0 1699700 -127.97359 -127.97359 -0.01261632 -0.01127928 0.036958514 -0.063528196 -127.97359 0 1699800 -127.97359 -127.97359 -2.6939949e-05 -0.0001300814 0.00028650436 -0.00023724281 -127.97359 0 1699805 -127.97359 -127.97359 4.4218304e-06 -0.00010745228 -2.7357789e-05 0.00014807556 -127.97359 0 Loop time of 1.04046 on 1 procs for 448 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 = -127.973517063 -127.973590597 -127.973590597 Force two-norm initial, final = 0.292149 3.85602e-07 Force max component initial, final = 0.205176 3.0432e-07 Final line search alpha, max atom move = 1 3.0432e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7945 | 0.7945 | 0.7945 | 0.0 | 76.36 Neigh | 0.03695 | 0.03695 | 0.03695 | 0.0 | 3.55 Comm | 0.070022 | 0.070022 | 0.070022 | 0.0 | 6.73 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.05 Other | | 0.1384 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52021 ave 52021 max 52021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52021 Ave neighs/atom = 448.457 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 : 1699805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699805 -127.94414 -127.94414 71.572034 93.078911 -73.088864 194.72606 -127.94414 0 1699900 -127.94507 -127.94507 -0.3739303 -0.73278173 -0.51030035 0.12129118 -127.94507 0 1700000 -127.94509 -127.94509 -0.077279578 -0.22850653 0.031010843 -0.034343052 -127.94509 0 1700100 -127.94509 -127.94509 0.02733358 0.021605836 0.041148551 0.019246353 -127.94509 0 1700200 -127.94509 -127.94509 0.025299218 0.023236187 0.034050641 0.018610825 -127.94509 0 1700300 -127.94509 -127.94509 4.7000023e-05 -7.4849941e-05 -0.00011902091 0.00033487092 -127.94509 0 1700377 -127.94509 -127.94509 -1.3999626e-05 -1.7607838e-05 -6.1057888e-05 3.666685e-05 -127.94509 0 Loop time of 1.04452 on 1 procs for 572 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.944140863 -127.945087486 -127.945087486 Force two-norm initial, final = 0.478541 4.94297e-07 Force max component initial, final = 0.400178 1.25512e-07 Final line search alpha, max atom move = 1 1.25512e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81814 | 0.81814 | 0.81814 | 0.0 | 78.33 Neigh | 0.07714 | 0.07714 | 0.07714 | 0.0 | 7.39 Comm | 0.039155 | 0.039155 | 0.039155 | 0.0 | 3.75 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.1093 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51989 ave 51989 max 51989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51989 Ave neighs/atom = 448.181 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 : 1700377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700377 -127.88101 -127.88101 154.37966 76.893216 -49.476413 435.72219 -127.88101 0 1700400 -127.8849 -127.8849 4.6550238 -2.8749237 11.676145 5.16385 -127.8849 0 1700500 -127.88541 -127.88541 -9.8361801 -5.513308 -0.62502199 -23.37021 -127.88541 0 1700600 -127.88541 -127.88541 1.1494809 0.22910468 2.4065336 0.8128046 -127.88541 0 1700700 -127.88541 -127.88541 0.095097029 0.40113364 -0.45591608 0.34007352 -127.88541 0 1700800 -127.88541 -127.88541 -0.049632312 0.15189542 0.053656071 -0.35444843 -127.88541 0 1700900 -127.88541 -127.88541 -0.0084525758 -0.063805297 -0.051361675 0.089809244 -127.88541 0 1701000 -127.88541 -127.88541 0.075926382 0.071103275 0.16454577 -0.0078699023 -127.88541 0 1701100 -127.88541 -127.88541 -0.033182448 0.045791629 -0.16856522 0.023226252 -127.88541 0 1701200 -127.88541 -127.88541 -1.2276991e-05 0.0016148607 -0.00028935448 -0.0013623372 -127.88541 0 1701300 -127.88541 -127.88541 3.6991369e-06 0.00039083947 -0.0001012065 -0.00027853556 -127.88541 0 1701327 -127.88541 -127.88541 -2.7850948e-06 0.00023178096 -0.0001137138 -0.00012642244 -127.88541 0 Loop time of 1.75661 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.881012435 -127.885410589 -127.885410589 Force two-norm initial, final = 0.940897 5.93819e-07 Force max component initial, final = 0.895577 4.76559e-07 Final line search alpha, max atom move = 1 4.76559e-07 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3689 | 1.3689 | 1.3689 | 0.0 | 77.93 Neigh | 0.13546 | 0.13546 | 0.13546 | 0.0 | 7.71 Comm | 0.065661 | 0.065661 | 0.065661 | 0.0 | 3.74 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.06 Other | | 0.1853 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701327 -127.79604 -127.79604 214.04149 49.407331 -26.596224 619.31335 -127.79604 0 1701400 -127.80437 -127.80437 -23.83926 -0.95293368 -24.674812 -45.890036 -127.80437 0 1701500 -127.80452 -127.80452 -0.054397927 0.22534264 -0.10188107 -0.28665535 -127.80452 0 1701600 -127.80452 -127.80452 -0.0949291 -0.13447502 -0.61097908 0.46066681 -127.80452 0 1701700 -127.80452 -127.80452 -0.046349942 -0.05557293 -0.085882885 0.002405987 -127.80452 0 1701800 -127.80452 -127.80452 0.0024690237 0.0023171023 0.0033567897 0.0017331791 -127.80452 0 1701900 -127.80452 -127.80452 2.5228864e-05 4.2245925e-05 -0.00013450406 0.00016794473 -127.80452 0 1702000 -127.80452 -127.80452 -4.4671e-05 -6.639374e-05 -3.1297338e-05 -3.6321921e-05 -127.80452 0 1702100 -127.80452 -127.80452 -2.0520477e-08 -5.61007e-08 -1.1969126e-07 1.1423053e-07 -127.80452 0 1702200 -127.80452 -127.80452 5.6814964e-09 5.6882875e-09 2.7383772e-09 8.6178245e-09 -127.80452 0 1702300 -127.80452 -127.80452 -1.7625121e-09 -1.1526999e-09 -3.2059792e-09 -9.2885703e-10 -127.80452 0 1702326 -127.80452 -127.80452 6.1843276e-11 1.1253228e-10 1.5977375e-10 -8.67762e-11 -127.80452 0 Loop time of 1.78941 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.796043151 -127.804521984 -127.804521984 Force two-norm initial, final = 1.31545 9.14137e-13 Force max component initial, final = 1.27333 3.28649e-13 Final line search alpha, max atom move = 1 3.28649e-13 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4094 | 1.4094 | 1.4094 | 0.0 | 78.77 Neigh | 0.12304 | 0.12304 | 0.12304 | 0.0 | 6.88 Comm | 0.066634 | 0.066634 | 0.066634 | 0.0 | 3.72 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.07 Other | | 0.1888 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 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 : 1702326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702326 -127.7031 -127.7031 243.87819 18.030854 -6.5528171 720.15653 -127.7031 0 1702400 -127.71383 -127.71383 -31.335531 -43.62182 -45.071358 -5.3134149 -127.71383 0 1702500 -127.71409 -127.71409 -0.59966369 -5.1743234 -0.72925466 4.104587 -127.71409 0 1702600 -127.71409 -127.71409 -0.051490721 0.40055713 -0.53052018 -0.024509111 -127.71409 0 1702700 -127.71409 -127.71409 -0.071259991 -0.059191285 -0.053255971 -0.10133272 -127.71409 0 1702800 -127.71409 -127.71409 0.01628899 0.0028583998 0.028541754 0.017466817 -127.71409 0 1702900 -127.71409 -127.71409 -0.0035064568 -0.0031955975 -0.0012869283 -0.0060368446 -127.71409 0 1703000 -127.71409 -127.71409 -0.00017140464 -0.00017507756 -0.00029264307 -4.649331e-05 -127.71409 0 1703090 -127.71409 -127.71409 -3.530595e-05 8.6962374e-06 -8.115322e-05 -3.3460867e-05 -127.71409 0 Loop time of 1.40565 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.703097716 -127.714094884 -127.714094884 Force two-norm initial, final = 1.52396 1.81945e-07 Force max component initial, final = 1.48133 1.6701e-07 Final line search alpha, max atom move = 1 1.6701e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 76.62 Neigh | 0.13129 | 0.13129 | 0.13129 | 0.0 | 9.34 Comm | 0.0526 | 0.0526 | 0.0526 | 0.0 | 3.74 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.1437 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 111 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 : 1703090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703090 -127.61213 -127.61213 248.96711 -5.2123517 5.2205853 746.89309 -127.61213 0 1703100 -127.62139 -127.62139 -102.33222 -30.025348 -174.08901 -102.88229 -127.62139 0 1703200 -127.62357 -127.62357 0.34978288 3.0522894 1.5078916 -3.5108323 -127.62357 0 1703300 -127.6236 -127.6236 0.57690052 2.121566 1.5635121 -1.9543766 -127.6236 0 1703400 -127.6236 -127.6236 0.015910808 -0.25520237 -0.0041098832 0.30704468 -127.6236 0 1703500 -127.6236 -127.6236 0.027569065 0.01061346 -0.1794017 0.25149543 -127.6236 0 1703600 -127.6236 -127.6236 0.19263407 0.17376092 0.20813198 0.1960093 -127.6236 0 1703700 -127.6236 -127.6236 0.041447796 0.23024967 0.073117635 -0.17902392 -127.6236 0 1703800 -127.6236 -127.6236 0.066898253 -0.13460261 0.26663456 0.068662818 -127.6236 0 1703900 -127.6236 -127.6236 -0.0010998573 -0.00062493962 -0.0017912119 -0.00088342027 -127.6236 0 1704000 -127.6236 -127.6236 -3.8979545e-06 1.0422248e-05 2.3509277e-06 -2.4467039e-05 -127.6236 0 1704100 -127.6236 -127.6236 -1.154373e-06 -4.8513143e-06 1.4495181e-07 1.2432436e-06 -127.6236 0 1704200 -127.6236 -127.6236 -1.4878535e-07 -9.4861043e-08 -1.016898e-07 -2.498052e-07 -127.6236 0 1704218 -127.6236 -127.6236 -5.03964e-08 -7.6917566e-08 -3.8671978e-08 -3.5599657e-08 -127.6236 0 Loop time of 2.03573 on 1 procs for 1128 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.612129947 -127.623598832 -127.623598832 Force two-norm initial, final = 1.57947 2.03902e-10 Force max component initial, final = 1.53713 1.58405e-10 Final line search alpha, max atom move = 1 1.58405e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5883 | 1.5883 | 1.5883 | 0.0 | 78.02 Neigh | 0.15843 | 0.15843 | 0.15843 | 0.0 | 7.78 Comm | 0.075302 | 0.075302 | 0.075302 | 0.0 | 3.70 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.06 Other | | 0.2122 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51799 ave 51799 max 51799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51799 Ave neighs/atom = 446.543 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 : 1704218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704218 -127.52836 -127.52836 235.7658 -20.007168 9.5227032 717.78185 -127.52836 0 1704300 -127.5386 -127.5386 1.5115401 1.5914887 1.3046666 1.6384649 -127.5386 0 1704400 -127.53879 -127.53879 -0.31654574 -2.2390548 -0.99517883 2.2845964 -127.53879 0 1704500 -127.53879 -127.53879 -0.17914017 0.74225614 -0.095684695 -1.1839919 -127.53879 0 1704600 -127.53879 -127.53879 -0.07967569 -0.039958251 -0.01921478 -0.17985404 -127.53879 0 1704700 -127.53879 -127.53879 -0.013827624 -0.0076217576 -0.018502426 -0.015358688 -127.53879 0 1704798 -127.53879 -127.53879 0.0019852627 0.0044343007 -0.0043567093 0.0058781966 -127.53879 0 Loop time of 1.08154 on 1 procs for 580 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.528361869 -127.538792942 -127.538792942 Force two-norm initial, final = 1.51808 2.25259e-05 Force max component initial, final = 1.47803 1.21036e-05 Final line search alpha, max atom move = 1 1.21036e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80449 | 0.80449 | 0.80449 | 0.0 | 74.38 Neigh | 0.12836 | 0.12836 | 0.12836 | 0.0 | 11.87 Comm | 0.041297 | 0.041297 | 0.041297 | 0.0 | 3.82 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.06 Other | | 0.1066 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51769 ave 51769 max 51769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51769 Ave neighs/atom = 446.284 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 : 1704798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704798 -127.45423 -127.45423 215.48234 -29.130774 13.376537 662.20127 -127.45423 0 1704800 -127.45479 -127.45479 1.9438685 44.834329 44.389104 -83.391828 -127.45479 0 1704900 -127.4629 -127.4629 9.7227606 18.022393 -5.6813629 16.827251 -127.4629 0 1705000 -127.46294 -127.46294 -1.3383472 -0.98873708 -1.0012806 -2.0250239 -127.46294 0 1705100 -127.46295 -127.46295 -0.21297119 -0.50039338 0.096151645 -0.23467183 -127.46295 0 1705200 -127.46295 -127.46295 -0.059778139 0.42641821 -0.25691998 -0.34883265 -127.46295 0 1705300 -127.46295 -127.46295 -0.022924136 -0.052609871 -0.033658103 0.017495567 -127.46295 0 1705400 -127.46295 -127.46295 -0.090256415 -0.12004577 -0.067764295 -0.082959184 -127.46295 0 1705500 -127.46295 -127.46295 -0.0058567993 -0.0034517318 -0.0035798598 -0.010538806 -127.46295 0 1705600 -127.46295 -127.46295 -5.2266091e-05 -0.00033746037 -0.00034687208 0.00052753418 -127.46295 0 1705700 -127.46295 -127.46295 -7.7125813e-07 -8.1455393e-07 -1.2097007e-06 -2.8951975e-07 -127.46295 0 1705800 -127.46295 -127.46295 -5.9542405e-09 -6.140528e-09 -4.3083048e-09 -7.4138886e-09 -127.46295 0 1705900 -127.46295 -127.46295 6.3611202e-11 -1.3108336e-10 -7.4102638e-10 1.0629434e-09 -127.46295 0 1705917 -127.46295 -127.46295 -7.462176e-10 1.1892705e-08 -5.7813279e-09 -8.35003e-09 -127.46295 0 Loop time of 2.07286 on 1 procs for 1119 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 = -127.454228546 -127.46294858 -127.46294858 Force two-norm initial, final = 1.40046 3.26866e-11 Force max component initial, final = 1.36432 2.45169e-11 Final line search alpha, max atom move = 1 2.45169e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5807 | 1.5807 | 1.5807 | 0.0 | 76.26 Neigh | 0.18441 | 0.18441 | 0.18441 | 0.0 | 8.90 Comm | 0.076443 | 0.076443 | 0.076443 | 0.0 | 3.69 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.01 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.06 Other | | 0.2297 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705917 -127.39078 -127.39078 184.29644 -34.407915 13.97733 573.3199 -127.39078 0 1706000 -127.39727 -127.39727 -7.2468169 4.3601026 -23.87057 -2.2299834 -127.39727 0 1706100 -127.39743 -127.39743 0.083079471 -0.46129859 1.3839782 -0.67344122 -127.39743 0 1706200 -127.39743 -127.39743 0.48716238 0.34652114 1.1010522 0.013913817 -127.39743 0 1706300 -127.39744 -127.39744 0.03063456 0.031658198 -0.028486768 0.088732251 -127.39744 0 1706400 -127.39744 -127.39744 0.09119561 0.085109283 0.1172871 0.071190447 -127.39744 0 1706500 -127.39744 -127.39744 -0.0043879254 -0.10202857 -0.038091338 0.12695613 -127.39744 0 1706600 -127.39744 -127.39744 0.002087438 0.00023097373 0.0099101298 -0.0038787896 -127.39744 0 1706700 -127.39744 -127.39744 0.00062298587 0.00064408342 0.00055587591 0.00066899826 -127.39744 0 1706800 -127.39744 -127.39744 4.319262e-09 1.1090665e-08 9.6155641e-11 1.770965e-09 -127.39744 0 1706900 -127.39744 -127.39744 3.3981903e-09 9.2387769e-09 3.0428539e-10 6.5150863e-10 -127.39744 0 1706902 -127.39744 -127.39744 5.8980707e-10 9.7516658e-10 -1.2393296e-09 2.0335842e-09 -127.39744 0 Loop time of 1.88235 on 1 procs for 985 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.39078271 -127.397435262 -127.397435262 Force two-norm initial, final = 1.21403 5.6908e-12 Force max component initial, final = 1.18181 4.19187e-12 Final line search alpha, max atom move = 1 4.19187e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4175 | 1.4175 | 1.4175 | 0.0 | 75.30 Neigh | 0.19305 | 0.19305 | 0.19305 | 0.0 | 10.26 Comm | 0.067815 | 0.067815 | 0.067815 | 0.0 | 3.60 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.07 Other | | 0.2025 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51697 ave 51697 max 51697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51697 Ave neighs/atom = 445.664 Neighbor list builds = 138 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706902 -127.33768 -127.33768 154.05145 -34.988732 11.749953 485.39314 -127.33768 0 1707000 -127.34242 -127.34242 16.028409 10.409284 5.6020343 32.07391 -127.34242 0 1707100 -127.34249 -127.34249 0.06235673 -0.048206858 -0.065021565 0.30029861 -127.34249 0 1707200 -127.34249 -127.34249 0.035394881 0.14213887 -0.59694928 0.56099506 -127.34249 0 1707300 -127.34249 -127.34249 0.017199755 0.03609143 0.003364008 0.012143826 -127.34249 0 1707400 -127.34249 -127.34249 0.0031791695 0.0032317217 0.0065899053 -0.0002841184 -127.34249 0 1707439 -127.34249 -127.34249 -0.00055097388 -0.0010952801 -0.00097810449 0.00042046293 -127.34249 0 Loop time of 1.05434 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.337684459 -127.342487566 -127.342487566 Force two-norm initial, final = 1.02852 4.66186e-06 Force max component initial, final = 1.00102 2.25977e-06 Final line search alpha, max atom move = 1 2.25977e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77464 | 0.77464 | 0.77464 | 0.0 | 73.47 Neigh | 0.13246 | 0.13246 | 0.13246 | 0.0 | 12.56 Comm | 0.04126 | 0.04126 | 0.04126 | 0.0 | 3.91 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.06 Other | | 0.1052 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51681 ave 51681 max 51681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51681 Ave neighs/atom = 445.526 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 : 1707439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707439 -127.29469 -127.29469 122.06036 -35.065542 8.4656155 392.781 -127.29469 0 1707500 -127.29778 -127.29778 9.5315159 17.498501 -2.9193169 14.015364 -127.29778 0 1707600 -127.2979 -127.2979 -1.2194677 -3.1415271 -1.553363 1.0364871 -127.2979 0 1707700 -127.2979 -127.2979 -0.22738833 -0.4303825 -0.11386623 -0.13791625 -127.2979 0 1707800 -127.2979 -127.2979 -0.048213521 -0.012678639 -0.72948704 0.59752511 -127.2979 0 1707900 -127.2979 -127.2979 -0.031381048 -0.040485086 -0.043306822 -0.010351236 -127.2979 0 1708000 -127.2979 -127.2979 0.0034637594 0.0042131551 -0.00026007087 0.006438194 -127.2979 0 1708100 -127.2979 -127.2979 0.00017360415 0.00060209521 -0.0031851897 0.0031039069 -127.2979 0 1708165 -127.2979 -127.2979 -0.00031861934 -0.00057862314 -0.0011856973 0.00080846244 -127.2979 0 Loop time of 1.33247 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.294692722 -127.297898904 -127.297898904 Force two-norm initial, final = 0.83351 5.27856e-06 Force max component initial, final = 0.810344 2.44692e-06 Final line search alpha, max atom move = 1 2.44692e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 75.94 Neigh | 0.13394 | 0.13394 | 0.13394 | 0.0 | 10.05 Comm | 0.050974 | 0.050974 | 0.050974 | 0.0 | 3.83 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.06 Other | | 0.1346 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51639 ave 51639 max 51639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51639 Ave neighs/atom = 445.164 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708165 -127.26139 -127.26139 95.065834 -28.802472 7.6182665 306.38171 -127.26139 0 1708200 -127.26325 -127.26325 -34.873868 -68.71456 -21.210759 -14.696285 -127.26325 0 1708300 -127.26335 -127.26335 0.37516187 0.24915226 0.68540341 0.19092994 -127.26335 0 1708400 -127.26336 -127.26336 0.073945181 -0.26884594 -0.015042925 0.50572441 -127.26336 0 1708500 -127.26336 -127.26336 -0.0029250448 -0.036943189 0.010561012 0.017607042 -127.26336 0 1708600 -127.26336 -127.26336 -0.0023013514 -0.01823848 0.005799968 0.0055344573 -127.26336 0 1708700 -127.26336 -127.26336 -0.00046456441 0.0039254937 0.0010626242 -0.0063818111 -127.26336 0 1708800 -127.26336 -127.26336 -0.0006298867 -0.0007418798 -0.000574768 -0.00057301231 -127.26336 0 1708811 -127.26336 -127.26336 0.00064960493 -0.0019848451 -0.00019556647 0.0041292263 -127.26336 0 Loop time of 1.16828 on 1 procs for 646 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.261394976 -127.263357867 -127.263357867 Force two-norm initial, final = 0.650314 9.64496e-06 Force max component initial, final = 0.632299 8.52175e-06 Final line search alpha, max atom move = 1 8.52175e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.895 | 0.895 | 0.895 | 0.0 | 76.61 Neigh | 0.10847 | 0.10847 | 0.10847 | 0.0 | 9.28 Comm | 0.044639 | 0.044639 | 0.044639 | 0.0 | 3.82 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.07 Other | | 0.1191 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51603 ave 51603 max 51603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51603 Ave neighs/atom = 444.853 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 : 1708811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708811 -127.23747 -127.23747 69.718695 -18.752836 7.008609 220.90031 -127.23747 0 1708900 -127.23849 -127.23849 -0.74346537 -2.4185888 0.32368756 -0.13549486 -127.23849 0 1709000 -127.2385 -127.2385 -0.11767961 -0.12748894 -0.083276722 -0.14227316 -127.2385 0 1709100 -127.2385 -127.2385 -0.096268222 -0.11606393 -0.074999171 -0.09774156 -127.2385 0 1709200 -127.2385 -127.2385 -0.004449732 -0.010261015 0.047148139 -0.050236319 -127.2385 0 1709300 -127.2385 -127.2385 -0.0082268245 -0.014797078 -0.0026825256 -0.0072008695 -127.2385 0 1709400 -127.2385 -127.2385 -4.595332e-05 2.1238654e-05 -5.0997914e-05 -0.0001081007 -127.2385 0 1709500 -127.2385 -127.2385 -2.3543802e-07 -3.2251977e-07 -3.5644753e-07 -2.7346768e-08 -127.2385 0 1709600 -127.2385 -127.2385 -1.5728659e-07 -8.0853606e-08 -2.3841936e-07 -1.5258681e-07 -127.2385 0 1709700 -127.2385 -127.2385 5.1363708e-09 -1.0317867e-08 4.6033122e-09 2.1123667e-08 -127.2385 0 1709729 -127.2385 -127.2385 8.7793688e-09 1.8497896e-08 9.7738162e-09 -1.9336061e-09 -127.2385 0 Loop time of 1.60706 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.237466805 -127.238499877 -127.238499877 Force two-norm initial, final = 0.46855 4.39122e-11 Force max component initial, final = 0.456004 3.81931e-11 Final line search alpha, max atom move = 1 3.81931e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2871 | 1.2871 | 1.2871 | 0.0 | 80.09 Neigh | 0.088305 | 0.088305 | 0.088305 | 0.0 | 5.49 Comm | 0.058483 | 0.058483 | 0.058483 | 0.0 | 3.64 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.07 Other | | 0.1718 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51568 ave 51568 max 51568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51568 Ave neighs/atom = 444.552 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 : 1709729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709729 -127.22254 -127.22254 42.057847 -14.393693 3.6327649 136.93447 -127.22254 0 1709800 -127.22293 -127.22293 0.068857264 -6.3347461 -1.6851679 8.2264858 -127.22293 0 1709900 -127.22295 -127.22295 0.29893898 1.4513865 -1.4131225 0.85855296 -127.22295 0 1710000 -127.22295 -127.22295 0.079827562 -0.27735627 0.42769416 0.089144805 -127.22295 0 1710100 -127.22295 -127.22295 0.16857541 0.015765146 0.38207506 0.10788603 -127.22295 0 1710200 -127.22295 -127.22295 0.054560733 0.068119916 0.049436535 0.046125749 -127.22295 0 1710300 -127.22295 -127.22295 0.0010117341 -0.0023851027 -0.00051471624 0.0059350212 -127.22295 0 1710400 -127.22295 -127.22295 -0.0031265788 0.0010972465 0.0036976701 -0.014174653 -127.22295 0 1710491 -127.22295 -127.22295 -3.2615304e-05 -3.7619772e-05 -2.1053826e-05 -3.9172316e-05 -127.22295 0 Loop time of 1.34698 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.222544538 -127.222947815 -127.222947815 Force two-norm initial, final = 0.290931 6.30067e-07 Force max component initial, final = 0.282728 1.03856e-07 Final line search alpha, max atom move = 1 1.03856e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 80.22 Neigh | 0.071601 | 0.071601 | 0.071601 | 0.0 | 5.32 Comm | 0.049327 | 0.049327 | 0.049327 | 0.0 | 3.66 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.07 Other | | 0.1444 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51560 ave 51560 max 51560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51560 Ave neighs/atom = 444.483 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 : 1710491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710491 -127.21649 -127.21649 18.351733 -3.1624982 1.5318933 56.685803 -127.21649 0 1710500 -127.21654 -127.21654 -21.9737 -6.5398964 -45.199423 -14.18178 -127.21654 0 1710600 -127.21656 -127.21656 -0.12158721 -0.10604173 -0.092944567 -0.16577534 -127.21656 0 1710700 -127.21656 -127.21656 -0.012495795 -0.039510627 0.032392332 -0.03036909 -127.21656 0 1710800 -127.21656 -127.21656 -0.042454934 -0.039610528 -0.019047386 -0.068706888 -127.21656 0 1710900 -127.21656 -127.21656 0.0018975332 0.0024210352 0.0016129047 0.0016586596 -127.21656 0 1710944 -127.21656 -127.21656 0.0071451123 0.020669425 0.01218599 -0.011420078 -127.21656 0 Loop time of 0.786553 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.216487983 -127.216557493 -127.216557493 Force two-norm initial, final = 0.119936 5.52698e-05 Force max component initial, final = 0.117053 4.26834e-05 Final line search alpha, max atom move = 1 4.26834e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6379 | 0.6379 | 0.6379 | 0.0 | 81.10 Neigh | 0.033708 | 0.033708 | 0.033708 | 0.0 | 4.29 Comm | 0.028661 | 0.028661 | 0.028661 | 0.0 | 3.64 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.07 Other | | 0.08565 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51523 ave 51523 max 51523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51523 Ave neighs/atom = 444.164 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 : 1710944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710944 -127.21924 -127.21924 -6.0710309 4.3824983 -0.51210594 -22.083485 -127.21924 0 1711000 -127.21925 -127.21925 0.44629623 0.30095721 0.50143274 0.53649873 -127.21925 0 1711100 -127.21925 -127.21925 -0.0082621595 -0.022524488 0.0023325338 -0.0045945247 -127.21925 0 1711200 -127.21925 -127.21925 -0.0016553876 -0.00091517123 -0.0030363107 -0.0010146809 -127.21925 0 1711300 -127.21925 -127.21925 -0.00031930885 -0.00036762809 -0.00036868344 -0.00022161502 -127.21925 0 1711400 -127.21925 -127.21925 -2.8165102e-07 -2.9245331e-07 -2.8892645e-07 -2.635733e-07 -127.21925 0 1711500 -127.21925 -127.21925 -2.4252458e-11 5.7039912e-10 -1.6977687e-10 -4.7337963e-10 -127.21925 0 1711504 -127.21925 -127.21925 1.5712771e-10 2.0864897e-10 -3.5267876e-10 6.1541293e-10 -127.21925 0 Loop time of 0.932498 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.219237602 -127.219248694 -127.219248694 Force two-norm initial, final = 0.0475742 4.62704e-12 Force max component initial, final = 0.0456035 1.27086e-12 Final line search alpha, max atom move = 1 1.27086e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77751 | 0.77751 | 0.77751 | 0.0 | 83.38 Neigh | 0.017294 | 0.017294 | 0.017294 | 0.0 | 1.85 Comm | 0.033491 | 0.033491 | 0.033491 | 0.0 | 3.59 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.07 Other | | 0.1034 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51550 ave 51550 max 51550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51550 Ave neighs/atom = 444.397 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 : 1711504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711504 -127.23077 -127.23077 -29.868822 8.8097382 0.21387416 -98.63008 -127.23077 0 1711600 -127.23099 -127.23099 0.60649062 -1.7110934 2.4113654 1.1191999 -127.23099 0 1711700 -127.231 -127.231 0.49041245 0.43391812 0.61939148 0.41792775 -127.231 0 1711800 -127.231 -127.231 -0.21230595 -0.50851587 -0.011757349 -0.11664464 -127.231 0 1711900 -127.231 -127.231 0.0011372563 0.005833367 -0.01363051 0.011208912 -127.231 0 1711957 -127.231 -127.231 -0.012326335 -0.012137218 -0.023655129 -0.0011866573 -127.231 0 Loop time of 0.818569 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.230774392 -127.23099787 -127.23099787 Force two-norm initial, final = 0.209216 6.27802e-05 Force max component initial, final = 0.203672 4.8844e-05 Final line search alpha, max atom move = 1 4.8844e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64039 | 0.64039 | 0.64039 | 0.0 | 78.23 Neigh | 0.060169 | 0.060169 | 0.060169 | 0.0 | 7.35 Comm | 0.030661 | 0.030661 | 0.030661 | 0.0 | 3.75 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.07 Other | | 0.08671 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51542 ave 51542 max 51542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51542 Ave neighs/atom = 444.328 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 : 1711957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711957 -127.25127 -127.25127 -51.795829 18.58776 -1.2818597 -172.69339 -127.25127 0 1712000 -127.25192 -127.25192 3.0890578 -2.2763843 12.340978 -0.79741988 -127.25192 0 1712100 -127.25196 -127.25196 -0.0049701888 0.28931259 -0.070991835 -0.23323132 -127.25196 0 1712200 -127.25196 -127.25196 0.04098264 0.068338406 0.036601626 0.018007887 -127.25196 0 1712300 -127.25196 -127.25196 0.020196204 0.05477245 0.031829157 -0.026012995 -127.25196 0 1712374 -127.25196 -127.25196 0.019231491 0.0212389 0.015648589 0.020806986 -127.25196 0 Loop time of 0.787629 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.251268294 -127.25196329 -127.25196329 Force two-norm initial, final = 0.36698 7.82063e-05 Force max component initial, final = 0.356581 4.38471e-05 Final line search alpha, max atom move = 1 4.38471e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57936 | 0.57936 | 0.57936 | 0.0 | 73.56 Neigh | 0.097805 | 0.097805 | 0.097805 | 0.0 | 12.42 Comm | 0.03124 | 0.03124 | 0.03124 | 0.0 | 3.97 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.06 Other | | 0.07863 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51534 ave 51534 max 51534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51534 Ave neighs/atom = 444.259 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712374 -127.28098 -127.28098 -78.460009 19.897306 -7.6175765 -247.65976 -127.28098 0 1712400 -127.28228 -127.28228 -3.7569458 -3.3824707 -2.9137149 -4.9746519 -127.28228 0 1712500 -127.28242 -127.28242 -0.19336325 -1.199711 2.8332631 -2.2136419 -127.28242 0 1712600 -127.28243 -127.28243 -0.2915716 -0.2505244 0.110995 -0.73518542 -127.28243 0 1712700 -127.28243 -127.28243 0.13104676 -0.083212969 0.17953553 0.29681773 -127.28243 0 1712800 -127.28243 -127.28243 0.011243159 -0.014320184 0.0084147213 0.039634939 -127.28243 0 1712900 -127.28243 -127.28243 0.00020982362 0.00018393078 0.00023339854 0.00021214155 -127.28243 0 1713000 -127.28243 -127.28243 1.5891467e-06 1.0498095e-05 -7.2802454e-06 1.5495909e-06 -127.28243 0 1713100 -127.28243 -127.28243 -1.0489482e-06 -3.8556919e-06 -4.90474e-06 5.6135874e-06 -127.28243 0 1713154 -127.28243 -127.28243 3.3665157e-08 -3.6474667e-07 3.3039589e-07 1.3534625e-07 -127.28243 0 Loop time of 1.41332 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.280980199 -127.282429559 -127.282429559 Force two-norm initial, final = 0.525109 1.07677e-09 Force max component initial, final = 0.511294 7.5283e-10 Final line search alpha, max atom move = 1 7.5283e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 77.24 Neigh | 0.11917 | 0.11917 | 0.11917 | 0.0 | 8.43 Comm | 0.053797 | 0.053797 | 0.053797 | 0.0 | 3.81 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.07 Other | | 0.1474 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51598 ave 51598 max 51598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51598 Ave neighs/atom = 444.81 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713154 -127.32026 -127.32026 -100.51694 25.760145 -8.0667917 -319.24418 -127.32026 0 1713200 -127.32259 -127.32259 -1.8972156 0.53538698 -2.8798695 -3.3471644 -127.32259 0 1713300 -127.32272 -127.32272 -0.18701167 -0.32539627 -0.65770956 0.42207083 -127.32272 0 1713400 -127.32272 -127.32272 0.076225038 0.62433329 -0.39153803 -0.0041201437 -127.32272 0 1713500 -127.32272 -127.32272 0.0326415 0.060548782 0.04005347 -0.0026777516 -127.32272 0 1713600 -127.32272 -127.32272 1.1014124e-05 -0.0004010321 0.00080938002 -0.00037530555 -127.32272 0 1713700 -127.32272 -127.32272 -2.2532303e-07 -1.8972655e-07 -2.502371e-07 -2.3600545e-07 -127.32272 0 1713800 -127.32272 -127.32272 9.1430009e-09 -4.1100488e-09 1.573043e-08 1.5808621e-08 -127.32272 0 1713824 -127.32272 -127.32272 7.480897e-09 -4.9085019e-09 -5.7293854e-09 3.3080578e-08 -127.32272 0 Loop time of 1.46685 on 1 procs for 670 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 = -127.320264414 -127.322722831 -127.322722831 Force two-norm initial, final = 0.676822 7.15939e-11 Force max component initial, final = 0.658926 6.82788e-11 Final line search alpha, max atom move = 1 6.82788e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 76.40 Neigh | 0.14247 | 0.14247 | 0.14247 | 0.0 | 9.71 Comm | 0.05752 | 0.05752 | 0.05752 | 0.0 | 3.92 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.06 Other | | 0.1452 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51606 ave 51606 max 51606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51606 Ave neighs/atom = 444.879 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 : 1713824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713824 -127.3695 -127.3695 -124.36247 27.599997 -11.104871 -389.58253 -127.3695 0 1713900 -127.37313 -127.37313 -11.62051 -3.5026551 -1.4115147 -29.947359 -127.37313 0 1714000 -127.37324 -127.37324 -5.6726826 -7.9769531 -5.439968 -3.6011268 -127.37324 0 1714100 -127.37324 -127.37324 -0.1231764 0.23843807 -0.45423997 -0.15372732 -127.37324 0 1714200 -127.37324 -127.37324 0.0039128698 0.003376294 0.0038970639 0.0044652514 -127.37324 0 1714300 -127.37324 -127.37324 -3.516531e-05 -0.00030815913 6.533471e-05 0.00013732849 -127.37324 0 1714400 -127.37324 -127.37324 -2.0823447e-06 3.2093461e-06 4.3439314e-05 -5.2895694e-05 -127.37324 0 1714404 -127.37324 -127.37324 3.6194784e-08 -1.2839499e-05 -5.9043466e-06 1.885243e-05 -127.37324 0 Loop time of 1.33569 on 1 procs for 580 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 = -127.369501364 -127.373237505 -127.373237505 Force two-norm initial, final = 0.825412 2.26722e-07 Force max component initial, final = 0.803863 5.26214e-08 Final line search alpha, max atom move = 1 5.26214e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97551 | 0.97551 | 0.97551 | 0.0 | 73.03 Neigh | 0.15854 | 0.15854 | 0.15854 | 0.0 | 11.87 Comm | 0.061993 | 0.061993 | 0.061993 | 0.0 | 4.64 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.1388 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51628 ave 51628 max 51628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51628 Ave neighs/atom = 445.069 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 : 1714404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714404 -127.42905 -127.42905 -144.7306 29.700667 -10.764544 -453.12792 -127.42905 0 1714500 -127.43415 -127.43415 -7.5710667 -4.8259198 -13.558831 -4.3284491 -127.43415 0 1714600 -127.43425 -127.43425 -3.7773807 -5.2690915 -4.7213 -1.3417507 -127.43425 0 1714700 -127.43426 -127.43426 0.15513466 2.0316749 -0.5699257 -0.99634523 -127.43426 0 1714800 -127.43426 -127.43426 -5.5210725e-05 0.00089797906 -0.0013148254 0.00025121422 -127.43426 0 1714900 -127.43426 -127.43426 -9.6882531e-06 -3.5305438e-05 -2.5294356e-05 3.1535035e-05 -127.43426 0 1715000 -127.43426 -127.43426 -5.6230707e-06 -4.7213184e-06 -4.9863133e-06 -7.1615802e-06 -127.43426 0 1715100 -127.43426 -127.43426 3.3373009e-08 1.4261217e-08 4.4743049e-08 4.1114763e-08 -127.43426 0 1715191 -127.43426 -127.43426 1.2638968e-10 4.1141897e-10 2.7933058e-10 -3.1158052e-10 -127.43426 0 Loop time of 1.75439 on 1 procs for 787 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 = -127.429045936 -127.434255767 -127.434255767 Force two-norm initial, final = 0.959907 4.78788e-12 Force max component initial, final = 0.934637 1.43431e-12 Final line search alpha, max atom move = 1 1.43431e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3243 | 1.3243 | 1.3243 | 0.0 | 75.49 Neigh | 0.1773 | 0.1773 | 0.1773 | 0.0 | 10.11 Comm | 0.074717 | 0.074717 | 0.074717 | 0.0 | 4.26 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.05 Other | | 0.1769 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 136 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715191 -127.49887 -127.49887 -167.81373 24.348937 -11.681599 -516.10852 -127.49887 0 1715200 -127.50378 -127.50378 -142.36733 -47.784679 24.024287 -403.3416 -127.50378 0 1715300 -127.50571 -127.50571 -4.3121543 -4.5313139 -1.011845 -7.3933039 -127.50571 0 1715400 -127.50575 -127.50575 0.39134365 1.6411702 -2.0251924 1.5580532 -127.50575 0 1715500 -127.50575 -127.50575 0.67035991 0.62903027 0.99467728 0.38737218 -127.50575 0 1715600 -127.50575 -127.50575 -0.0047402872 -0.013331209 0.047332716 -0.048222368 -127.50575 0 1715700 -127.50575 -127.50575 -0.00097702701 0.00024754425 -0.0043904401 0.0012118148 -127.50575 0 1715800 -127.50575 -127.50575 -0.00013580591 -0.00040630275 -4.8974485e-05 4.7859495e-05 -127.50575 0 1715900 -127.50575 -127.50575 -2.4392301e-07 -4.0753633e-05 7.6897659e-06 3.2332098e-05 -127.50575 0 1715908 -127.50575 -127.50575 -7.9459955e-05 -7.3967083e-05 -8.3482493e-05 -8.0930288e-05 -127.50575 0 Loop time of 1.648 on 1 procs for 717 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 = -127.498865484 -127.505748247 -127.505748247 Force two-norm initial, final = 1.09205 4.07737e-07 Force max component initial, final = 1.06409 1.72045e-07 Final line search alpha, max atom move = 1 1.72045e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.175 | 1.175 | 1.175 | 0.0 | 71.30 Neigh | 0.24152 | 0.24152 | 0.24152 | 0.0 | 14.66 Comm | 0.064685 | 0.064685 | 0.064685 | 0.0 | 3.93 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.06 Other | | 0.1657 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51770 ave 51770 max 51770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51770 Ave neighs/atom = 446.293 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715908 -127.57844 -127.57844 -185.82815 19.193101 -8.6090415 -568.06852 -127.57844 0 1716000 -127.58666 -127.58666 -6.6780185 -4.4293724 -27.19917 11.594487 -127.58666 0 1716100 -127.5869 -127.5869 -3.2233523 16.021563 -10.822467 -14.869153 -127.5869 0 1716200 -127.58694 -127.58694 -3.2880324 -2.5524349 -2.7596444 -4.5520178 -127.58694 0 1716300 -127.58694 -127.58694 -0.79179745 1.1182899 -2.451109 -1.0425732 -127.58694 0 1716400 -127.58694 -127.58694 0.0093525668 -0.16010338 0.16110926 0.027051826 -127.58694 0 1716500 -127.58694 -127.58694 0.062145219 0.27971255 -0.07794156 -0.015335332 -127.58694 0 1716600 -127.58694 -127.58694 0.015248638 0.065597305 -0.13312837 0.11327698 -127.58694 0 1716700 -127.58694 -127.58694 0.002173709 0.010276578 -0.00088867549 -0.002866776 -127.58694 0 1716800 -127.58694 -127.58694 1.5480704e-06 -3.4411889e-06 5.2253951e-06 2.8600049e-06 -127.58694 0 1716900 -127.58694 -127.58694 1.3141511e-05 2.5238611e-05 1.8516663e-06 1.2334254e-05 -127.58694 0 1717000 -127.58694 -127.58694 2.8998092e-08 2.8355987e-08 3.3305445e-08 2.5332845e-08 -127.58694 0 1717056 -127.58694 -127.58694 -1.2370563e-08 -2.6676593e-08 1.1515456e-07 -1.2558966e-07 -127.58694 0 Loop time of 2.46903 on 1 procs for 1148 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 = -127.578444343 -127.586941958 -127.586941958 Force two-norm initial, final = 1.20114 3.6062e-10 Force max component initial, final = 1.17064 2.58816e-10 Final line search alpha, max atom move = 1 2.58816e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7776 | 1.7776 | 1.7776 | 0.0 | 71.99 Neigh | 0.36645 | 0.36645 | 0.36645 | 0.0 | 14.84 Comm | 0.097351 | 0.097351 | 0.097351 | 0.0 | 3.94 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.01 Modify | 0.0013833 | 0.0013833 | 0.0013833 | 0.0 | 0.06 Other | | 0.226 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51772 ave 51772 max 51772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51772 Ave neighs/atom = 446.31 Neighbor list builds = 276 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717056 -127.6658 -127.6658 -197.49565 10.057158 -5.7395454 -596.80455 -127.6658 0 1717100 -127.67489 -127.67489 -23.305039 -65.045613 -4.2367023 -0.63280103 -127.67489 0 1717200 -127.67541 -127.67541 -1.7661937 -5.3840474 -12.487811 12.573277 -127.67541 0 1717300 -127.67543 -127.67543 0.8540739 -1.0129696 -0.74187588 4.3170672 -127.67543 0 1717400 -127.67543 -127.67543 -0.11000452 0.1018858 -0.26105985 -0.1708395 -127.67543 0 1717500 -127.67543 -127.67543 -0.0059556031 -0.020190166 -0.039882719 0.042206076 -127.67543 0 1717600 -127.67543 -127.67543 0.0020661123 0.0015775645 0.0031319805 0.0014887918 -127.67543 0 1717700 -127.67543 -127.67543 -3.9825724e-05 1.5115558e-05 -6.3626454e-05 -7.0966275e-05 -127.67543 0 1717800 -127.67543 -127.67543 7.9783696e-09 6.8428588e-08 4.6619052e-08 -9.1112531e-08 -127.67543 0 1717900 -127.67543 -127.67543 3.5968746e-09 6.0281663e-09 3.1967408e-09 1.5657167e-09 -127.67543 0 1717926 -127.67543 -127.67543 -3.1268436e-10 -1.0920742e-09 -6.4827908e-10 8.0230017e-10 -127.67543 0 Loop time of 1.59115 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.665797723 -127.675428639 -127.675428639 Force two-norm initial, final = 1.26185 4.66874e-12 Force max component initial, final = 1.2292 2.24779e-12 Final line search alpha, max atom move = 1 2.24779e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2124 | 1.2124 | 1.2124 | 0.0 | 76.20 Neigh | 0.15303 | 0.15303 | 0.15303 | 0.0 | 9.62 Comm | 0.06073 | 0.06073 | 0.06073 | 0.0 | 3.82 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.06 Other | | 0.1637 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717926 -127.75672 -127.75672 -201.07557 -6.3070156 1.2095603 -598.12927 -127.75672 0 1718000 -127.76639 -127.76639 59.856191 35.421976 82.847068 61.29953 -127.76639 0 1718100 -127.76655 -127.76655 -0.67479438 2.8688074 -1.3112919 -3.5818986 -127.76655 0 1718200 -127.76655 -127.76655 -1.6006509 -1.5164673 -1.3270193 -1.9584661 -127.76655 0 1718300 -127.76656 -127.76656 0.060807762 -0.15497592 0.055110929 0.28228828 -127.76656 0 1718400 -127.76656 -127.76656 0.03923392 0.046274499 0.03894778 0.03247948 -127.76656 0 1718500 -127.76656 -127.76656 0.0032940285 0.0051389871 -0.019602067 0.024345165 -127.76656 0 1718600 -127.76656 -127.76656 0.0036113735 0.0038140341 0.004041514 0.0029785724 -127.76656 0 1718700 -127.76656 -127.76656 -6.9040666e-06 5.8816315e-05 8.4888525e-05 -0.00016441704 -127.76656 0 1718800 -127.76656 -127.76656 -6.9670573e-08 2.0594014e-07 -1.1077469e-06 6.9279508e-07 -127.76656 0 1718900 -127.76656 -127.76656 -4.3406933e-09 -5.5760168e-09 -4.6541606e-09 -2.7919025e-09 -127.76656 0 1719000 -127.76656 -127.76656 4.2351366e-09 4.9894834e-09 2.3354935e-09 5.3804331e-09 -127.76656 0 1719004 -127.76656 -127.76656 -1.0842552e-09 -3.0828571e-10 -5.0875338e-09 2.1430538e-09 -127.76656 0 Loop time of 1.94756 on 1 procs for 1078 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.756716592 -127.766555045 -127.766555045 Force two-norm initial, final = 1.26479 1.15791e-11 Force max component initial, final = 1.23125 1.04676e-11 Final line search alpha, max atom move = 1 1.04676e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5212 | 1.5212 | 1.5212 | 0.0 | 78.11 Neigh | 0.1428 | 0.1428 | 0.1428 | 0.0 | 7.33 Comm | 0.074103 | 0.074103 | 0.074103 | 0.0 | 3.80 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.02 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.06 Other | | 0.2079 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51811 ave 51811 max 51811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51811 Ave neighs/atom = 446.647 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719004 -127.84392 -127.84392 -190.18378 -29.308244 13.24018 -554.48328 -127.84392 0 1719100 -127.85229 -127.85229 -21.772605 -34.437636 -33.073147 2.1929673 -127.85229 0 1719200 -127.85245 -127.85245 -0.39552993 -0.28163217 -0.25734719 -0.64761042 -127.85245 0 1719300 -127.85246 -127.85246 -0.11855294 -0.13679611 0.081221733 -0.30008443 -127.85246 0 1719400 -127.85246 -127.85246 -0.0014276658 0.020951807 -0.02154759 -0.0036872147 -127.85246 0 1719500 -127.85246 -127.85246 -0.0001544587 -0.0002966456 0.00048563625 -0.00065236675 -127.85246 0 1719600 -127.85246 -127.85246 -5.2878299e-05 -9.1109119e-05 4.4588991e-05 -0.00011211477 -127.85246 0 1719700 -127.85246 -127.85246 -2.0537092e-07 -2.7574491e-07 9.55252e-09 -3.4992036e-07 -127.85246 0 1719800 -127.85246 -127.85246 -5.8078035e-10 -1.0085837e-08 -1.7548798e-08 2.5892294e-08 -127.85246 0 1719823 -127.85246 -127.85246 -1.1060952e-08 -3.4991838e-09 -1.3546655e-08 -1.6137016e-08 -127.85246 0 Loop time of 1.47027 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.84392227 -127.852455641 -127.852455641 Force two-norm initial, final = 1.17451 4.43761e-11 Force max component initial, final = 1.14079 3.32032e-11 Final line search alpha, max atom move = 1 3.32032e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 77.30 Neigh | 0.12392 | 0.12392 | 0.12392 | 0.0 | 8.43 Comm | 0.056082 | 0.056082 | 0.056082 | 0.0 | 3.81 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.06 Other | | 0.1526 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 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 : 1719823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719823 -127.9166 -127.9166 -157.90391 -56.650678 30.314013 -447.37506 -127.9166 0 1719900 -127.92195 -127.92195 7.9644783 -1.6410325 5.4089712 20.125496 -127.92195 0 1720000 -127.92212 -127.92212 1.6807027 -3.7108339 5.4128443 3.3400975 -127.92212 0 1720100 -127.92212 -127.92212 -0.024990759 -0.70010532 0.55330034 0.0718327 -127.92212 0 1720200 -127.92212 -127.92212 0.013170597 -0.044520859 0.50027169 -0.41623904 -127.92212 0 1720300 -127.92212 -127.92212 -0.0008792629 0.0063914683 -0.00010185121 -0.0089274058 -127.92212 0 1720400 -127.92212 -127.92212 -5.6081085e-05 0.00051363771 -0.00020344008 -0.00047844088 -127.92212 0 1720500 -127.92212 -127.92212 -1.3694496e-06 -7.8193936e-07 -1.6640562e-06 -1.6623531e-06 -127.92212 0 1720597 -127.92212 -127.92212 -5.627385e-10 -4.4498909e-11 -2.26707e-09 6.2335343e-10 -127.92212 0 Loop time of 1.43364 on 1 procs for 774 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.916601298 -127.922124345 -127.922124345 Force two-norm initial, final = 0.955607 4.24327e-11 Force max component initial, final = 0.919981 9.65714e-12 Final line search alpha, max atom move = 1 9.65714e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0897 | 1.0897 | 1.0897 | 0.0 | 76.01 Neigh | 0.14061 | 0.14061 | 0.14061 | 0.0 | 9.81 Comm | 0.054768 | 0.054768 | 0.054768 | 0.0 | 3.82 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.06 Other | | 0.1475 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51875 ave 51875 max 51875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51875 Ave neighs/atom = 447.198 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720597 -127.96215 -127.96215 -96.154403 -77.161835 59.020361 -270.32174 -127.96215 0 1720600 -127.96233 -127.96233 39.573415 82.84673 -126.09182 161.96533 -127.96233 0 1720700 -127.96411 -127.96411 0.71084369 -3.3026081 4.5329053 0.90223384 -127.96411 0 1720800 -127.96415 -127.96415 -0.27726028 -0.4109278 -0.087186265 -0.33366678 -127.96415 0 1720900 -127.96415 -127.96415 -0.007416955 0.020207611 -0.06560746 0.023148983 -127.96415 0 1721000 -127.96415 -127.96415 0.023063877 -0.077193408 0.11207369 0.03431135 -127.96415 0 1721100 -127.96415 -127.96415 -7.5785809e-05 -3.9623817e-05 -0.00012932485 -5.8408763e-05 -127.96415 0 1721200 -127.96415 -127.96415 9.3721648e-06 3.2256868e-05 -1.05776e-05 6.4372269e-06 -127.96415 0 1721300 -127.96415 -127.96415 -1.1798456e-07 4.4862793e-07 -6.5154687e-07 -1.5103474e-07 -127.96415 0 1721344 -127.96415 -127.96415 1.7763849e-08 -1.1458726e-07 -1.0095579e-08 1.7797439e-07 -127.96415 0 Loop time of 1.35864 on 1 procs for 747 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.962152516 -127.964149301 -127.964149301 Force two-norm initial, final = 0.606067 4.36898e-10 Force max component initial, final = 0.555679 3.65868e-10 Final line search alpha, max atom move = 1 3.65868e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0396 | 1.0396 | 1.0396 | 0.0 | 76.52 Neigh | 0.12767 | 0.12767 | 0.12767 | 0.0 | 9.40 Comm | 0.051435 | 0.051435 | 0.051435 | 0.0 | 3.79 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.07 Other | | 0.1388 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 Neighbor list builds = 114 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721344 -127.9724 -127.9724 -22.528336 -100.25139 85.198584 -52.5322 -127.9724 0 1721400 -127.9725 -127.9725 0.087917035 1.4523077 -2.224829 1.0362724 -127.9725 0 1721500 -127.9725 -127.9725 0.011412868 -0.017411544 0.036450468 0.015199681 -127.9725 0 1721600 -127.9725 -127.9725 -0.060786208 -0.018199384 -0.11904086 -0.045118379 -127.9725 0 1721700 -127.9725 -127.9725 0.00025082977 9.5322702e-05 -0.00023734396 0.00089451056 -127.9725 0 1721777 -127.9725 -127.9725 1.5036353e-07 3.1176777e-05 -9.7179389e-06 -2.1007747e-05 -127.9725 0 Loop time of 0.757676 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 = -127.972403261 -127.972499876 -127.972499876 Force two-norm initial, final = 0.292346 8.46323e-08 Force max component initial, final = 0.206034 6.40794e-08 Final line search alpha, max atom move = 1 6.40794e-08 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61221 | 0.61221 | 0.61221 | 0.0 | 80.80 Neigh | 0.035425 | 0.035425 | 0.035425 | 0.0 | 4.68 Comm | 0.027467 | 0.027467 | 0.027467 | 0.0 | 3.63 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.07 Other | | 0.08198 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 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 : 1721777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721777 -127.94919 -127.94919 51.347615 -109.62292 104.51651 159.14925 -127.94919 0 1721800 -127.94978 -127.94978 3.1506368 41.345932 -17.186105 -14.707916 -127.94978 0 1721900 -127.94987 -127.94987 3.3970428 5.2551033 -3.0198153 7.9558405 -127.94987 0 1722000 -127.94987 -127.94987 -0.38213093 0.35216066 -1.6243285 0.12577505 -127.94987 0 1722100 -127.94987 -127.94987 0.0085742591 -0.027955258 0.12947859 -0.075800556 -127.94987 0 1722200 -127.94987 -127.94987 -0.0016270013 0.0022467428 -0.0020808089 -0.0050469377 -127.94987 0 1722220 -127.94987 -127.94987 -0.017223401 -0.025171544 0.0038119262 -0.030310585 -127.94987 0 Loop time of 0.856208 on 1 procs for 443 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 = -127.949189806 -127.949869055 -127.949869055 Force two-norm initial, final = 0.458833 8.46513e-05 Force max component initial, final = 0.327063 6.22876e-05 Final line search alpha, max atom move = 1 6.22876e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63532 | 0.63532 | 0.63532 | 0.0 | 74.20 Neigh | 0.10331 | 0.10331 | 0.10331 | 0.0 | 12.07 Comm | 0.032552 | 0.032552 | 0.032552 | 0.0 | 3.80 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.06 Other | | 0.08439 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1722220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722220 -127.9034 -127.9034 110.39214 -103.32135 114.62954 319.86823 -127.9034 0 1722300 -127.90581 -127.90581 17.123638 31.294879 14.707892 5.3681429 -127.90581 0 1722400 -127.90586 -127.90586 0.59399789 0.31645297 -0.15164332 1.617184 -127.90586 0 1722500 -127.90586 -127.90586 -0.46303363 -0.60446198 0.0065293937 -0.79116831 -127.90586 0 1722600 -127.90586 -127.90586 -0.070252093 -0.078404878 -0.04724277 -0.08510863 -127.90586 0 1722700 -127.90586 -127.90586 -0.16274111 -0.19715169 -0.11158233 -0.17948931 -127.90586 0 1722800 -127.90586 -127.90586 -0.0046852417 -0.021797184 -0.010068019 0.017809478 -127.90586 0 1722900 -127.90586 -127.90586 -0.010960283 -0.0092849759 -0.0073937789 -0.016202096 -127.90586 0 1722901 -127.90586 -127.90586 0.0052935012 0.0019264387 -0.016101178 0.030055243 -127.90586 0 Loop time of 1.46864 on 1 procs for 681 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 = -127.903395401 -127.905856382 -127.905856382 Force two-norm initial, final = 0.747559 8.09252e-05 Force max component initial, final = 0.657424 6.17685e-05 Final line search alpha, max atom move = 1 6.17685e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 78.40 Neigh | 0.10469 | 0.10469 | 0.10469 | 0.0 | 7.13 Comm | 0.065463 | 0.065463 | 0.065463 | 0.0 | 4.46 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.05 Other | | 0.1461 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 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 : 1722901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722901 -127.95104 -127.95104 -110.17656 -20.868619 -0.79406349 -308.86701 -127.95104 0 1723000 -127.9536 -127.9536 2.9796469 -5.2205458 1.5226036 12.636883 -127.9536 0 1723100 -127.95363 -127.95363 0.30469246 -0.14149141 1.4609794 -0.40541056 -127.95363 0 1723200 -127.95363 -127.95363 -0.11658254 -0.30427467 0.064174846 -0.1096478 -127.95363 0 1723300 -127.95363 -127.95363 0.0026891135 -0.024253448 0.009941616 0.022379173 -127.95363 0 1723400 -127.95363 -127.95363 -0.0005877611 -0.00073027418 -0.00052260285 -0.00051040626 -127.95363 0 1723500 -127.95363 -127.95363 -4.2374326e-06 -3.6342034e-06 1.6898514e-06 -1.0767946e-05 -127.95363 0 1723600 -127.95363 -127.95363 -2.7000617e-09 -1.042713e-07 1.7103688e-07 -7.486576e-08 -127.95363 0 1723700 -127.95363 -127.95363 -2.214874e-08 -4.4019354e-08 -7.3578979e-09 -1.5068968e-08 -127.95363 0 1723725 -127.95363 -127.95363 6.1128119e-10 8.2401621e-10 -2.514613e-10 1.2612886e-09 -127.95363 0 Loop time of 1.45718 on 1 procs for 824 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.951037347 -127.953627765 -127.953627765 Force two-norm initial, final = 0.654992 4.4048e-12 Force max component initial, final = 0.634959 2.59307e-12 Final line search alpha, max atom move = 1 2.59307e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1539 | 1.1539 | 1.1539 | 0.0 | 79.19 Neigh | 0.095199 | 0.095199 | 0.095199 | 0.0 | 6.53 Comm | 0.053595 | 0.053595 | 0.053595 | 0.0 | 3.68 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.06 Other | | 0.1533 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723725 -127.90108 -127.90108 128.46619 -106.93791 126.76022 365.57625 -127.90108 0 1723800 -127.90407 -127.90407 -2.8881299 1.1214235 -2.8014161 -6.9843971 -127.90407 0 1723900 -127.90417 -127.90417 -0.74356886 -1.20765 -0.38294048 -0.64011605 -127.90417 0 1724000 -127.90417 -127.90417 0.041725139 0.16520589 0.094367807 -0.13439828 -127.90417 0 1724100 -127.90417 -127.90417 0.090773511 0.12213901 0.039383166 0.11079835 -127.90417 0 1724200 -127.90417 -127.90417 -0.0043567285 0.017778997 0.017886898 -0.04873608 -127.90417 0 1724300 -127.90417 -127.90417 -0.0051340791 -0.0033228822 -0.0033115769 -0.0087677781 -127.90417 0 1724400 -127.90417 -127.90417 -0.00080573541 -0.0005945447 -0.00058225429 -0.0012404072 -127.90417 0 1724500 -127.90417 -127.90417 4.4195548e-05 4.555178e-05 4.538437e-05 4.1650492e-05 -127.90417 0 1724600 -127.90417 -127.90417 -2.0050952e-09 3.5390104e-09 -1.3449372e-09 -8.2093589e-09 -127.90417 0 1724654 -127.90417 -127.90417 -7.1053074e-10 -5.7663601e-10 -6.5677809e-10 -8.9817813e-10 -127.90417 0 Loop time of 1.89291 on 1 procs for 929 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 = -127.901082151 -127.904172053 -127.904172053 Force two-norm initial, final = 0.844746 3.5769e-12 Force max component initial, final = 0.751347 1.84585e-12 Final line search alpha, max atom move = 1 1.84585e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5537 | 1.5537 | 1.5537 | 0.0 | 82.08 Neigh | 0.086428 | 0.086428 | 0.086428 | 0.0 | 4.57 Comm | 0.058585 | 0.058585 | 0.058585 | 0.0 | 3.09 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.06 Other | | 0.1929 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724654 -127.84733 -127.84733 137.36018 -94.305198 114.49465 391.89108 -127.84733 0 1724700 -127.85072 -127.85072 -21.840271 0.053385095 -51.066605 -14.507593 -127.85072 0 1724800 -127.85088 -127.85088 -1.3947627 -2.5633282 -0.36596309 -1.2549967 -127.85088 0 1724900 -127.85088 -127.85088 1.5001344 1.7738288 2.436586 0.28998854 -127.85088 0 1725000 -127.85089 -127.85089 0.43243739 0.48738305 0.57668924 0.23323987 -127.85089 0 1725100 -127.85089 -127.85089 -0.036421705 -0.06333527 0.10428678 -0.15021662 -127.85089 0 1725200 -127.85089 -127.85089 0.022944625 0.033831902 0.016122535 0.018879437 -127.85089 0 1725300 -127.85089 -127.85089 0.0001356645 -0.00036356341 8.5156622e-05 0.0006854003 -127.85089 0 1725400 -127.85089 -127.85089 -6.3721658e-07 -7.5064474e-06 2.7172898e-06 2.8775079e-06 -127.85089 0 1725500 -127.85089 -127.85089 -4.8446234e-09 -4.4674495e-09 -5.1173015e-08 4.1106594e-08 -127.85089 0 1725565 -127.85089 -127.85089 -3.3106803e-10 -5.102394e-10 2.8677021e-11 -5.1164173e-10 -127.85089 0 Loop time of 1.71183 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 = -127.847330127 -127.85088508 -127.85088508 Force two-norm initial, final = 0.883528 2.24102e-12 Force max component initial, final = 0.805644 1.05176e-12 Final line search alpha, max atom move = 1 1.05176e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3641 | 1.3641 | 1.3641 | 0.0 | 79.69 Neigh | 0.10246 | 0.10246 | 0.10246 | 0.0 | 5.99 Comm | 0.075882 | 0.075882 | 0.075882 | 0.0 | 4.43 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.06 Other | | 0.1681 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 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 : 1725565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725565 -127.79735 -127.79735 133.39652 -78.001905 99.444773 378.74668 -127.79735 0 1725600 -127.80039 -127.80039 -23.002771 -22.853062 -21.326489 -24.828763 -127.80039 0 1725700 -127.80057 -127.80057 -1.0765831 -1.9654283 -0.92944589 -0.33487504 -127.80057 0 1725800 -127.80057 -127.80057 0.80960085 0.34660872 1.0556602 1.0265337 -127.80057 0 1725900 -127.80057 -127.80057 -0.14275669 -0.63886637 0.062185722 0.14841057 -127.80057 0 1726000 -127.80057 -127.80057 0.011527066 0.10248545 0.13695657 -0.20486081 -127.80057 0 1726100 -127.80057 -127.80057 0.069792854 0.036392137 0.14486007 0.02812635 -127.80057 0 1726200 -127.80057 -127.80057 -0.07175388 -0.10328773 -0.049601557 -0.062372352 -127.80057 0 1726300 -127.80057 -127.80057 -0.040332105 -0.16846008 0.15326074 -0.10579697 -127.80057 0 1726400 -127.80057 -127.80057 -0.00038913982 -0.00039483764 -0.00035679713 -0.0004157847 -127.80057 0 1726500 -127.80057 -127.80057 -1.0857044e-05 -1.0323157e-05 -1.2640705e-05 -9.6072714e-06 -127.80057 0 1726600 -127.80057 -127.80057 5.2929671e-09 -3.1786088e-08 -1.5007576e-08 6.2672565e-08 -127.80057 0 1726631 -127.80057 -127.80057 -7.4846579e-10 -7.0839473e-09 1.831902e-08 -1.348047e-08 -127.80057 0 Loop time of 1.89385 on 1 procs for 1066 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.797354744 -127.800573518 -127.800573518 Force two-norm initial, final = 0.841869 5.38351e-11 Force max component initial, final = 0.778847 3.76794e-11 Final line search alpha, max atom move = 1 3.76794e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4995 | 1.4995 | 1.4995 | 0.0 | 79.18 Neigh | 0.12146 | 0.12146 | 0.12146 | 0.0 | 6.41 Comm | 0.070846 | 0.070846 | 0.070846 | 0.0 | 3.74 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.07 Other | | 0.2005 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 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 : 1726631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726631 -127.75481 -127.75481 113.01618 -64.128748 79.822753 323.35455 -127.75481 0 1726700 -127.75714 -127.75714 -0.8622991 0.34747424 -2.5643994 -0.36997219 -127.75714 0 1726800 -127.7572 -127.7572 1.6789768 1.5853031 1.8528034 1.5988237 -127.7572 0 1726900 -127.7572 -127.7572 -0.24853984 0.10512906 -0.28469946 -0.56604914 -127.7572 0 1727000 -127.7572 -127.7572 -0.48318582 -0.2571751 -0.36942283 -0.82295954 -127.7572 0 1727100 -127.7572 -127.7572 -0.0079376412 -0.011196548 -0.00087750843 -0.011738867 -127.7572 0 1727200 -127.7572 -127.7572 -0.00032258056 -0.00056102784 0.00029953896 -0.00070625281 -127.7572 0 1727300 -127.7572 -127.7572 -0.0007924747 -0.00079194665 -0.0013922083 -0.00019326915 -127.7572 0 1727400 -127.7572 -127.7572 6.3552974e-09 -2.1174229e-07 -1.7243201e-07 4.0324019e-07 -127.7572 0 1727472 -127.7572 -127.7572 1.2264673e-09 1.5413129e-09 -7.5626491e-10 2.8943538e-09 -127.7572 0 Loop time of 1.6248 on 1 procs for 841 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 = -127.754813398 -127.757198842 -127.757198842 Force two-norm initial, final = 0.715671 1.33881e-11 Force max component initial, final = 0.665131 5.95341e-12 Final line search alpha, max atom move = 1 5.95341e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3058 | 1.3058 | 1.3058 | 0.0 | 80.37 Neigh | 0.11164 | 0.11164 | 0.11164 | 0.0 | 6.87 Comm | 0.052501 | 0.052501 | 0.052501 | 0.0 | 3.23 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.05 Other | | 0.1538 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51789 ave 51789 max 51789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51789 Ave neighs/atom = 446.457 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 : 1727472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727472 -127.72151 -127.72151 91.476448 -44.793535 61.427189 257.79569 -127.72151 0 1727500 -127.72285 -127.72285 28.510412 40.825621 -10.58354 55.289156 -127.72285 0 1727600 -127.72302 -127.72302 0.32242424 0.85621607 -1.354346 1.4654027 -127.72302 0 1727700 -127.72302 -127.72302 0.012338047 0.13108675 0.021612545 -0.11568516 -127.72302 0 1727800 -127.72302 -127.72302 -0.3182235 -0.40282223 -0.014298398 -0.53754986 -127.72302 0 1727900 -127.72302 -127.72302 -8.0083008e-05 2.9953899e-05 -0.0001384575 -0.00013174542 -127.72302 0 1728000 -127.72302 -127.72302 -5.2504742e-06 -1.112249e-05 -4.1687104e-07 -4.2120617e-06 -127.72302 0 1728100 -127.72302 -127.72302 -4.9018155e-09 -5.455483e-08 -1.1891358e-09 4.1038519e-08 -127.72302 0 1728110 -127.72302 -127.72302 -7.2169595e-08 -3.9696245e-08 -1.7630277e-08 -1.5918226e-07 -127.72302 0 Loop time of 1.04449 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.721514893 -127.723018004 -127.723018004 Force two-norm initial, final = 0.566976 4.40936e-10 Force max component initial, final = 0.530411 3.2751e-10 Final line search alpha, max atom move = 1 3.2751e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82928 | 0.82928 | 0.82928 | 0.0 | 79.40 Neigh | 0.069154 | 0.069154 | 0.069154 | 0.0 | 6.62 Comm | 0.038997 | 0.038997 | 0.038997 | 0.0 | 3.73 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.07 Other | | 0.1062 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51757 ave 51757 max 51757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51757 Ave neighs/atom = 446.181 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728110 -127.69841 -127.69841 62.387044 -32.794488 41.666882 178.28874 -127.69841 0 1728200 -127.69913 -127.69913 0.49851874 0.79669913 7.150567 -6.4517099 -127.69913 0 1728300 -127.69914 -127.69914 0.09596194 0.14840109 -0.040056246 0.17954098 -127.69914 0 1728400 -127.69914 -127.69914 0.013404005 0.15202945 -0.45641574 0.3445983 -127.69914 0 1728500 -127.69914 -127.69914 -0.00058583168 -0.0007465343 5.1563728e-05 -0.0010625245 -127.69914 0 1728563 -127.69914 -127.69914 1.057888e-05 0.0032994435 -0.0020137242 -0.0012539826 -127.69914 0 Loop time of 0.781563 on 1 procs for 453 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 = -127.698409726 -127.699142953 -127.699142953 Force two-norm initial, final = 0.392478 8.41481e-06 Force max component initial, final = 0.366903 6.79116e-06 Final line search alpha, max atom move = 1 6.79116e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61677 | 0.61677 | 0.61677 | 0.0 | 78.91 Neigh | 0.055668 | 0.055668 | 0.055668 | 0.0 | 7.12 Comm | 0.029079 | 0.029079 | 0.029079 | 0.0 | 3.72 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.07 Other | | 0.0794 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51797 ave 51797 max 51797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51797 Ave neighs/atom = 446.526 Neighbor list builds = 51 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 : 1728563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728563 -127.68587 -127.68587 33.210266 -18.618246 21.338253 96.910791 -127.68587 0 1728600 -127.68608 -127.68608 -0.84080357 -0.76737335 -0.74781806 -1.0072193 -127.68608 0 1728700 -127.68609 -127.68609 0.83267757 0.84577005 0.68373599 0.96852668 -127.68609 0 1728800 -127.68609 -127.68609 0.25045024 0.26712841 0.33732889 0.14689342 -127.68609 0 1728900 -127.68609 -127.68609 0.00011812956 -0.0016867266 0.00042281689 0.0016182983 -127.68609 0 1729000 -127.68609 -127.68609 1.3003993e-09 -6.1266033e-09 3.3284276e-09 6.6993738e-09 -127.68609 0 1729011 -127.68609 -127.68609 2.9625909e-08 2.09667e-08 4.197766e-08 2.5933366e-08 -127.68609 0 Loop time of 0.759207 on 1 procs for 448 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 = -127.685871665 -127.686092229 -127.686092229 Force two-norm initial, final = 0.213085 1.27846e-10 Force max component initial, final = 0.199463 8.64051e-11 Final line search alpha, max atom move = 1 8.64051e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61592 | 0.61592 | 0.61592 | 0.0 | 81.13 Neigh | 0.036062 | 0.036062 | 0.036062 | 0.0 | 4.75 Comm | 0.027277 | 0.027277 | 0.027277 | 0.0 | 3.59 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.07 Other | | 0.07932 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51837 ave 51837 max 51837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51837 Ave neighs/atom = 446.871 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 : 1729011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729011 -127.68399 -127.68399 5.5596676 -2.8879597 3.5963824 15.97058 -127.68399 0 1729100 -127.684 -127.684 0.038690807 0.35087983 0.23975513 -0.47456253 -127.684 0 1729200 -127.684 -127.684 0.025214544 -0.15772982 0.019365809 0.21400764 -127.684 0 1729300 -127.684 -127.684 0.044460246 -0.0079055979 0.016830875 0.12445546 -127.684 0 1729400 -127.684 -127.684 0.01883084 0.0019527604 0.042038648 0.012501111 -127.684 0 1729500 -127.684 -127.684 0.00037878368 0.00069122461 0.00048205498 -3.6928531e-05 -127.684 0 1729600 -127.684 -127.684 -2.5165081e-05 -0.00010594497 -4.7665813e-05 7.8115544e-05 -127.684 0 1729700 -127.684 -127.684 -4.1102709e-07 1.7185587e-06 -1.9134412e-06 -1.0381987e-06 -127.684 0 1729800 -127.684 -127.684 5.607137e-08 -3.4052534e-08 1.4102211e-07 6.1244529e-08 -127.684 0 1729805 -127.684 -127.684 -1.968663e-09 3.3798467e-09 -7.2631792e-09 -2.0226566e-09 -127.684 0 Loop time of 1.24764 on 1 procs for 794 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 = -127.683989837 -127.683996046 -127.683996046 Force two-norm initial, final = 0.0351124 2.44025e-11 Force max component initial, final = 0.0328735 1.49505e-11 Final line search alpha, max atom move = 1 1.49505e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 84.31 Neigh | 0.017604 | 0.017604 | 0.017604 | 0.0 | 1.41 Comm | 0.044258 | 0.044258 | 0.044258 | 0.0 | 3.55 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.07 Other | | 0.1329 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51871 ave 51871 max 51871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51871 Ave neighs/atom = 447.164 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 : 1729805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729805 -127.69278 -127.69278 -23.010478 10.955431 -14.501132 -65.485732 -127.69278 0 1729900 -127.69288 -127.69288 -0.077029731 0.35019924 0.30480727 -0.8860957 -127.69288 0 1730000 -127.69288 -127.69288 -0.13545051 -0.29292402 0.1183138 -0.2317413 -127.69288 0 1730100 -127.69288 -127.69288 -0.080910977 -0.23539465 0.0027468529 -0.01008514 -127.69288 0 1730200 -127.69288 -127.69288 -0.060063208 -0.047273237 -0.067639722 -0.065276665 -127.69288 0 1730300 -127.69288 -127.69288 -2.3163658e-05 0.00019511451 0.00011474629 -0.00037935178 -127.69288 0 1730400 -127.69288 -127.69288 0.0008805498 0.00090234932 0.0016087361 0.00013056399 -127.69288 0 1730500 -127.69288 -127.69288 3.4897014e-05 6.4418991e-06 5.1913338e-05 4.6335806e-05 -127.69288 0 1730600 -127.69288 -127.69288 -1.5962744e-08 -5.9807588e-08 6.8256971e-09 5.09366e-09 -127.69288 0 1730620 -127.69288 -127.69288 2.1250925e-08 4.1220553e-08 5.2474625e-08 -2.9942403e-08 -127.69288 0 Loop time of 1.28737 on 1 procs for 815 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 = -127.692780387 -127.692878945 -127.692878945 Force two-norm initial, final = 0.143198 1.51884e-10 Force max component initial, final = 0.134796 1.08008e-10 Final line search alpha, max atom move = 1 1.08008e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 83.32 Neigh | 0.033329 | 0.033329 | 0.033329 | 0.0 | 2.59 Comm | 0.045237 | 0.045237 | 0.045237 | 0.0 | 3.51 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.07 Other | | 0.135 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 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 : 1730620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730620 -127.71223 -127.71223 -45.528219 28.101719 -27.927976 -136.7584 -127.71223 0 1730700 -127.7127 -127.7127 0.55536558 4.1903582 -3.9935457 1.4692843 -127.7127 0 1730800 -127.7127 -127.7127 0.34932385 1.472814 0.41841944 -0.8432619 -127.7127 0 1730900 -127.7127 -127.7127 -0.15384082 0.099701398 -1.0213829 0.46015903 -127.7127 0 1731000 -127.7127 -127.7127 -0.14388005 -0.095949483 -0.21135645 -0.12433421 -127.7127 0 1731100 -127.7127 -127.7127 0.0038641391 0.0053080132 0.0084350364 -0.0021506322 -127.7127 0 1731200 -127.7127 -127.7127 0.0001327759 7.3195252e-05 0.00015709637 0.00016803607 -127.7127 0 1731300 -127.7127 -127.7127 8.6140743e-06 -2.4243388e-05 2.1417492e-05 2.8668119e-05 -127.7127 0 1731400 -127.7127 -127.7127 -1.0707226e-08 -1.0397325e-08 -8.540902e-09 -1.318345e-08 -127.7127 0 1731500 -127.7127 -127.7127 8.4346306e-10 1.1254783e-10 8.9952155e-11 2.3278892e-09 -127.7127 0 1731526 -127.7127 -127.7127 -5.0161613e-10 -3.0479436e-09 1.8954813e-09 -3.5238616e-10 -127.7127 0 Loop time of 1.67492 on 1 procs for 906 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 = -127.712232703 -127.71270258 -127.71270258 Force two-norm initial, final = 0.300664 8.09521e-12 Force max component initial, final = 0.281488 6.27266e-12 Final line search alpha, max atom move = 1 6.27266e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3731 | 1.3731 | 1.3731 | 0.0 | 81.98 Neigh | 0.068306 | 0.068306 | 0.068306 | 0.0 | 4.08 Comm | 0.056858 | 0.056858 | 0.056858 | 0.0 | 3.39 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.06 Other | | 0.1754 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 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 : 1731526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731526 -127.74203 -127.74203 -73.805722 38.521891 -48.870236 -211.06882 -127.74203 0 1731600 -127.74312 -127.74312 0.63115945 -3.2624288 1.9490329 3.2068743 -127.74312 0 1731700 -127.74314 -127.74314 -0.66781397 -1.3511422 -0.44643853 -0.20586116 -127.74314 0 1731800 -127.74314 -127.74314 0.13829937 0.63228761 -0.16945085 -0.047938659 -127.74314 0 1731900 -127.74314 -127.74314 -0.0095617932 -0.0087769309 -0.0028401209 -0.017068328 -127.74314 0 1732000 -127.74314 -127.74314 0.011907756 -0.0069658525 0.014915888 0.027773232 -127.74314 0 1732100 -127.74314 -127.74314 0.00020733746 0.0019314083 0.00042525399 -0.0017346499 -127.74314 0 1732200 -127.74314 -127.74314 0.00033522857 0.00057385446 -0.0009912875 0.0014231187 -127.74314 0 1732300 -127.74314 -127.74314 7.1327202e-07 -6.552769e-06 1.2027881e-05 -3.3352957e-06 -127.74314 0 1732343 -127.74314 -127.74314 -2.3574747e-08 1.7981637e-07 5.7779477e-08 -3.0832008e-07 -127.74314 0 Loop time of 1.64625 on 1 procs for 817 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 = -127.742026072 -127.743135856 -127.743135856 Force two-norm initial, final = 0.464218 5.07216e-09 Force max component initial, final = 0.434391 9.48194e-10 Final line search alpha, max atom move = 1 9.48194e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2965 | 1.2965 | 1.2965 | 0.0 | 78.76 Neigh | 0.12422 | 0.12422 | 0.12422 | 0.0 | 7.55 Comm | 0.055621 | 0.055621 | 0.055621 | 0.0 | 3.38 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.06 Other | | 0.1687 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 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 : 1732343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732343 -127.78134 -127.78134 -95.097693 52.035685 -64.78463 -272.54413 -127.78134 0 1732400 -127.78317 -127.78317 2.5408805 6.0167764 -0.58881554 2.1946806 -127.78317 0 1732500 -127.78324 -127.78324 1.8108955 1.8250544 3.2087833 0.3988486 -127.78324 0 1732600 -127.78324 -127.78324 -0.29295268 0.089241918 -0.067901329 -0.90019864 -127.78324 0 1732700 -127.78324 -127.78324 0.0067943707 0.14541578 0.34547533 -0.470508 -127.78324 0 1732800 -127.78324 -127.78324 -0.0014439888 -0.029613608 0.01334598 0.011935661 -127.78324 0 1732900 -127.78324 -127.78324 -0.0052097437 0.024034016 -0.12597661 0.086313367 -127.78324 0 1733000 -127.78324 -127.78324 -0.041984388 0.0087817117 -0.067824691 -0.066910186 -127.78324 0 1733100 -127.78324 -127.78324 -0.00074925275 -0.0011731581 0.0017465069 -0.002821107 -127.78324 0 1733200 -127.78324 -127.78324 -0.001474598 0.00013968724 -0.0030022464 -0.0015612349 -127.78324 0 1733300 -127.78324 -127.78324 -0.00011515401 -0.00013337014 -9.9251973e-05 -0.00011283992 -127.78324 0 1733400 -127.78324 -127.78324 0.00012998335 0.00010864613 0.00014627945 0.00013502447 -127.78324 0 1733500 -127.78324 -127.78324 -2.4585772e-08 -3.0515045e-08 -5.6674277e-08 1.3432006e-08 -127.78324 0 1733558 -127.78324 -127.78324 3.7807116e-09 4.2476864e-09 3.0718464e-09 4.0226018e-09 -127.78324 0 Loop time of 2.38017 on 1 procs for 1215 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 = -127.781339658 -127.78323896 -127.78323896 Force two-norm initial, final = 0.601164 1.64128e-11 Force max component initial, final = 0.560808 8.73779e-12 Final line search alpha, max atom move = 1 8.73779e-12 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9282 | 1.9282 | 1.9282 | 0.0 | 81.01 Neigh | 0.11541 | 0.11541 | 0.11541 | 0.0 | 4.85 Comm | 0.096712 | 0.096712 | 0.096712 | 0.0 | 4.06 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.06 Other | | 0.2381 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 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 : 1733558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733558 -127.82866 -127.82866 -114.22702 62.708578 -82.131809 -323.25782 -127.82866 0 1733600 -127.83123 -127.83123 -3.409359 -4.6865803 -4.2488666 -1.29263 -127.83123 0 1733700 -127.83136 -127.83136 -2.7291954 -4.7760372 -1.8233873 -1.5881618 -127.83136 0 1733800 -127.83136 -127.83136 0.06339951 0.025590362 1.2602318 -1.0956236 -127.83136 0 1733900 -127.83137 -127.83137 0.03503128 0.008036 0.0084763996 0.08858144 -127.83137 0 1734000 -127.83137 -127.83137 -0.0022262094 -0.0022217247 -0.0089536715 0.004496768 -127.83137 0 1734100 -127.83137 -127.83137 -8.2956648e-05 -0.00014066684 -0.00013716414 2.8961036e-05 -127.83137 0 1734200 -127.83137 -127.83137 -7.2585364e-06 -4.3273486e-05 -1.0066316e-05 3.1564193e-05 -127.83137 0 1734300 -127.83137 -127.83137 2.6582436e-06 2.5707719e-06 2.5223036e-06 2.8816552e-06 -127.83137 0 1734363 -127.83137 -127.83137 7.3829874e-09 -2.7940643e-09 8.1181947e-09 1.6824832e-08 -127.83137 0 Loop time of 1.61839 on 1 procs for 805 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 = -127.828658509 -127.831365484 -127.831365484 Force two-norm initial, final = 0.71576 5.19323e-11 Force max component initial, final = 0.665006 3.46133e-11 Final line search alpha, max atom move = 1 3.46133e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2796 | 1.2796 | 1.2796 | 0.0 | 79.07 Neigh | 0.12252 | 0.12252 | 0.12252 | 0.0 | 7.57 Comm | 0.054694 | 0.054694 | 0.054694 | 0.0 | 3.38 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.06 Other | | 0.1604 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51981 ave 51981 max 51981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51981 Ave neighs/atom = 448.112 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 : 1734363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734363 -127.88113 -127.88113 -123.68567 77.815471 -96.238261 -352.63423 -127.88113 0 1734400 -127.88419 -127.88419 2.2391677 -4.1710045 -30.689722 41.57823 -127.88419 0 1734500 -127.88437 -127.88437 0.58516496 1.5927898 -0.59205998 0.75476503 -127.88437 0 1734600 -127.88437 -127.88437 -1.4438717 -3.7606662 -1.0425821 0.4716332 -127.88437 0 1734700 -127.88438 -127.88438 0.010963169 0.044011467 0.010481446 -0.021603406 -127.88438 0 1734800 -127.88438 -127.88438 0.00029612192 0.0012825066 -0.00135348 0.00095933925 -127.88438 0 1734900 -127.88438 -127.88438 0.00044196556 -0.0011161046 0.001445377 0.00099662435 -127.88438 0 1735000 -127.88438 -127.88438 2.3368675e-06 4.5074557e-06 -2.4599409e-06 4.9630876e-06 -127.88438 0 1735100 -127.88438 -127.88438 1.172965e-07 1.1234635e-07 1.2278023e-07 1.1676291e-07 -127.88438 0 1735200 -127.88438 -127.88438 -4.3187502e-10 1.0036951e-10 -3.6439016e-09 2.247907e-09 -127.88438 0 1735216 -127.88438 -127.88438 -4.7293942e-10 -1.7388674e-09 -1.3423872e-09 1.6624363e-09 -127.88438 0 Loop time of 1.71264 on 1 procs for 853 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 = -127.881128895 -127.88437547 -127.88437547 Force two-norm initial, final = 0.787654 8.25525e-12 Force max component initial, final = 0.725238 3.57469e-12 Final line search alpha, max atom move = 1 3.57469e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3077 | 1.3077 | 1.3077 | 0.0 | 76.36 Neigh | 0.15755 | 0.15755 | 0.15755 | 0.0 | 9.20 Comm | 0.070069 | 0.070069 | 0.070069 | 0.0 | 4.09 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.06 Other | | 0.1761 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52016 ave 52016 max 52016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52016 Ave neighs/atom = 448.414 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735216 -127.93346 -127.93346 -118.65272 92.162418 -108.70757 -339.41301 -127.93346 0 1735300 -127.93657 -127.93657 -2.5679021 -6.5154718 -2.7789427 1.5907083 -127.93657 0 1735400 -127.9366 -127.9366 0.28474393 -0.030018037 0.53270582 0.35154401 -127.9366 0 1735500 -127.9366 -127.9366 -0.056429382 0.16284738 0.21696296 -0.54909848 -127.9366 0 1735600 -127.9366 -127.9366 0.011629202 0.00011540234 -0.0027927241 0.037564929 -127.9366 0 1735700 -127.9366 -127.9366 0.0028604263 0.0155306 -0.017439488 0.010490167 -127.9366 0 1735800 -127.9366 -127.9366 8.0151196e-05 0.00031609438 -0.00023124044 0.00015559965 -127.9366 0 1735900 -127.9366 -127.9366 -7.5822032e-09 3.782378e-07 -5.16408e-07 1.154236e-07 -127.9366 0 1735977 -127.9366 -127.9366 -3.8763096e-08 -3.2845848e-08 -3.1763059e-08 -5.1680381e-08 -127.9366 0 Loop time of 1.6085 on 1 procs for 761 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.933464764 -127.936597385 -127.936597385 Force two-norm initial, final = 0.775585 1.49863e-10 Force max component initial, final = 0.697841 1.06263e-10 Final line search alpha, max atom move = 1 1.06263e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.219 | 1.219 | 1.219 | 0.0 | 75.78 Neigh | 0.17548 | 0.17548 | 0.17548 | 0.0 | 10.91 Comm | 0.066759 | 0.066759 | 0.066759 | 0.0 | 4.15 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.06 Other | | 0.1461 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52008 ave 52008 max 52008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52008 Ave neighs/atom = 448.345 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 : 1735977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735977 -127.9773 -127.9773 -94.950911 104.8863 -115.4425 -274.29654 -127.9773 0 1736000 -127.97914 -127.97914 -6.3466581 2.2445854 -17.236133 -4.0484268 -127.97914 0 1736100 -127.97943 -127.97943 0.058609409 -0.46187508 0.25107862 0.38662469 -127.97943 0 1736200 -127.97943 -127.97943 -0.53190405 0.43603369 -1.2013664 -0.83037943 -127.97943 0 1736300 -127.97943 -127.97943 0.089502056 0.72028569 -0.29677407 -0.15500545 -127.97943 0 1736400 -127.97943 -127.97943 0.0018952306 0.023501027 -0.0072753479 -0.010539987 -127.97943 0 1736500 -127.97943 -127.97943 9.5824564e-05 0.00045443015 -0.0017118802 0.0015449237 -127.97943 0 1736600 -127.97943 -127.97943 -1.1691891e-06 -1.5182475e-06 3.6474683e-06 -5.6367882e-06 -127.97943 0 1736700 -127.97943 -127.97943 6.655137e-07 6.4631455e-07 6.5601132e-07 6.9421522e-07 -127.97943 0 1736800 -127.97943 -127.97943 -1.1267948e-07 -8.9843174e-08 -2.4367446e-08 -2.2382783e-07 -127.97943 0 1736828 -127.97943 -127.97943 -1.3884707e-09 -6.4056365e-10 -2.6033671e-09 -9.2148151e-10 -127.97943 0 Loop time of 1.77346 on 1 procs for 851 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 = -127.977300593 -127.979430337 -127.979430337 Force two-norm initial, final = 0.663586 9.51945e-12 Force max component initial, final = 0.563802 5.35068e-12 Final line search alpha, max atom move = 1 5.35068e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3779 | 1.3779 | 1.3779 | 0.0 | 77.70 Neigh | 0.14202 | 0.14202 | 0.14202 | 0.0 | 8.01 Comm | 0.058677 | 0.058677 | 0.058677 | 0.0 | 3.31 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.06 Other | | 0.1936 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 1736828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736828 -128.00115 -128.00115 -48.468396 114.45322 -114.76071 -145.09769 -128.00115 0 1736900 -128.00178 -128.00178 -0.7202481 1.7085301 0.16613918 -4.0354136 -128.00178 0 1737000 -128.00179 -128.00179 -0.047069615 -0.072501464 -0.13613403 0.06742665 -128.00179 0 1737100 -128.00179 -128.00179 -0.073810558 -0.14529388 0.082362428 -0.15850022 -128.00179 0 1737200 -128.00179 -128.00179 -0.48670288 -0.68970237 -0.62196367 -0.1484426 -128.00179 0 1737300 -128.00179 -128.00179 0.0095430851 0.010009981 0.010613125 0.0080061496 -128.00179 0 1737400 -128.00179 -128.00179 -0.00069665573 -0.0012775454 -0.00051817598 -0.00029424587 -128.00179 0 1737500 -128.00179 -128.00179 2.4329031e-05 3.1549747e-05 4.5511772e-05 -4.0744269e-06 -128.00179 0 1737600 -128.00179 -128.00179 5.3594382e-09 1.6126175e-08 -2.5882945e-09 2.5404342e-09 -128.00179 0 1737673 -128.00179 -128.00179 2.9632659e-09 7.4876383e-09 -3.7397086e-09 5.141868e-09 -128.00179 0 Loop time of 1.64738 on 1 procs for 845 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 = -128.001153059 -128.001788906 -128.001788906 Force two-norm initial, final = 0.453431 2.10197e-11 Force max component initial, final = 0.298175 1.53822e-11 Final line search alpha, max atom move = 1 1.53822e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2912 | 1.2912 | 1.2912 | 0.0 | 78.38 Neigh | 0.077255 | 0.077255 | 0.077255 | 0.0 | 4.69 Comm | 0.062218 | 0.062218 | 0.062218 | 0.0 | 3.78 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.06 Other | | 0.2155 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 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 : 1737673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737673 -127.99348 -127.99348 21.383619 116.49177 -103.33088 50.989962 -127.99348 0 1737700 -127.99357 -127.99357 -1.1463474 -1.4946483 -1.1091995 -0.83519424 -127.99357 0 1737800 -127.99358 -127.99358 -0.023716668 -0.019028917 -0.12863912 0.076518029 -127.99358 0 1737900 -127.99358 -127.99358 0.066161176 0.067587364 0.018804259 0.11209191 -127.99358 0 1738000 -127.99358 -127.99358 -0.012735819 0.035748961 -0.036457029 -0.037499388 -127.99358 0 1738100 -127.99358 -127.99358 0.031884655 0.044716807 0.016865241 0.034071916 -127.99358 0 1738200 -127.99358 -127.99358 0.00079284872 -0.00012706597 0.001279984 0.0012256282 -127.99358 0 1738300 -127.99358 -127.99358 0.00082267608 0.00060839536 -0.00044602133 0.0023056542 -127.99358 0 1738400 -127.99358 -127.99358 1.1301291e-05 0.0001438351 -0.00010862786 -1.3033596e-06 -127.99358 0 1738482 -127.99358 -127.99358 -4.8333599e-08 1.8922559e-07 -2.1760039e-07 -1.16626e-07 -127.99358 0 Loop time of 1.55384 on 1 procs for 809 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 = -127.993478756 -127.993580535 -127.993580535 Force two-norm initial, final = 0.337674 6.48674e-10 Force max component initial, final = 0.239365 4.47213e-10 Final line search alpha, max atom move = 1 4.47213e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2804 | 1.2804 | 1.2804 | 0.0 | 82.40 Neigh | 0.043905 | 0.043905 | 0.043905 | 0.0 | 2.83 Comm | 0.072376 | 0.072376 | 0.072376 | 0.0 | 4.66 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.06 Other | | 0.156 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52037 ave 52037 max 52037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52037 Ave neighs/atom = 448.595 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 : 1738482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738482 -127.94898 -127.94898 107.49759 108.00666 -81.100909 295.587 -127.94898 0 1738500 -127.95079 -127.95079 1.3859148 -6.1276402 4.8853474 5.4000373 -127.95079 0 1738600 -127.9511 -127.9511 3.5055167 1.9018528 15.648535 -7.0338375 -127.9511 0 1738700 -127.95111 -127.95111 -0.031257987 -0.010515604 -0.026567996 -0.056690362 -127.95111 0 1738800 -127.95111 -127.95111 -0.051581108 -0.037664462 -0.047560377 -0.069518487 -127.95111 0 1738900 -127.95111 -127.95111 0.00024351859 -0.0029438906 0.0038167394 -0.00014229304 -127.95111 0 1738979 -127.95111 -127.95111 -5.7254329e-06 5.4449098e-05 -0.00010908699 3.7461598e-05 -127.95111 0 Loop time of 0.992439 on 1 procs for 497 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 = -127.948976777 -127.951107785 -127.951107785 Force two-norm initial, final = 0.684459 5.05844e-07 Force max component initial, final = 0.607392 2.24236e-07 Final line search alpha, max atom move = 1 2.24236e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77053 | 0.77053 | 0.77053 | 0.0 | 77.64 Neigh | 0.092875 | 0.092875 | 0.092875 | 0.0 | 9.36 Comm | 0.034818 | 0.034818 | 0.034818 | 0.0 | 3.51 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.06 Other | | 0.09353 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52029 ave 52029 max 52029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52029 Ave neighs/atom = 448.526 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 : 1738979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738979 -127.87341 -127.87341 186.87065 87.821195 -53.716614 526.50738 -127.87341 0 1739000 -127.87894 -127.87894 -56.568621 73.919406 -130.42709 -113.19818 -127.87894 0 1739100 -127.87969 -127.87969 0.42151994 3.9670859 6.6544129 -9.356939 -127.87969 0 1739200 -127.87975 -127.87975 0.72458198 0.24061321 1.0896077 0.84352498 -127.87975 0 1739300 -127.87975 -127.87975 -0.8044005 -0.54095225 -1.0798386 -0.79241065 -127.87975 0 1739400 -127.87975 -127.87975 -0.0035525586 0.0074044756 0.01146883 -0.029530982 -127.87975 0 1739500 -127.87975 -127.87975 -0.0059924667 0.0069600273 -0.01483655 -0.010100878 -127.87975 0 1739600 -127.87975 -127.87975 2.5358509e-05 3.7579912e-05 -0.00028094372 0.00031943934 -127.87975 0 1739700 -127.87975 -127.87975 -2.3761076e-07 3.2297667e-06 -3.5035666e-06 -4.3903237e-07 -127.87975 0 1739800 -127.87975 -127.87975 -9.3137317e-09 -2.9348183e-08 -2.0072101e-08 2.1479089e-08 -127.87975 0 1739879 -127.87975 -127.87975 -2.2788195e-09 -2.6603312e-09 -1.3011494e-10 -4.0460123e-09 -127.87975 0 Loop time of 1.89407 on 1 procs for 900 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 = -127.873408136 -127.879749303 -127.879749303 Force two-norm initial, final = 1.13416 1.01287e-11 Force max component initial, final = 1.08214 8.31511e-12 Final line search alpha, max atom move = 1 8.31511e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4592 | 1.4592 | 1.4592 | 0.0 | 77.04 Neigh | 0.18422 | 0.18422 | 0.18422 | 0.0 | 9.73 Comm | 0.065222 | 0.065222 | 0.065222 | 0.0 | 3.44 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.06 Other | | 0.1841 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 140 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 : 1739879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739879 -127.78047 -127.78047 241.19335 57.839462 -29.159363 694.89994 -127.78047 0 1739900 -127.78949 -127.78949 -71.484701 -143.70521 50.130956 -120.87985 -127.78949 0 1740000 -127.79076 -127.79076 11.306009 5.0210462 13.097958 15.799024 -127.79076 0 1740100 -127.79081 -127.79081 3.4962469 3.4128317 4.4359004 2.6400086 -127.79081 0 1740200 -127.79081 -127.79081 0.48603353 -0.87259949 2.370521 -0.039820905 -127.79081 0 1740300 -127.79081 -127.79081 0.00022715086 0.087225918 0.022922578 -0.10946704 -127.79081 0 1740400 -127.79081 -127.79081 0.095156238 0.052065756 0.10489902 0.12850393 -127.79081 0 1740500 -127.79081 -127.79081 -0.0060213985 -0.047223581 -0.0029011056 0.032060491 -127.79081 0 1740600 -127.79081 -127.79081 0.0792491 0.37675983 -0.11120061 -0.027811918 -127.79081 0 1740700 -127.79081 -127.79081 -0.0011186235 -0.00059373549 -2.1884802e-05 -0.0027402502 -127.79081 0 1740800 -127.79081 -127.79081 -3.4303939e-07 -2.3165189e-06 1.404255e-06 -1.1685419e-07 -127.79081 0 1740808 -127.79081 -127.79081 6.2944776e-08 1.2955404e-06 9.2504558e-06 -1.0357162e-05 -127.79081 0 Loop time of 1.91779 on 1 procs for 929 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 = -127.780467753 -127.790813908 -127.790813908 Force two-norm initial, final = 1.4757 3.64286e-08 Force max component initial, final = 1.42878 2.12933e-08 Final line search alpha, max atom move = 1 2.12933e-08 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5104 | 1.5104 | 1.5104 | 0.0 | 78.76 Neigh | 0.13298 | 0.13298 | 0.13298 | 0.0 | 6.93 Comm | 0.073225 | 0.073225 | 0.073225 | 0.0 | 3.82 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.06 Other | | 0.1998 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 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 : 1740808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740808 -127.68334 -127.68334 257.11513 20.703635 -14.150946 764.79271 -127.68334 0 1740900 -127.69549 -127.69549 1.7283643 1.8757336 -2.9827165 6.292076 -127.69549 0 1741000 -127.69561 -127.69561 -1.8671685 -1.9266846 -1.2553764 -2.4194445 -127.69561 0 1741100 -127.69561 -127.69561 -0.75055421 -1.0522185 -0.29238592 -0.90705815 -127.69561 0 1741200 -127.69562 -127.69562 0.1007148 0.043158925 0.26895118 -0.0099657159 -127.69562 0 1741300 -127.69562 -127.69562 -0.32364253 -0.033391135 -0.39181078 -0.54572569 -127.69562 0 1741400 -127.69562 -127.69562 0.0087917237 0.0046663532 0.016605035 0.0051037831 -127.69562 0 1741500 -127.69562 -127.69562 -0.0038317163 0.0038150485 -0.011786491 -0.0035237061 -127.69562 0 1741600 -127.69562 -127.69562 3.1004341e-07 4.4107787e-07 2.0179512e-07 2.8725724e-07 -127.69562 0 1741700 -127.69562 -127.69562 2.1522432e-09 3.86438e-09 -6.8551338e-09 9.4474835e-09 -127.69562 0 1741752 -127.69562 -127.69562 7.0522981e-10 1.2964367e-09 -6.2342936e-10 1.4426821e-09 -127.69562 0 Loop time of 1.91588 on 1 procs for 944 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 = -127.683338317 -127.695617399 -127.695617399 Force two-norm initial, final = 1.61871 6.26031e-12 Force max component initial, final = 1.57327 2.96754e-12 Final line search alpha, max atom move = 1 2.96754e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4572 | 1.4572 | 1.4572 | 0.0 | 76.06 Neigh | 0.19936 | 0.19936 | 0.19936 | 0.0 | 10.41 Comm | 0.073299 | 0.073299 | 0.073299 | 0.0 | 3.83 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.06 Other | | 0.1847 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51930 ave 51930 max 51930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51930 Ave neighs/atom = 447.672 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741752 -127.5906 -127.5906 254.75483 -4.4673419 -1.9430065 770.67485 -127.5906 0 1741800 -127.60229 -127.60229 21.441146 29.355006 29.559977 5.4084559 -127.60229 0 1741900 -127.60274 -127.60274 -8.8550067 -9.0352534 -5.8080791 -11.721688 -127.60274 0 1742000 -127.60275 -127.60275 2.3666502 4.5466531 0.048760559 2.504537 -127.60275 0 1742100 -127.60275 -127.60275 0.45514015 -0.065522756 0.96882783 0.46211536 -127.60275 0 1742200 -127.60275 -127.60275 0.036543611 -0.052167077 -0.10541938 0.26721729 -127.60275 0 1742300 -127.60275 -127.60275 0.046050743 0.34881806 -0.19842642 -0.012239412 -127.60275 0 1742400 -127.60275 -127.60275 0.052418398 0.058173379 0.064896445 0.034185369 -127.60275 0 1742500 -127.60275 -127.60275 -0.0067801324 -0.0050520587 0.0079609259 -0.023249264 -127.60275 0 1742600 -127.60275 -127.60275 5.0790526e-05 0.00070997049 -0.00090366342 0.0003460645 -127.60275 0 1742700 -127.60275 -127.60275 2.6506123e-06 3.2097199e-05 -1.3890383e-05 -1.0254979e-05 -127.60275 0 1742800 -127.60275 -127.60275 -2.4644042e-08 5.2273401e-07 -8.2582302e-08 -5.1408383e-07 -127.60275 0 1742893 -127.60275 -127.60275 -3.5179205e-09 -7.5814055e-10 -1.1544477e-09 -8.6411732e-09 -127.60275 0 Loop time of 2.30753 on 1 procs for 1141 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 = -127.590600947 -127.602749062 -127.602749062 Force two-norm initial, final = 1.62988 2.85791e-11 Force max component initial, final = 1.58626 1.77847e-11 Final line search alpha, max atom move = 1 1.77847e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8264 | 1.8264 | 1.8264 | 0.0 | 79.15 Neigh | 0.15798 | 0.15798 | 0.15798 | 0.0 | 6.85 Comm | 0.085408 | 0.085408 | 0.085408 | 0.0 | 3.70 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.06 Other | | 0.2362 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51799 ave 51799 max 51799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51799 Ave neighs/atom = 446.543 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 : 1742893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742893 -127.50626 -127.50626 240.23919 -17.301021 6.0781035 731.94048 -127.50626 0 1742900 -127.51348 -127.51348 9.8330755 0.022493374 9.481428 19.995305 -127.51348 0 1743000 -127.51697 -127.51697 -3.1593132 -9.1719487 -2.5031477 2.1971567 -127.51697 0 1743100 -127.51707 -127.51707 6.6987974 13.318167 -1.1561623 7.934387 -127.51707 0 1743200 -127.51707 -127.51707 -0.021371738 0.015290652 0.10787627 -0.18728213 -127.51707 0 1743300 -127.51707 -127.51707 -0.00083319445 0.00045223171 -1.645894e-05 -0.0029353561 -127.51707 0 1743400 -127.51707 -127.51707 -8.1936976e-05 -4.869421e-05 -3.7730048e-05 -0.00015938667 -127.51707 0 1743500 -127.51707 -127.51707 -5.9607994e-08 -7.2316904e-07 -1.09345e-07 6.5369006e-07 -127.51707 0 1743600 -127.51707 -127.51707 -1.6221026e-08 4.6754101e-09 -1.5824951e-08 -3.7513536e-08 -127.51707 0 1743693 -127.51707 -127.51707 -9.1713008e-11 8.7516853e-10 2.4494787e-09 -3.5997862e-09 -127.51707 0 Loop time of 1.58608 on 1 procs for 800 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 = -127.506263343 -127.517068171 -127.517068171 Force two-norm initial, final = 1.5477 9.96615e-12 Force max component initial, final = 1.50738 7.41322e-12 Final line search alpha, max atom move = 1 7.41322e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1812 | 1.1812 | 1.1812 | 0.0 | 74.47 Neigh | 0.17569 | 0.17569 | 0.17569 | 0.0 | 11.08 Comm | 0.061103 | 0.061103 | 0.061103 | 0.0 | 3.85 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.06 Other | | 0.1669 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51753 ave 51753 max 51753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51753 Ave neighs/atom = 446.147 Neighbor list builds = 131 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 : 1743693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743693 -127.43231 -127.43231 215.81779 -27.17847 8.7837965 665.84806 -127.43231 0 1743700 -127.43814 -127.43814 5.7743929 -5.7437784 5.8894841 17.177473 -127.43814 0 1743800 -127.4411 -127.4411 -2.3121461 0.3585692 -3.9114236 -3.383584 -127.4411 0 1743900 -127.44111 -127.44111 0.1466289 2.6158398 -0.63426334 -1.5416898 -127.44111 0 1744000 -127.44112 -127.44112 -0.031096034 0.074620142 -1.6103554 1.4424471 -127.44112 0 1744100 -127.44112 -127.44112 -0.0092487335 -0.085402201 0.13562614 -0.077970144 -127.44112 0 1744200 -127.44112 -127.44112 0.00043131826 0.00044842231 0.00054733122 0.00029820125 -127.44112 0 1744300 -127.44112 -127.44112 5.2482807e-07 -1.5357258e-06 2.0654695e-06 1.0447405e-06 -127.44112 0 1744400 -127.44112 -127.44112 7.0254353e-09 6.7148888e-08 3.018896e-08 -7.6261542e-08 -127.44112 0 1744500 -127.44112 -127.44112 -7.6160304e-11 1.6990362e-10 -3.3568189e-10 -6.2702644e-11 -127.44112 0 1744514 -127.44112 -127.44112 1.6153288e-10 7.6320648e-10 2.8388459e-09 -3.1174537e-09 -127.44112 0 Loop time of 1.52009 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.432306729 -127.441117848 -127.441117848 Force two-norm initial, final = 1.40801 9.10515e-12 Force max component initial, final = 1.37203 6.42363e-12 Final line search alpha, max atom move = 1 6.42363e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1775 | 1.1775 | 1.1775 | 0.0 | 77.46 Neigh | 0.12621 | 0.12621 | 0.12621 | 0.0 | 8.30 Comm | 0.057064 | 0.057064 | 0.057064 | 0.0 | 3.75 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.06 Other | | 0.1581 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51721 ave 51721 max 51721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51721 Ave neighs/atom = 445.871 Neighbor list builds = 107 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 : 1744514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744514 -127.36921 -127.36921 182.35718 -35.434444 7.9240235 574.58195 -127.36921 0 1744600 -127.37577 -127.37577 1.8058429 11.450965 -7.8955638 1.8621276 -127.37577 0 1744700 -127.37589 -127.37589 0.59952985 0.1835228 0.67491708 0.94014967 -127.37589 0 1744800 -127.37589 -127.37589 0.69698188 0.61297128 1.0586234 0.41935091 -127.37589 0 1744900 -127.37589 -127.37589 0.83412918 1.9756903 -0.82021368 1.3469109 -127.37589 0 1745000 -127.37589 -127.37589 0.015362522 0.047547422 -0.23592471 0.23446485 -127.37589 0 1745100 -127.37589 -127.37589 -0.040179835 -0.1079618 0.086543366 -0.099121071 -127.37589 0 1745200 -127.37589 -127.37589 -0.020766148 -0.060163628 -0.10875264 0.10661782 -127.37589 0 1745300 -127.37589 -127.37589 0.0081144343 0.013951608 0.0068030202 0.0035886746 -127.37589 0 1745400 -127.37589 -127.37589 0.00052138887 -0.0014271715 3.5041228e-05 0.0029562969 -127.37589 0 1745500 -127.37589 -127.37589 0.00051859972 0.00051255251 0.00055466186 0.0004885848 -127.37589 0 1745600 -127.37589 -127.37589 1.1185363e-08 -1.1537449e-06 1.7010292e-06 -5.1372826e-07 -127.37589 0 1745700 -127.37589 -127.37589 4.9990043e-08 9.2876234e-08 5.0306116e-08 6.787781e-09 -127.37589 0 1745783 -127.37589 -127.37589 1.2784004e-09 1.8512812e-09 1.6763864e-09 3.0753348e-10 -127.37589 0 Loop time of 2.47905 on 1 procs for 1269 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 = -127.369210966 -127.375890597 -127.375890597 Force two-norm initial, final = 1.2166 6.59918e-12 Force max component initial, final = 1.18459 3.81869e-12 Final line search alpha, max atom move = 1 3.81869e-12 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9685 | 1.9685 | 1.9685 | 0.0 | 79.40 Neigh | 0.1432 | 0.1432 | 0.1432 | 0.0 | 5.78 Comm | 0.091341 | 0.091341 | 0.091341 | 0.0 | 3.68 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.06 Other | | 0.2743 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51673 ave 51673 max 51673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51673 Ave neighs/atom = 445.457 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 : 1745783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745783 -127.31662 -127.31662 152.43668 -35.252948 8.0973757 484.46561 -127.31662 0 1745800 -127.32076 -127.32076 -8.2184221 -14.008518 -11.3533 0.70655162 -127.32076 0 1745900 -127.32135 -127.32135 0.57227266 0.30311166 1.1037689 0.30993744 -127.32135 0 1746000 -127.32139 -127.32139 -0.34642569 -0.27697213 -0.70975721 -0.052547726 -127.32139 0 1746100 -127.32139 -127.32139 -0.011145718 0.053464995 -0.024160538 -0.062741611 -127.32139 0 1746200 -127.32139 -127.32139 0.0063796316 0.011090216 -0.0026495911 0.01069827 -127.32139 0 1746300 -127.32139 -127.32139 0.00040276063 -0.00025111385 0.00073749361 0.00072190212 -127.32139 0 1746400 -127.32139 -127.32139 4.5531986e-05 5.8141613e-05 3.4798617e-05 4.3655726e-05 -127.32139 0 1746414 -127.32139 -127.32139 4.4641346e-05 5.9699044e-05 2.9511988e-05 4.4713005e-05 -127.32139 0 Loop time of 1.3617 on 1 procs for 631 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 = -127.316615147 -127.321391524 -127.321391524 Force two-norm initial, final = 1.02647 1.68808e-07 Force max component initial, final = 0.999259 1.2319e-07 Final line search alpha, max atom move = 1 1.2319e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96109 | 0.96109 | 0.96109 | 0.0 | 70.58 Neigh | 0.18211 | 0.18211 | 0.18211 | 0.0 | 13.37 Comm | 0.05825 | 0.05825 | 0.05825 | 0.0 | 4.28 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.06 Other | | 0.1593 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51643 ave 51643 max 51643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51643 Ave neighs/atom = 445.198 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746414 -127.27408 -127.27408 123.76713 -30.824398 7.6132259 394.51257 -127.27408 0 1746500 -127.27723 -127.27723 -3.6053749 0.039601736 -8.4246884 -2.431038 -127.27723 0 1746600 -127.27727 -127.27727 1.0546398 -0.41806911 2.643484 0.93850447 -127.27727 0 1746700 -127.27728 -127.27728 -0.41179134 0.086526906 -0.1740846 -1.1478163 -127.27728 0 1746800 -127.27728 -127.27728 -0.011878019 -0.035525172 -0.031094534 0.030985649 -127.27728 0 1746900 -127.27728 -127.27728 0.00038727469 0.0015633451 0.0012520239 -0.001653545 -127.27728 0 1747000 -127.27728 -127.27728 -0.0024494033 -0.0010683288 -0.0035610819 -0.0027187993 -127.27728 0 1747100 -127.27728 -127.27728 -1.4460872e-05 -1.2403624e-05 -2.7782147e-05 -3.1968465e-06 -127.27728 0 1747200 -127.27728 -127.27728 -7.8914763e-10 -1.0217721e-08 1.6767172e-08 -8.9168939e-09 -127.27728 0 1747201 -127.27728 -127.27728 1.4775811e-07 1.8801747e-07 1.5587529e-07 9.9381568e-08 -127.27728 0 Loop time of 1.61677 on 1 procs for 787 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 = -127.274078593 -127.277276474 -127.277276474 Force two-norm initial, final = 0.836143 5.46025e-10 Force max component initial, final = 0.814043 3.88098e-10 Final line search alpha, max atom move = 1 3.88098e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2458 | 1.2458 | 1.2458 | 0.0 | 77.06 Neigh | 0.15187 | 0.15187 | 0.15187 | 0.0 | 9.39 Comm | 0.056526 | 0.056526 | 0.056526 | 0.0 | 3.50 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.06 Other | | 0.1614 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51611 ave 51611 max 51611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51611 Ave neighs/atom = 444.922 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747201 -127.24125 -127.24125 91.678482 -31.005323 4.2924279 301.74834 -127.24125 0 1747300 -127.24315 -127.24315 -3.2063854 -2.9008355 -2.6993156 -4.019005 -127.24315 0 1747400 -127.24317 -127.24317 -0.33125739 -0.56955644 -0.31605709 -0.10815863 -127.24317 0 1747500 -127.24317 -127.24317 -0.32840508 -0.47195725 -0.20446277 -0.30879521 -127.24317 0 1747600 -127.24317 -127.24317 0.020045407 0.022525837 0.01609667 0.021513714 -127.24317 0 1747700 -127.24317 -127.24317 -0.0016338011 -0.056662407 -0.015995126 0.06775613 -127.24317 0 1747800 -127.24317 -127.24317 -2.9698066e-07 4.5494147e-06 -2.1196323e-05 1.5755966e-05 -127.24317 0 1747808 -127.24317 -127.24317 -4.051594e-07 -2.1378349e-05 -7.395934e-06 2.7558805e-05 -127.24317 0 Loop time of 1.26549 on 1 procs for 607 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 = -127.241247461 -127.243169346 -127.243169346 Force two-norm initial, final = 0.641103 1.08174e-07 Force max component initial, final = 0.622837 5.68839e-08 Final line search alpha, max atom move = 1 5.68839e-08 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98185 | 0.98185 | 0.98185 | 0.0 | 77.59 Neigh | 0.12565 | 0.12565 | 0.12565 | 0.0 | 9.93 Comm | 0.042465 | 0.042465 | 0.042465 | 0.0 | 3.36 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.06 Other | | 0.1146 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51571 ave 51571 max 51571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51571 Ave neighs/atom = 444.578 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 : 1747808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747808 -127.21765 -127.21765 68.478467 -18.413616 4.6263494 219.22267 -127.21765 0 1747900 -127.21865 -127.21865 2.1874262 -0.65301996 5.2695276 1.9457709 -127.21865 0 1748000 -127.21867 -127.21867 -0.13364581 0.31624828 -0.11420761 -0.60297811 -127.21867 0 1748100 -127.21867 -127.21867 0.27693505 0.28657936 0.10191239 0.4423134 -127.21867 0 1748200 -127.21867 -127.21867 -0.018633452 -0.031306841 -0.010030495 -0.014563018 -127.21867 0 1748300 -127.21867 -127.21867 -0.014109205 -0.017056872 -0.032126577 0.0068558354 -127.21867 0 1748400 -127.21867 -127.21867 5.1488283e-06 0.00025654253 -0.00049609229 0.00025499625 -127.21867 0 1748500 -127.21867 -127.21867 -2.1991413e-06 -2.0300864e-06 -4.0576107e-06 -5.0972682e-07 -127.21867 0 1748597 -127.21867 -127.21867 -7.5868639e-08 -1.816699e-07 -3.114168e-08 -1.4794338e-08 -127.21867 0 Loop time of 1.59002 on 1 procs for 789 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 = -127.217653701 -127.218669084 -127.218669084 Force two-norm initial, final = 0.464829 3.83396e-10 Force max component initial, final = 0.452611 3.75156e-10 Final line search alpha, max atom move = 1 3.75156e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2404 | 1.2404 | 1.2404 | 0.0 | 78.01 Neigh | 0.11799 | 0.11799 | 0.11799 | 0.0 | 7.42 Comm | 0.053631 | 0.053631 | 0.053631 | 0.0 | 3.37 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.06 Other | | 0.1768 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51512 ave 51512 max 51512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51512 Ave neighs/atom = 444.069 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 : 1748597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748597 -127.20299 -127.20299 41.979745 -13.670854 3.9346453 135.67544 -127.20299 0 1748600 -127.20303 -127.20303 33.51008 16.851086 11.618566 72.060587 -127.20303 0 1748700 -127.20338 -127.20338 -0.61326729 -1.5523395 0.21476235 -0.50222473 -127.20338 0 1748800 -127.20339 -127.20339 -0.0070284418 -0.062584099 0.0055882602 0.035910514 -127.20339 0 1748900 -127.20339 -127.20339 -0.00035669525 -0.00037122876 -0.0010131569 0.00031429994 -127.20339 0 1748986 -127.20339 -127.20339 0.00011739023 4.8270659e-05 3.6240758e-05 0.00026765927 -127.20339 0 Loop time of 0.784416 on 1 procs for 389 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 = -127.202992074 -127.203387226 -127.203387226 Force two-norm initial, final = 0.288149 5.73982e-07 Force max component initial, final = 0.280171 5.52721e-07 Final line search alpha, max atom move = 1 5.52721e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58968 | 0.58968 | 0.58968 | 0.0 | 75.17 Neigh | 0.077301 | 0.077301 | 0.077301 | 0.0 | 9.85 Comm | 0.037624 | 0.037624 | 0.037624 | 0.0 | 4.80 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.06 Other | | 0.07923 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51528 ave 51528 max 51528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51528 Ave neighs/atom = 444.207 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 : 1748986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748986 -127.19709 -127.19709 16.461271 -4.2972581 0.31460961 53.366463 -127.19709 0 1749000 -127.19714 -127.19714 4.3009162 8.0570017 -1.2869963 6.1327433 -127.19714 0 1749100 -127.19715 -127.19715 0.21162914 0.1597751 0.17874742 0.29636491 -127.19715 0 1749200 -127.19715 -127.19715 -0.0069255376 -0.040161835 -0.0075668219 0.026952044 -127.19715 0 1749300 -127.19715 -127.19715 0.00054709257 0.0023152437 -0.00047456122 -0.00019940481 -127.19715 0 1749313 -127.19715 -127.19715 -0.00045791322 0.00096081713 0.0010122893 -0.0033468461 -127.19715 0 Loop time of 0.628643 on 1 procs for 327 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 = -127.197088827 -127.197153823 -127.197153823 Force two-norm initial, final = 0.11324 7.55942e-06 Force max component initial, final = 0.110216 6.91212e-06 Final line search alpha, max atom move = 1 6.91212e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50346 | 0.50346 | 0.50346 | 0.0 | 80.09 Neigh | 0.040971 | 0.040971 | 0.040971 | 0.0 | 6.52 Comm | 0.02146 | 0.02146 | 0.02146 | 0.0 | 3.41 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.06 Other | | 0.06227 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1749313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749313 -127.19991 -127.19991 -4.7867682 6.0405887 0.80661716 -21.207511 -127.19991 0 1749400 -127.19992 -127.19992 0.052985178 0.034021561 0.1126594 0.012274572 -127.19992 0 1749500 -127.19992 -127.19992 -0.035804446 -0.025142147 -0.050716676 -0.031554514 -127.19992 0 1749600 -127.19992 -127.19992 0.003453785 0.0037036332 0.001395756 0.0052619658 -127.19992 0 1749700 -127.19992 -127.19992 -0.00017081599 0.00042928444 -0.00020385836 -0.00073787407 -127.19992 0 1749800 -127.19992 -127.19992 2.8093284e-07 3.5521488e-07 3.5446236e-07 1.3312127e-07 -127.19992 0 1749900 -127.19992 -127.19992 -3.3946163e-09 -5.2869939e-09 -2.6112084e-09 -2.2856465e-09 -127.19992 0 1749973 -127.19992 -127.19992 2.9325926e-10 2.8393924e-10 1.5924461e-09 -9.9660753e-10 -127.19992 0 Loop time of 1.29112 on 1 procs for 660 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 = -127.199905762 -127.199916936 -127.199916936 Force two-norm initial, final = 0.0466926 4.5467e-12 Force max component initial, final = 0.0438012 3.28893e-12 Final line search alpha, max atom move = 1 3.28893e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0558 | 1.0558 | 1.0558 | 0.0 | 81.77 Neigh | 0.03081 | 0.03081 | 0.03081 | 0.0 | 2.39 Comm | 0.048635 | 0.048635 | 0.048635 | 0.0 | 3.77 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.06 Other | | 0.155 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1749973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749973 -127.2114 -127.2114 -31.396459 7.7756848 -2.0950041 -99.870056 -127.2114 0 1750000 -127.2116 -127.2116 3.3687134 6.7988962 9.9802344 -6.6729904 -127.2116 0 1750100 -127.21163 -127.21163 0.99405957 2.7867459 0.81995643 -0.62452361 -127.21163 0 1750200 -127.21163 -127.21163 -0.18622403 0.13102095 -0.069849739 -0.61984329 -127.21163 0 1750300 -127.21163 -127.21163 0.042601535 0.022778886 0.02542058 0.079605139 -127.21163 0 1750400 -127.21163 -127.21163 -0.0032901095 -0.0035936312 -0.0029145559 -0.0033621413 -127.21163 0 1750500 -127.21163 -127.21163 -0.00012062494 -0.00013985176 -0.00011357744 -0.00010844562 -127.21163 0 1750589 -127.21163 -127.21163 2.4909534e-05 1.0357849e-05 2.4522619e-05 3.9848135e-05 -127.21163 0 Loop time of 1.22348 on 1 procs for 616 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 = -127.21140248 -127.21162818 -127.21162818 Force two-norm initial, final = 0.211648 9.95698e-08 Force max component initial, final = 0.206264 8.22992e-08 Final line search alpha, max atom move = 1 8.22992e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96684 | 0.96684 | 0.96684 | 0.0 | 79.02 Neigh | 0.08609 | 0.08609 | 0.08609 | 0.0 | 7.04 Comm | 0.052735 | 0.052735 | 0.052735 | 0.0 | 4.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.06 Other | | 0.117 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51515 ave 51515 max 51515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51515 Ave neighs/atom = 444.095 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 : 1750589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750589 -127.23175 -127.23175 -53.142149 17.849117 -3.6015586 -173.67401 -127.23175 0 1750600 -127.23231 -127.23231 -1.7118916 -1.5574911 -0.74575695 -2.8324266 -127.23231 0 1750700 -127.23244 -127.23244 3.6532661 0.27132138 10.121075 0.56740213 -127.23244 0 1750800 -127.23245 -127.23245 -0.22901602 -0.35543175 0.0038625551 -0.33547886 -127.23245 0 1750900 -127.23245 -127.23245 -0.050269864 0.17889078 -0.24442953 -0.085270844 -127.23245 0 1751000 -127.23245 -127.23245 0.0020978803 0.0082202889 -0.0074039329 0.005477285 -127.23245 0 1751100 -127.23245 -127.23245 -3.2819113e-05 -0.00022897737 -0.00031561365 0.00044613369 -127.23245 0 1751200 -127.23245 -127.23245 -1.3099474e-06 1.7924773e-05 -1.2268913e-05 -9.5857026e-06 -127.23245 0 1751300 -127.23245 -127.23245 -3.3138315e-05 -3.2854132e-05 -3.2232445e-05 -3.4328367e-05 -127.23245 0 1751400 -127.23245 -127.23245 -1.337447e-09 -6.8170675e-09 2.6023105e-11 2.7787035e-09 -127.23245 0 1751415 -127.23245 -127.23245 8.0415796e-09 9.2907028e-09 5.5366799e-09 9.297356e-09 -127.23245 0 Loop time of 1.66095 on 1 procs for 826 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 = -127.231747794 -127.232447037 -127.232447037 Force two-norm initial, final = 0.368899 3.08614e-11 Force max component initial, final = 0.35866 1.92003e-11 Final line search alpha, max atom move = 1 1.92003e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3229 | 1.3229 | 1.3229 | 0.0 | 79.64 Neigh | 0.093695 | 0.093695 | 0.093695 | 0.0 | 5.64 Comm | 0.05503 | 0.05503 | 0.05503 | 0.0 | 3.31 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.06 Other | | 0.1881 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51542 ave 51542 max 51542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51542 Ave neighs/atom = 444.328 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 : 1751415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751415 -127.26125 -127.26125 -77.744924 19.5748 -5.1001469 -247.70943 -127.26125 0 1751500 -127.26266 -127.26266 7.0606313 -0.0549663 12.564748 8.6721118 -127.26266 0 1751600 -127.26269 -127.26269 -0.21071567 -0.12162651 -1.2386294 0.72810896 -127.26269 0 1751700 -127.2627 -127.2627 0.46941423 -0.23572974 1.4661962 0.17777618 -127.2627 0 1751800 -127.2627 -127.2627 0.0048497877 0.10028146 -0.023674056 -0.062058036 -127.2627 0 1751900 -127.2627 -127.2627 0.22274529 0.23844182 0.12134993 0.30844411 -127.2627 0 1752000 -127.2627 -127.2627 0.010218435 0.15312458 -0.11258925 -0.0098800263 -127.2627 0 1752100 -127.2627 -127.2627 0.0020423176 0.019695172 0.027175971 -0.04074419 -127.2627 0 1752200 -127.2627 -127.2627 -0.00095102648 0.00031717126 -0.0017788271 -0.0013914236 -127.2627 0 1752300 -127.2627 -127.2627 -0.00016739373 -0.0002014966 -0.0001725114 -0.0001281732 -127.2627 0 1752400 -127.2627 -127.2627 -4.2216713e-08 -6.1213506e-08 -1.148177e-07 4.938107e-08 -127.2627 0 1752500 -127.2627 -127.2627 4.0363948e-10 -4.2879968e-09 1.0195928e-09 4.4793224e-09 -127.2627 0 1752548 -127.2627 -127.2627 1.5156797e-09 1.9156414e-09 2.284582e-09 3.4681573e-10 -127.2627 0 Loop time of 2.20009 on 1 procs for 1133 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 = -127.261249005 -127.262695431 -127.262695431 Force two-norm initial, final = 0.525022 1.60358e-11 Force max component initial, final = 0.511472 4.71622e-12 Final line search alpha, max atom move = 1 4.71622e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7947 | 1.7947 | 1.7947 | 0.0 | 81.57 Neigh | 0.10006 | 0.10006 | 0.10006 | 0.0 | 4.55 Comm | 0.072844 | 0.072844 | 0.072844 | 0.0 | 3.31 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.06 Other | | 0.2309 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51574 ave 51574 max 51574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51574 Ave neighs/atom = 444.603 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 : 1752548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752548 -127.30026 -127.30026 -101.25292 24.173479 -7.7516894 -320.18056 -127.30026 0 1752600 -127.30258 -127.30258 -65.552309 -72.34049 -114.28233 -10.034103 -127.30258 0 1752700 -127.30272 -127.30272 0.018362581 0.93044397 0.23514457 -1.1105008 -127.30272 0 1752800 -127.30272 -127.30272 -0.44298945 -0.84045628 -0.24254053 -0.24597156 -127.30272 0 1752900 -127.30272 -127.30272 0.19568467 0.31447162 -0.072252793 0.34483518 -127.30272 0 1753000 -127.30272 -127.30272 0.0034805686 -0.0049696395 0.010242801 0.0051685441 -127.30272 0 1753068 -127.30272 -127.30272 0.00041700092 0.0012981617 -0.00097897238 0.00093181344 -127.30272 0 Loop time of 1.09973 on 1 procs for 520 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 = -127.300259791 -127.302723193 -127.302723193 Force two-norm initial, final = 0.678471 6.58383e-06 Force max component initial, final = 0.660956 2.67893e-06 Final line search alpha, max atom move = 1 2.67893e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80116 | 0.80116 | 0.80116 | 0.0 | 72.85 Neigh | 0.15116 | 0.15116 | 0.15116 | 0.0 | 13.75 Comm | 0.038203 | 0.038203 | 0.038203 | 0.0 | 3.47 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.05 Other | | 0.1085 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51606 ave 51606 max 51606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51606 Ave neighs/atom = 444.879 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 : 1753068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753068 -127.34927 -127.34927 -120.23135 29.185885 -3.1901608 -386.68976 -127.34927 0 1753100 -127.35271 -127.35271 0.42903657 -21.357494 25.90515 -3.2605467 -127.35271 0 1753200 -127.35299 -127.35299 -2.2096254 1.9896702 -5.0310764 -3.5874701 -127.35299 0 1753300 -127.35299 -127.35299 0.18828749 0.70398526 -0.09397197 -0.045150824 -127.35299 0 1753400 -127.35299 -127.35299 0.11395195 0.23073614 -0.24110558 0.35222528 -127.35299 0 1753500 -127.35299 -127.35299 0.025552924 0.24728961 -0.305253 0.13462216 -127.35299 0 1753600 -127.35299 -127.35299 -0.007574656 0.01542669 -0.021577748 -0.01657291 -127.35299 0 1753697 -127.35299 -127.35299 -0.0033585545 -0.010894474 -0.021601663 0.022420473 -127.35299 0 Loop time of 1.31176 on 1 procs for 629 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 = -127.349272986 -127.352989076 -127.352989076 Force two-norm initial, final = 0.819526 6.83938e-05 Force max component initial, final = 0.798009 4.62691e-05 Final line search alpha, max atom move = 1 4.62691e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0107 | 1.0107 | 1.0107 | 0.0 | 77.05 Neigh | 0.11797 | 0.11797 | 0.11797 | 0.0 | 8.99 Comm | 0.051599 | 0.051599 | 0.051599 | 0.0 | 3.93 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.05 Other | | 0.1306 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51652 ave 51652 max 51652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51652 Ave neighs/atom = 445.276 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 : 1753697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753697 -127.40863 -127.40863 -144.88688 26.875025 -5.2637493 -456.27192 -127.40863 0 1753700 -127.40908 -127.40908 41.937231 -146.24827 -73.677211 345.73717 -127.40908 0 1753800 -127.41371 -127.41371 19.996534 22.361452 33.132519 4.4956298 -127.41371 0 1753900 -127.41387 -127.41387 -4.9053699 -12.884782 0.71713688 -2.5484648 -127.41387 0 1754000 -127.41388 -127.41388 -1.368347 -2.0921467 -0.47340678 -1.5394875 -127.41388 0 1754100 -127.41388 -127.41388 -0.092532533 0.21327419 -0.34003762 -0.15083417 -127.41388 0 1754200 -127.41388 -127.41388 -0.10859879 -0.15506683 0.046728244 -0.21745778 -127.41388 0 1754300 -127.41388 -127.41388 0.001738608 -0.014277877 -0.035195751 0.054689452 -127.41388 0 1754400 -127.41388 -127.41388 0.0013707372 0.0057886294 0.003025499 -0.0047019168 -127.41388 0 1754486 -127.41388 -127.41388 0.00035919166 -0.0042266118 0.0001135659 0.0051906209 -127.41388 0 Loop time of 1.74028 on 1 procs for 789 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 = -127.408632418 -127.413880637 -127.413880637 Force two-norm initial, final = 0.965821 1.39251e-05 Force max component initial, final = 0.94126 1.0708e-05 Final line search alpha, max atom move = 1 1.0708e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.263 | 1.263 | 1.263 | 0.0 | 72.57 Neigh | 0.23959 | 0.23959 | 0.23959 | 0.0 | 13.77 Comm | 0.071074 | 0.071074 | 0.071074 | 0.0 | 4.08 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.06 Other | | 0.1654 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51698 ave 51698 max 51698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51698 Ave neighs/atom = 445.672 Neighbor list builds = 196 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754486 -127.47851 -127.47851 -168.60246 22.666487 -8.5510151 -519.92285 -127.47851 0 1754500 -127.4841 -127.4841 -102.08316 -96.229125 -76.32928 -133.69106 -127.4841 0 1754600 -127.48542 -127.48542 3.6156351 5.6867383 2.1647647 2.9954022 -127.48542 0 1754700 -127.48546 -127.48546 -0.36545936 0.89622407 -1.9027356 -0.089866552 -127.48546 0 1754800 -127.48546 -127.48546 0.15241427 0.9779934 -0.081448959 -0.43930165 -127.48546 0 1754900 -127.48546 -127.48546 0.0050514959 -0.010736148 -0.019353521 0.045244156 -127.48546 0 1755000 -127.48546 -127.48546 0.0034579632 0.015163325 -0.004540983 -0.00024845189 -127.48546 0 1755100 -127.48546 -127.48546 0.0028898296 0.0032520317 0.0014546708 0.0039627864 -127.48546 0 1755200 -127.48546 -127.48546 -0.00038165233 -0.0007803982 -5.8910415e-05 -0.00030564836 -127.48546 0 1755300 -127.48546 -127.48546 -7.5913234e-06 3.8454242e-06 -1.8892149e-05 -7.7272455e-06 -127.48546 0 1755400 -127.48546 -127.48546 -2.0079157e-09 -8.5046183e-09 1.2666589e-08 -1.0185718e-08 -127.48546 0 1755500 -127.48546 -127.48546 2.8675776e-10 4.6705837e-10 7.7710294e-10 -3.8388804e-10 -127.48546 0 1755501 -127.48546 -127.48546 3.0544316e-11 1.1132194e-09 -1.0992683e-09 7.7681795e-11 -127.48546 0 Loop time of 1.88702 on 1 procs for 1015 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 = -127.478505151 -127.485463285 -127.485463285 Force two-norm initial, final = 1.09979 3.57253e-12 Force max component initial, final = 1.0721 2.29422e-12 Final line search alpha, max atom move = 1 2.29422e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4577 | 1.4577 | 1.4577 | 0.0 | 77.25 Neigh | 0.15583 | 0.15583 | 0.15583 | 0.0 | 8.26 Comm | 0.076001 | 0.076001 | 0.076001 | 0.0 | 4.03 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.02 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.06 Other | | 0.196 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51738 ave 51738 max 51738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51738 Ave neighs/atom = 446.017 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755501 -127.55858 -127.55858 -190.77606 15.941815 -8.1824879 -580.08751 -127.55858 0 1755600 -127.56725 -127.56725 -2.149741 0.65543958 -1.7893805 -5.3152822 -127.56725 0 1755700 -127.56731 -127.56731 -3.0734785 -4.8973775 -3.309486 -1.0135719 -127.56731 0 1755800 -127.56731 -127.56731 0.45298355 0.054958089 0.57643264 0.72755991 -127.56731 0 1755900 -127.56731 -127.56731 0.13577037 0.10340383 0.17698984 0.12691744 -127.56731 0 1756000 -127.56731 -127.56731 0.01797603 0.029391742 0.022008004 0.0025283437 -127.56731 0 1756100 -127.56731 -127.56731 0.016282961 0.020612027 0.041603045 -0.013366188 -127.56731 0 1756200 -127.56731 -127.56731 0.03037998 0.030690631 0.073107691 -0.012658382 -127.56731 0 1756300 -127.56731 -127.56731 0.0052340682 -0.0041595829 0.025957668 -0.0060958811 -127.56731 0 1756400 -127.56731 -127.56731 -0.003500393 -0.0021016533 -0.0040004407 -0.0043990849 -127.56731 0 1756500 -127.56731 -127.56731 -9.4355167e-05 -0.00030463169 -0.00084783184 0.00086939803 -127.56731 0 1756600 -127.56731 -127.56731 -9.1966262e-08 -1.0554973e-06 1.0023916e-06 -2.2279307e-07 -127.56731 0 1756700 -127.56731 -127.56731 7.2259025e-09 8.5534899e-09 -4.0203696e-09 1.7144587e-08 -127.56731 0 1756800 -127.56731 -127.56731 2.0891647e-09 -3.5638286e-10 5.2531701e-09 1.3707068e-09 -127.56731 0 1756854 -127.56731 -127.56731 -4.679118e-10 -3.6416687e-10 7.9176927e-10 -1.8313378e-09 -127.56731 0 Loop time of 2.44345 on 1 procs for 1353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.558582179 -127.567312678 -127.567312678 Force two-norm initial, final = 1.22586 4.48497e-12 Force max component initial, final = 1.19558 3.77454e-12 Final line search alpha, max atom move = 1 3.77454e-12 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9233 | 1.9233 | 1.9233 | 0.0 | 78.71 Neigh | 0.16609 | 0.16609 | 0.16609 | 0.0 | 6.80 Comm | 0.091577 | 0.091577 | 0.091577 | 0.0 | 3.75 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.07 Other | | 0.2605 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756854 -127.64755 -127.64755 -202.74835 7.1881214 -2.2976067 -613.13556 -127.64755 0 1756900 -127.65686 -127.65686 -21.746554 -54.713092 -65.451884 54.925313 -127.65686 0 1757000 -127.65752 -127.65752 -3.8394241 -1.0740427 -5.8706571 -4.5735727 -127.65752 0 1757100 -127.65763 -127.65763 -2.1475588 -1.4928645 -2.8390146 -2.1107973 -127.65763 0 1757200 -127.65763 -127.65763 -0.12054302 -1.074123 0.24430786 0.46818606 -127.65763 0 1757300 -127.65763 -127.65763 0.023654274 0.011243846 -0.095225809 0.15494478 -127.65763 0 1757400 -127.65763 -127.65763 0.0013008496 -0.0064980339 0.015710688 -0.0053101055 -127.65763 0 1757500 -127.65763 -127.65763 4.2126008e-05 -4.0713508e-05 -0.00013687015 0.00030396168 -127.65763 0 1757600 -127.65763 -127.65763 0.00026990925 0.00032784614 0.00032864607 0.00015323553 -127.65763 0 1757613 -127.65763 -127.65763 1.0195068e-06 2.8723598e-06 -7.1672916e-07 9.0288977e-07 -127.65763 0 Loop time of 1.42875 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.647546147 -127.657631577 -127.657631577 Force two-norm initial, final = 1.29591 1.61646e-08 Force max component initial, final = 1.26299 5.91275e-09 Final line search alpha, max atom move = 1 5.91275e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0759 | 1.0759 | 1.0759 | 0.0 | 75.30 Neigh | 0.15157 | 0.15157 | 0.15157 | 0.0 | 10.61 Comm | 0.054674 | 0.054674 | 0.054674 | 0.0 | 3.83 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.06 Other | | 0.1455 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51739 ave 51739 max 51739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51739 Ave neighs/atom = 446.026 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757613 -127.74177 -127.74177 -209.39341 -11.056729 5.4446636 -622.56817 -127.74177 0 1757700 -127.75223 -127.75223 -14.926309 -10.27346 1.7628813 -36.268347 -127.75223 0 1757800 -127.75243 -127.75243 -0.5365551 -1.1213072 0.49469559 -0.9830537 -127.75243 0 1757900 -127.75243 -127.75243 0.75150619 1.0563216 0.51852645 0.67967052 -127.75243 0 1758000 -127.75243 -127.75243 1.0120238 1.6324568 1.1000816 0.30353287 -127.75243 0 1758100 -127.75243 -127.75243 0.16376236 0.10044434 0.1591873 0.23165545 -127.75243 0 1758200 -127.75243 -127.75243 0.10177441 0.039401301 0.098942607 0.16697931 -127.75243 0 1758300 -127.75243 -127.75243 0.07862484 0.046495092 0.058865017 0.13051441 -127.75243 0 1758400 -127.75243 -127.75243 0.0011051919 0.0072543766 0.0053124481 -0.0092512489 -127.75243 0 1758500 -127.75243 -127.75243 0.0010204499 0.0018338577 0.00028288957 0.00094460249 -127.75243 0 1758600 -127.75243 -127.75243 7.4487822e-06 6.0126331e-06 8.727264e-06 7.6064495e-06 -127.75243 0 1758700 -127.75243 -127.75243 -3.2903529e-06 -2.5721026e-06 -2.0741977e-06 -5.2247585e-06 -127.75243 0 1758787 -127.75243 -127.75243 -1.1039787e-09 -1.2935076e-09 3.8510081e-10 -2.4035294e-09 -127.75243 0 Loop time of 2.13775 on 1 procs for 1174 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.741765449 -127.752429637 -127.752429637 Force two-norm initial, final = 1.31652 8.30097e-12 Force max component initial, final = 1.2817 4.94857e-12 Final line search alpha, max atom move = 1 4.94857e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6688 | 1.6688 | 1.6688 | 0.0 | 78.06 Neigh | 0.15764 | 0.15764 | 0.15764 | 0.0 | 7.37 Comm | 0.080986 | 0.080986 | 0.080986 | 0.0 | 3.79 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.06 Other | | 0.2287 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51762 ave 51762 max 51762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51762 Ave neighs/atom = 446.224 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758787 -127.83489 -127.83489 -204.8381 -35.585478 15.722021 -594.65085 -127.83489 0 1758800 -127.84273 -127.84273 17.537682 -6.8997562 -24.655262 84.168065 -127.84273 0 1758900 -127.84461 -127.84461 -0.19160725 -3.7968281 0.39256701 2.8294393 -127.84461 0 1759000 -127.84471 -127.84471 0.16855065 0.81590666 -0.27897999 -0.031274719 -127.84471 0 1759100 -127.84472 -127.84472 -0.49304255 -0.62678602 -0.074928526 -0.7774131 -127.84472 0 1759200 -127.84472 -127.84472 -1.8607926 -0.62447835 -2.8522224 -2.1056769 -127.84472 0 1759300 -127.84472 -127.84472 0.10946144 0.085688045 0.14934014 0.093356151 -127.84472 0 1759400 -127.84472 -127.84472 0.03215856 0.032448831 0.03385697 0.03016988 -127.84472 0 1759500 -127.84472 -127.84472 -0.043774278 0.019017093 -0.091820955 -0.058518973 -127.84472 0 1759600 -127.84472 -127.84472 -0.0063325958 0.0037450998 -0.022586108 -0.00015677932 -127.84472 0 1759700 -127.84472 -127.84472 -0.00068880761 -0.0006093068 -0.0005851632 -0.00087195283 -127.84472 0 1759743 -127.84472 -127.84472 5.4281826e-06 1.5379384e-05 1.2961499e-05 -1.2056335e-05 -127.84472 0 Loop time of 1.74507 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 = -127.834889395 -127.844716061 -127.844716061 Force two-norm initial, final = 1.25995 1.55706e-07 Force max component initial, final = 1.22353 3.28983e-08 Final line search alpha, max atom move = 1 3.28983e-08 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3473 | 1.3473 | 1.3473 | 0.0 | 77.21 Neigh | 0.14697 | 0.14697 | 0.14697 | 0.0 | 8.42 Comm | 0.066321 | 0.066321 | 0.066321 | 0.0 | 3.80 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.07 Other | | 0.1831 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759743 -127.91703 -127.91703 -179.07973 -63.042657 35.28272 -509.47925 -127.91703 0 1759800 -127.92384 -127.92384 -3.123711 2.3507125 -6.4478907 -5.2739549 -127.92384 0 1759900 -127.92417 -127.92417 -0.061826157 1.7513289 -0.60760214 -1.3292053 -127.92417 0 1760000 -127.92418 -127.92418 -1.247789 -0.53850728 -0.75945213 -2.4454077 -127.92418 0 1760100 -127.92418 -127.92418 -0.08389653 -0.32356492 -0.23050263 0.30237795 -127.92418 0 1760200 -127.92418 -127.92418 0.0094814573 -0.018379943 0.012477988 0.034346327 -127.92418 0 1760257 -127.92418 -127.92418 -0.01163278 -0.026722675 0.020492384 -0.028668048 -127.92418 0 Loop time of 1.20457 on 1 procs for 514 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.917030904 -127.924180084 -127.924180084 Force two-norm initial, final = 1.08749 9.18047e-05 Force max component initial, final = 1.04774 5.89609e-05 Final line search alpha, max atom move = 1 5.89609e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84374 | 0.84374 | 0.84374 | 0.0 | 70.04 Neigh | 0.20216 | 0.20216 | 0.20216 | 0.0 | 16.78 Comm | 0.043375 | 0.043375 | 0.043375 | 0.0 | 3.60 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.05 Other | | 0.1146 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 158 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 : 1760257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760257 -127.97547 -127.97547 -124.83061 -88.084879 62.009754 -348.4167 -127.97547 0 1760300 -127.97855 -127.97855 -0.40600968 13.511239 -18.472668 3.7433999 -127.97855 0 1760400 -127.97882 -127.97882 0.23776228 0.18772504 0.36909643 0.15646536 -127.97882 0 1760500 -127.97882 -127.97882 -0.11990882 0.090571237 -0.31578065 -0.13451705 -127.97882 0 1760600 -127.97882 -127.97882 -0.045672526 -0.027887127 -0.12135422 0.012223769 -127.97882 0 1760700 -127.97882 -127.97882 -0.00628315 -0.0012618577 -0.013124799 -0.0044627931 -127.97882 0 1760740 -127.97882 -127.97882 -0.012346678 0.00081338152 0.011608172 -0.049461588 -127.97882 0 Loop time of 1.04461 on 1 procs for 483 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 = -127.975473226 -127.978819495 -127.978819495 Force two-norm initial, final = 0.769876 0.000114946 Force max component initial, final = 0.716203 0.00010168 Final line search alpha, max atom move = 1 0.00010168 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76175 | 0.76175 | 0.76175 | 0.0 | 72.92 Neigh | 0.12582 | 0.12582 | 0.12582 | 0.0 | 12.04 Comm | 0.04797 | 0.04797 | 0.04797 | 0.0 | 4.59 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.05 Other | | 0.1084 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 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 : 1760740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760740 -127.99988 -127.99988 -53.635277 -112.85165 92.355552 -140.40973 -127.99988 0 1760800 -128.00038 -128.00038 4.9355425 11.017281 -4.3887101 8.1780569 -128.00038 0 1760900 -128.00042 -128.00042 1.6459856 4.4859556 3.0397105 -2.5877094 -128.00042 0 1761000 -128.00042 -128.00042 -0.26652695 -0.75121464 0.66255372 -0.71091994 -128.00042 0 1761100 -128.00042 -128.00042 -0.602685 -1.3459771 -0.2977006 -0.16437724 -128.00042 0 1761200 -128.00042 -128.00042 0.22578017 0.30341961 0.1027561 0.2711648 -128.00042 0 1761300 -128.00042 -128.00042 0.0011818894 0.0012442721 -0.0018343389 0.0041357351 -128.00042 0 1761400 -128.00042 -128.00042 0.0051059931 0.0061110361 0.0029243202 0.006282623 -128.00042 0 1761449 -128.00042 -128.00042 -0.00030208109 -0.00038642487 -0.00068402721 0.00016420882 -128.00042 0 Loop time of 1.49647 on 1 procs for 709 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 = -127.999879698 -128.000422409 -128.000422409 Force two-norm initial, final = 0.421927 1.97944e-06 Force max component initial, final = 0.288543 1.4053e-06 Final line search alpha, max atom move = 1 1.4053e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1292 | 1.1292 | 1.1292 | 0.0 | 75.46 Neigh | 0.16075 | 0.16075 | 0.16075 | 0.0 | 10.74 Comm | 0.051672 | 0.051672 | 0.051672 | 0.0 | 3.45 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.06 Other | | 0.1538 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 Neighbor list builds = 124 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 : 1761449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761449 -127.98896 -127.98896 22.62957 -123.47878 115.79266 75.574831 -127.98896 0 1761500 -127.98916 -127.98916 2.3740128 3.7006364 2.7388427 0.68255941 -127.98916 0 1761600 -127.98917 -127.98917 0.57062039 0.82141942 0.12238372 0.76805803 -127.98917 0 1761700 -127.98917 -127.98917 0.19926327 0.10751007 0.51321652 -0.022936774 -127.98917 0 1761800 -127.98917 -127.98917 -0.0047119875 -0.006729347 0.0042047835 -0.011611399 -127.98917 0 1761900 -127.98917 -127.98917 6.6969296e-07 0.00045432848 1.892962e-06 -0.00045421237 -127.98917 0 1762000 -127.98917 -127.98917 8.3479998e-09 3.3624856e-08 3.3172936e-08 -4.1753793e-08 -127.98917 0 1762034 -127.98917 -127.98917 -3.6387177e-08 2.2688722e-07 1.5115662e-07 -4.8720537e-07 -127.98917 0 Loop time of 1.15689 on 1 procs for 585 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 = -127.988958913 -127.989169079 -127.989169079 Force two-norm initial, final = 0.383108 1.15076e-09 Force max component initial, final = 0.25372 1.00107e-09 Final line search alpha, max atom move = 1 1.00107e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90868 | 0.90868 | 0.90868 | 0.0 | 78.55 Neigh | 0.079469 | 0.079469 | 0.079469 | 0.0 | 6.87 Comm | 0.058177 | 0.058177 | 0.058177 | 0.0 | 5.03 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.1097 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1762034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762034 -127.95152 -127.95152 87.134897 -117.66416 127.35248 251.71637 -127.95152 0 1762100 -127.95309 -127.95309 -12.176282 -33.602815 13.763091 -16.68912 -127.95309 0 1762200 -127.95315 -127.95315 0.22748487 0.45265176 -0.39510815 0.62491101 -127.95315 0 1762300 -127.95315 -127.95315 0.14191142 0.68576249 -0.30216798 0.042139754 -127.95315 0 1762400 -127.95315 -127.95315 -0.07491892 -0.038203419 -0.021033287 -0.16552005 -127.95315 0 1762500 -127.95315 -127.95315 0.036083081 0.021946877 0.039528871 0.046773496 -127.95315 0 1762600 -127.95315 -127.95315 -0.00065268567 0.011974407 -0.0013181395 -0.012614325 -127.95315 0 1762649 -127.95315 -127.95315 -0.0017500054 -0.0034367958 -0.0049464898 0.0031332692 -127.95315 0 Loop time of 1.2601 on 1 procs for 615 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 = -127.951523409 -127.953153621 -127.953153621 Force two-norm initial, final = 0.641422 2.09836e-05 Force max component initial, final = 0.517246 1.01647e-05 Final line search alpha, max atom move = 1 1.01647e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96811 | 0.96811 | 0.96811 | 0.0 | 76.83 Neigh | 0.09869 | 0.09869 | 0.09869 | 0.0 | 7.83 Comm | 0.049237 | 0.049237 | 0.049237 | 0.0 | 3.91 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.06 Other | | 0.1431 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1762649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762649 -127.99635 -127.99635 -105.34527 -20.462668 -4.4897698 -291.08336 -127.99635 0 1762700 -127.99851 -127.99851 -2.770669 -3.5720063 -4.0401267 -0.69987406 -127.99851 0 1762800 -127.99865 -127.99865 -0.18900994 -0.26945957 0.17753227 -0.47510252 -127.99865 0 1762900 -127.99865 -127.99865 0.19657612 0.39252512 0.44098247 -0.24377923 -127.99865 0 1763000 -127.99865 -127.99865 -0.037238918 -0.084625546 -0.043900581 0.016809373 -127.99865 0 1763100 -127.99865 -127.99865 0.007346343 0.0091809916 0.0081580123 0.0047000251 -127.99865 0 1763123 -127.99865 -127.99865 0.011221087 0.0066770166 0.012102358 0.014883887 -127.99865 0 Loop time of 1.05837 on 1 procs for 474 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 = -127.996347058 -127.998652182 -127.998652182 Force two-norm initial, final = 0.617569 4.38243e-05 Force max component initial, final = 0.598247 3.05918e-05 Final line search alpha, max atom move = 1 3.05918e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77764 | 0.77764 | 0.77764 | 0.0 | 73.48 Neigh | 0.13981 | 0.13981 | 0.13981 | 0.0 | 13.21 Comm | 0.036422 | 0.036422 | 0.036422 | 0.0 | 3.44 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.05 Other | | 0.1038 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1763123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763123 -127.95202 -127.95202 110.11409 -120.67786 139.81411 311.20603 -127.95202 0 1763200 -127.95437 -127.95437 1.4437063 34.218743 -20.86153 -9.0260944 -127.95437 0 1763300 -127.95443 -127.95443 -0.12684968 0.55710336 -1.2230168 0.28536435 -127.95443 0 1763400 -127.95443 -127.95443 0.23298449 0.39136916 0.045560571 0.26202373 -127.95443 0 1763500 -127.95443 -127.95443 0.00089821969 -0.081668825 -0.030324256 0.11468774 -127.95443 0 1763600 -127.95443 -127.95443 -0.012054898 -0.0168396 -0.013684815 -0.0056402795 -127.95443 0 1763700 -127.95443 -127.95443 -0.0080183466 -0.010594742 -0.019473408 0.0060131101 -127.95443 0 1763800 -127.95443 -127.95443 -0.0034222251 -0.0081042135 -0.0045739069 0.0024114452 -127.95443 0 1763900 -127.95443 -127.95443 -0.0053439148 -0.0099654727 0.00037827431 -0.0064445461 -127.95443 0 1764000 -127.95443 -127.95443 -7.4544058e-06 -0.00050182432 0.00013756029 0.00034190081 -127.95443 0 1764100 -127.95443 -127.95443 0.00017944658 0.00022700866 0.00029279198 1.8539102e-05 -127.95443 0 1764200 -127.95443 -127.95443 -2.4996402e-07 1.0841483e-05 4.3468148e-06 -1.593819e-05 -127.95443 0 1764221 -127.95443 -127.95443 -5.1075966e-06 -3.833192e-06 -3.7730012e-06 -7.7165968e-06 -127.95443 0 Loop time of 2.22221 on 1 procs for 1098 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 = -127.95202111 -127.954431512 -127.954431512 Force two-norm initial, final = 0.76051 2.03593e-08 Force max component initial, final = 0.639453 1.58547e-08 Final line search alpha, max atom move = 1 1.58547e-08 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7855 | 1.7855 | 1.7855 | 0.0 | 80.35 Neigh | 0.13118 | 0.13118 | 0.13118 | 0.0 | 5.90 Comm | 0.073585 | 0.073585 | 0.073585 | 0.0 | 3.31 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.06 Other | | 0.2303 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764221 -127.90081 -127.90081 131.84729 -103.31115 131.03779 367.81524 -127.90081 0 1764300 -127.90387 -127.90387 -13.037617 -21.052237 -22.389909 4.3292939 -127.90387 0 1764400 -127.90396 -127.90396 0.23386964 0.3042602 0.12724913 0.27009957 -127.90396 0 1764500 -127.90396 -127.90396 -0.48175007 -0.81873911 -0.33274567 -0.29376542 -127.90396 0 1764600 -127.90396 -127.90396 -0.021788087 -0.021225897 -0.028311583 -0.015826781 -127.90396 0 1764700 -127.90396 -127.90396 0.094109143 0.21786981 0.028811726 0.035645895 -127.90396 0 1764800 -127.90396 -127.90396 0.00093346856 -0.0026515894 0.020452528 -0.015000533 -127.90396 0 1764900 -127.90396 -127.90396 0.00013249066 0.00032867554 0.00015232592 -8.3529467e-05 -127.90396 0 1765000 -127.90396 -127.90396 5.8620834e-08 2.5048948e-08 8.5662604e-08 6.5150948e-08 -127.90396 0 1765022 -127.90396 -127.90396 -6.6194318e-09 -1.5884844e-07 1.9649152e-07 -5.7501373e-08 -127.90396 0 Loop time of 1.53791 on 1 procs for 801 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 = -127.90080619 -127.903957019 -127.903957019 Force two-norm initial, final = 0.85022 5.33879e-10 Force max component initial, final = 0.755944 4.03903e-10 Final line search alpha, max atom move = 1 4.03903e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2023 | 1.2023 | 1.2023 | 0.0 | 78.18 Neigh | 0.075894 | 0.075894 | 0.075894 | 0.0 | 4.93 Comm | 0.079403 | 0.079403 | 0.079403 | 0.0 | 5.16 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.06 Other | | 0.1792 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 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 : 1765022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765022 -127.85188 -127.85188 129.53862 -86.027709 112.93876 361.7048 -127.85188 0 1765100 -127.85478 -127.85478 -33.155555 -13.115394 -55.024186 -31.327085 -127.85478 0 1765200 -127.85487 -127.85487 -0.07891223 -0.11371819 -0.16694126 0.043922761 -127.85487 0 1765300 -127.85487 -127.85487 0.2859779 -0.55272451 0.96511412 0.44554408 -127.85487 0 1765400 -127.85487 -127.85487 0.068063102 0.13249018 0.00038460916 0.071314521 -127.85487 0 1765500 -127.85487 -127.85487 -0.00097505472 0.0018002963 3.9754538e-05 -0.004765215 -127.85487 0 1765600 -127.85487 -127.85487 -0.00028049149 -0.00029809268 -0.00032960518 -0.00021377661 -127.85487 0 1765700 -127.85487 -127.85487 -4.6087289e-07 -5.7040078e-07 -2.6509871e-07 -5.4711918e-07 -127.85487 0 1765800 -127.85487 -127.85487 7.3979714e-10 2.3007699e-09 3.8830215e-09 -3.9643999e-09 -127.85487 0 1765900 -127.85487 -127.85487 1.5562181e-09 2.8415307e-09 -1.4662488e-08 1.6489612e-08 -127.85487 0 1765966 -127.85487 -127.85487 8.6703661e-10 1.269706e-09 6.3875718e-10 6.9264665e-10 -127.85487 0 Loop time of 1.64914 on 1 procs for 944 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 = -127.851875398 -127.854867106 -127.854867106 Force two-norm initial, final = 0.81864 3.81745e-12 Force max component initial, final = 0.743588 2.61127e-12 Final line search alpha, max atom move = 1 2.61127e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.287 | 1.287 | 1.287 | 0.0 | 78.04 Neigh | 0.1344 | 0.1344 | 0.1344 | 0.0 | 8.15 Comm | 0.060187 | 0.060187 | 0.060187 | 0.0 | 3.65 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.06 Other | | 0.1664 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765966 -127.80959 -127.80959 111.5423 -70.000787 91.011098 313.61658 -127.80959 0 1766000 -127.81172 -127.81172 -28.877314 -44.915387 -3.7967154 -37.91984 -127.81172 0 1766100 -127.81187 -127.81187 -0.75992388 -0.63426277 -0.75686315 -0.88864573 -127.81187 0 1766200 -127.81187 -127.81187 -0.34394379 -1.1659429 1.0479428 -0.91383125 -127.81187 0 1766300 -127.81187 -127.81187 0.10809765 0.10754113 0.22637739 -0.0096255722 -127.81187 0 1766400 -127.81187 -127.81187 -0.01983753 -0.040638132 -0.0080675235 -0.010806934 -127.81187 0 1766464 -127.81187 -127.81187 -0.0017507887 -0.0029606888 0.0022049899 -0.0044966671 -127.81187 0 Loop time of 0.908013 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.809588496 -127.81187249 -127.81187249 Force two-norm initial, final = 0.704272 1.24534e-05 Force max component initial, final = 0.644905 9.24638e-06 Final line search alpha, max atom move = 1 9.24638e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67074 | 0.67074 | 0.67074 | 0.0 | 73.87 Neigh | 0.11349 | 0.11349 | 0.11349 | 0.0 | 12.50 Comm | 0.035398 | 0.035398 | 0.035398 | 0.0 | 3.90 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.06 Other | | 0.0877 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 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 : 1766464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766464 -127.77623 -127.77623 92.142403 -47.733685 71.237531 252.92336 -127.77623 0 1766500 -127.77759 -127.77759 -0.40446789 2.4360012 -4.597195 0.94779005 -127.77759 0 1766600 -127.7777 -127.7777 -0.54429622 -1.5376293 0.060065944 -0.15532532 -127.7777 0 1766700 -127.7777 -127.7777 -0.0085938069 0.077944948 -0.044370457 -0.059355911 -127.7777 0 1766800 -127.7777 -127.7777 0.057190495 0.078345536 -0.074166048 0.167392 -127.7777 0 1766900 -127.7777 -127.7777 -0.00031753823 -0.00056438827 -0.0009214316 0.00053320517 -127.7777 0 1767000 -127.7777 -127.7777 -2.3271828e-06 -2.1415089e-06 -1.4184764e-06 -3.421563e-06 -127.7777 0 1767100 -127.7777 -127.7777 -7.6910893e-10 1.908175e-08 -2.9234095e-08 7.8450183e-09 -127.7777 0 1767152 -127.7777 -127.7777 6.0273167e-09 1.0565944e-08 1.2851144e-09 6.2308912e-09 -127.7777 0 Loop time of 1.14074 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.776234634 -127.777701406 -127.777701406 Force two-norm initial, final = 0.563056 2.8111e-11 Force max component initial, final = 0.520224 2.1738e-11 Final line search alpha, max atom move = 1 2.1738e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90617 | 0.90617 | 0.90617 | 0.0 | 79.44 Neigh | 0.073875 | 0.073875 | 0.073875 | 0.0 | 6.48 Comm | 0.0425 | 0.0425 | 0.0425 | 0.0 | 3.73 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.1173 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51794 ave 51794 max 51794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51794 Ave neighs/atom = 446.5 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 : 1767152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767152 -127.75302 -127.75302 61.408821 -36.434445 46.128009 174.5329 -127.75302 0 1767200 -127.7537 -127.7537 8.5017995 5.5134659 10.341177 9.6507556 -127.7537 0 1767300 -127.75373 -127.75373 0.69551488 0.93104248 0.47256729 0.68293488 -127.75373 0 1767400 -127.75373 -127.75373 0.0021276028 -0.16451247 0.14646721 0.024428068 -127.75373 0 1767500 -127.75373 -127.75373 0.041085492 0.035535362 0.0086249239 0.07909619 -127.75373 0 1767600 -127.75373 -127.75373 7.4243796e-06 0.00018688874 0.00049279653 -0.00065741214 -127.75373 0 1767700 -127.75373 -127.75373 -1.33021e-07 -1.0347989e-06 -1.6737879e-06 2.3095238e-06 -127.75373 0 1767726 -127.75373 -127.75373 -1.4233216e-08 -9.2411189e-09 -5.5175337e-08 2.1716809e-08 -127.75373 0 Loop time of 1.02092 on 1 procs for 574 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.753018168 -127.753734134 -127.753734134 Force two-norm initial, final = 0.388486 4.09023e-10 Force max component initial, final = 0.359061 1.13524e-10 Final line search alpha, max atom move = 1 1.13524e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77775 | 0.77775 | 0.77775 | 0.0 | 76.18 Neigh | 0.10129 | 0.10129 | 0.10129 | 0.0 | 9.92 Comm | 0.038616 | 0.038616 | 0.038616 | 0.0 | 3.78 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.06 Other | | 0.1025 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51788 ave 51788 max 51788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51788 Ave neighs/atom = 446.448 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 : 1767726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767726 -127.74044 -127.74044 31.680741 -19.983419 22.042879 92.982764 -127.74044 0 1767800 -127.74065 -127.74065 -0.18898994 0.10369232 -0.34477296 -0.32588918 -127.74065 0 1767900 -127.74065 -127.74065 0.016899259 0.16547965 0.058211077 -0.17299295 -127.74065 0 1768000 -127.74065 -127.74065 0.018521943 0.012522087 0.048192716 -0.005148973 -127.74065 0 1768100 -127.74065 -127.74065 0.0022175153 0.00060497232 0.0024629273 0.0035846464 -127.74065 0 1768200 -127.74065 -127.74065 -1.9946072e-06 -1.5429679e-07 6.138154e-06 -1.1967679e-05 -127.74065 0 1768300 -127.74065 -127.74065 -4.575292e-09 -3.7419579e-08 -8.5872443e-09 3.2280947e-08 -127.74065 0 1768400 -127.74065 -127.74065 6.1314003e-10 -1.703435e-08 -3.904255e-11 1.8912812e-08 -127.74065 0 1768401 -127.74065 -127.74065 -5.0920259e-08 -6.0436299e-08 -3.4024014e-08 -5.8300464e-08 -127.74065 0 Loop time of 1.09273 on 1 procs for 675 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 = -127.740440755 -127.740652915 -127.740652915 Force two-norm initial, final = 0.206202 1.86876e-10 Force max component initial, final = 0.191317 1.24362e-10 Final line search alpha, max atom move = 1 1.24362e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90301 | 0.90301 | 0.90301 | 0.0 | 82.64 Neigh | 0.033156 | 0.033156 | 0.033156 | 0.0 | 3.03 Comm | 0.039413 | 0.039413 | 0.039413 | 0.0 | 3.61 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.07 Other | | 0.1162 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1768401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768401 -127.73866 -127.73866 5.2939495 -2.9274417 3.8958672 14.913423 -127.73866 0 1768500 -127.73867 -127.73867 -0.0019991524 0.32092879 -0.29676324 -0.030163008 -127.73867 0 1768600 -127.73867 -127.73867 -0.063518964 0.033097334 -0.045612899 -0.17804133 -127.73867 0 1768700 -127.73867 -127.73867 -0.050995821 -0.1139781 -0.023553556 -0.015455807 -127.73867 0 1768800 -127.73867 -127.73867 0.00037629564 -0.005388841 0.0097391439 -0.003221416 -127.73867 0 1768900 -127.73867 -127.73867 -4.0657085e-05 -4.7344078e-05 -3.9838991e-05 -3.4788184e-05 -127.73867 0 1769000 -127.73867 -127.73867 -2.9857071e-07 1.6721982e-07 -6.3184451e-07 -4.3108744e-07 -127.73867 0 1769100 -127.73867 -127.73867 -3.9169093e-08 -3.5351821e-08 -4.9677899e-08 -3.2477557e-08 -127.73867 0 1769200 -127.73867 -127.73867 1.0983124e-09 -3.7807619e-09 4.7812863e-09 2.2944127e-09 -127.73867 0 1769266 -127.73867 -127.73867 1.5185936e-09 1.5766656e-09 1.9614521e-09 1.0176632e-09 -127.73867 0 Loop time of 1.36573 on 1 procs for 865 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.738662381 -127.738667905 -127.738667905 Force two-norm initial, final = 0.0331347 6.11868e-12 Force max component initial, final = 0.0306874 4.03614e-12 Final line search alpha, max atom move = 1 4.03614e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1589 | 1.1589 | 1.1589 | 0.0 | 84.86 Neigh | 0.01039 | 0.01039 | 0.01039 | 0.0 | 0.76 Comm | 0.047413 | 0.047413 | 0.047413 | 0.0 | 3.47 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.07 Other | | 0.1479 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 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 : 1769266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769266 -127.74773 -127.74773 -21.556841 11.667933 -13.097405 -63.24105 -127.74773 0 1769300 -127.74782 -127.74782 -3.7240724 -5.5825809 4.9020666 -10.491703 -127.74782 0 1769400 -127.74782 -127.74782 0.081945504 0.052241156 0.094179142 0.099416215 -127.74782 0 1769500 -127.74782 -127.74782 -0.038747739 -0.12278818 0.0086829245 -0.0021379576 -127.74782 0 1769600 -127.74782 -127.74782 -0.00038893674 -0.00056501044 -0.001008901 0.00040710121 -127.74782 0 1769689 -127.74782 -127.74782 -2.7016877e-10 -1.052263e-08 -2.0476573e-08 3.0188697e-08 -127.74782 0 Loop time of 0.708917 on 1 procs for 423 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.747725878 -127.747823769 -127.747823769 Force two-norm initial, final = 0.138534 1.20208e-10 Force max component initial, final = 0.130133 6.21207e-11 Final line search alpha, max atom move = 1 6.21207e-11 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57267 | 0.57267 | 0.57267 | 0.0 | 80.78 Neigh | 0.037178 | 0.037178 | 0.037178 | 0.0 | 5.24 Comm | 0.025347 | 0.025347 | 0.025347 | 0.0 | 3.58 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.06 Other | | 0.0732 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 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 : 1769689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769689 -127.76755 -127.76755 -48.248647 30.753361 -36.55863 -138.94067 -127.76755 0 1769700 -127.76793 -127.76793 16.795063 23.130834 73.888848 -46.634494 -127.76793 0 1769800 -127.76803 -127.76803 -0.18000378 -0.75169141 -1.6955202 1.9072002 -127.76803 0 1769900 -127.76803 -127.76803 0.30975444 0.4308324 0.20132519 0.29710571 -127.76803 0 1770000 -127.76803 -127.76803 0.15844976 0.034192079 0.36392387 0.077233334 -127.76803 0 1770100 -127.76803 -127.76803 -0.0033096009 -0.002042218 -0.0029017437 -0.004984841 -127.76803 0 1770200 -127.76803 -127.76803 -0.0025671885 -0.0078752639 -0.0035179454 0.0036916438 -127.76803 0 1770300 -127.76803 -127.76803 0.00043391007 4.1446487e-06 0.00040670073 0.00089088484 -127.76803 0 1770400 -127.76803 -127.76803 -2.4253809e-05 -2.4103044e-05 -2.4438859e-05 -2.4219525e-05 -127.76803 0 1770500 -127.76803 -127.76803 6.9009181e-08 3.3595328e-08 8.7207671e-08 8.6224543e-08 -127.76803 0 1770600 -127.76803 -127.76803 6.3941949e-09 9.2124826e-09 -6.8798131e-09 1.6849915e-08 -127.76803 0 1770700 -127.76803 -127.76803 2.3605593e-08 2.9478642e-08 1.6929197e-09 3.9645217e-08 -127.76803 0 1770793 -127.76803 -127.76803 -6.43903e-09 -5.0734712e-10 -8.8355853e-09 -9.9741576e-09 -127.76803 0 Loop time of 1.90584 on 1 procs for 1104 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.767549704 -127.768028808 -127.768028808 Force two-norm initial, final = 0.309797 2.95473e-11 Force max component initial, final = 0.285888 2.05234e-11 Final line search alpha, max atom move = 1 2.05234e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5485 | 1.5485 | 1.5485 | 0.0 | 81.25 Neigh | 0.081285 | 0.081285 | 0.081285 | 0.0 | 4.27 Comm | 0.06982 | 0.06982 | 0.06982 | 0.0 | 3.66 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.02 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.07 Other | | 0.2047 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770793 -127.79766 -127.79766 -73.833424 42.15871 -55.449657 -208.20933 -127.79766 0 1770800 -127.7984 -127.7984 -7.6825673 -14.41205 -15.393412 6.7577598 -127.7984 0 1770900 -127.79876 -127.79876 -0.22709287 -1.3286694 0.70503576 -0.057644999 -127.79876 0 1771000 -127.79876 -127.79876 -0.41076963 -0.45783633 -0.81322735 0.038754789 -127.79876 0 1771100 -127.79876 -127.79876 0.10084751 -0.18983526 -0.016206055 0.50858385 -127.79876 0 1771200 -127.79876 -127.79876 0.15550677 0.23347563 -0.13103238 0.36407706 -127.79876 0 1771300 -127.79876 -127.79876 0.0025877949 0.004076023 0.00090298621 0.0027843754 -127.79876 0 1771400 -127.79876 -127.79876 6.1286287e-05 6.7782732e-05 4.6613398e-05 6.9462732e-05 -127.79876 0 1771500 -127.79876 -127.79876 6.8161979e-07 7.1024255e-07 6.5430315e-07 6.8031368e-07 -127.79876 0 1771600 -127.79876 -127.79876 -1.1644059e-08 -1.2208782e-09 1.475905e-08 -4.8470349e-08 -127.79876 0 1771633 -127.79876 -127.79876 1.1003845e-08 3.175178e-08 4.0707609e-08 -3.9447854e-08 -127.79876 0 Loop time of 1.43579 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.797663392 -127.798762275 -127.798762275 Force two-norm initial, final = 0.463045 1.35316e-10 Force max component initial, final = 0.428367 8.37385e-11 Final line search alpha, max atom move = 1 8.37385e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1467 | 1.1467 | 1.1467 | 0.0 | 79.86 Neigh | 0.085733 | 0.085733 | 0.085733 | 0.0 | 5.97 Comm | 0.053173 | 0.053173 | 0.053173 | 0.0 | 3.70 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.06 Other | | 0.149 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 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 : 1771633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771633 -127.83703 -127.83703 -94.944832 57.210201 -74.562171 -267.48253 -127.83703 0 1771700 -127.83883 -127.83883 -3.9704829 -2.1462969 7.3711753 -17.136327 -127.83883 0 1771800 -127.83889 -127.83889 -0.10288517 -0.16546785 0.31142163 -0.45460928 -127.83889 0 1771900 -127.83889 -127.83889 0.0041477278 -0.03474139 0.011600072 0.035584501 -127.83889 0 1772000 -127.83889 -127.83889 -0.009879116 -0.13533898 0.1694579 -0.063756267 -127.83889 0 1772057 -127.83889 -127.83889 0.0033469107 -0.014401656 0.01664953 0.0077928584 -127.83889 0 Loop time of 0.784007 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.837034918 -127.838890723 -127.838890723 Force two-norm initial, final = 0.597854 4.84269e-05 Force max component initial, final = 0.550218 3.42419e-05 Final line search alpha, max atom move = 1 3.42419e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5564 | 0.5564 | 0.5564 | 0.0 | 70.97 Neigh | 0.12479 | 0.12479 | 0.12479 | 0.0 | 15.92 Comm | 0.031196 | 0.031196 | 0.031196 | 0.0 | 3.98 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.06 Other | | 0.07108 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 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 : 1772057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772057 -127.88382 -127.88382 -111.05828 71.330017 -93.319094 -311.18576 -127.88382 0 1772100 -127.8862 -127.8862 -0.32949693 1.1389661 0.46814363 -2.5956005 -127.8862 0 1772200 -127.88637 -127.88637 1.1949257 1.3583739 0.88813123 1.3382719 -127.88637 0 1772300 -127.88638 -127.88638 0.015911522 0.04454348 0.25558737 -0.25239628 -127.88638 0 1772400 -127.88638 -127.88638 -0.75545244 -0.55457406 -0.58695415 -1.1248291 -127.88638 0 1772500 -127.88638 -127.88638 -0.24027481 0.074253149 -0.33536692 -0.45971065 -127.88638 0 1772600 -127.88638 -127.88638 -0.19097281 -0.41840001 -0.098908581 -0.055609844 -127.88638 0 1772700 -127.88638 -127.88638 -0.044192659 0.022688076 -0.069469221 -0.085796832 -127.88638 0 1772800 -127.88638 -127.88638 0.0014786451 0.00093080887 0.0021296716 0.0013754548 -127.88638 0 1772810 -127.88638 -127.88638 0.0087831079 0.0068739382 0.0042748146 0.015200571 -127.88638 0 Loop time of 1.3266 on 1 procs for 753 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.883816255 -127.886378255 -127.886378255 Force two-norm initial, final = 0.701186 3.54804e-05 Force max component initial, final = 0.639969 3.12621e-05 Final line search alpha, max atom move = 1 3.12621e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 75.88 Neigh | 0.13813 | 0.13813 | 0.13813 | 0.0 | 10.41 Comm | 0.051133 | 0.051133 | 0.051133 | 0.0 | 3.85 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.06 Other | | 0.1297 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52003 ave 52003 max 52003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52003 Ave neighs/atom = 448.302 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1772810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772810 -127.93443 -127.93443 -119.05202 87.208061 -110.16479 -334.19932 -127.93443 0 1772900 -127.93732 -127.93732 3.3623522 1.9649221 5.9847151 2.1374194 -127.93732 0 1773000 -127.93738 -127.93738 0.32768872 -4.2780909 2.7389461 2.522211 -127.93738 0 1773100 -127.93738 -127.93738 -0.37143913 -0.27002305 -0.7351877 -0.10910664 -127.93738 0 1773200 -127.93738 -127.93738 -0.041839512 0.051420378 -0.16467701 -0.0122619 -127.93738 0 1773300 -127.93738 -127.93738 -9.2677154e-05 -8.0683596e-05 -9.2916214e-05 -0.00010443165 -127.93738 0 1773400 -127.93738 -127.93738 -7.0476881e-05 -8.4503229e-05 -5.3361514e-05 -7.3565902e-05 -127.93738 0 1773500 -127.93738 -127.93738 -4.9533854e-07 -1.8893884e-06 -8.0192683e-07 1.2052996e-06 -127.93738 0 1773600 -127.93738 -127.93738 7.7472477e-10 -6.3327444e-10 -3.1197909e-10 3.2694278e-09 -127.93738 0 1773668 -127.93738 -127.93738 4.9449961e-09 3.5271769e-09 -2.983621e-09 1.4291432e-08 -127.93738 0 Loop time of 1.49959 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.934430254 -127.937379543 -127.937379543 Force two-norm initial, final = 0.763307 3.11583e-11 Force max component initial, final = 0.687117 2.9385e-11 Final line search alpha, max atom move = 1 2.9385e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1388 | 1.1388 | 1.1388 | 0.0 | 75.94 Neigh | 0.15692 | 0.15692 | 0.15692 | 0.0 | 10.46 Comm | 0.056618 | 0.056618 | 0.056618 | 0.0 | 3.78 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.06 Other | | 0.1462 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773668 -127.98272 -127.98272 -111.16862 103.25426 -123.94373 -312.81639 -127.98272 0 1773700 -127.9851 -127.9851 -32.499318 -22.955413 -38.983816 -35.558725 -127.9851 0 1773800 -127.98532 -127.98532 3.7323857 -3.5288391 5.2764503 9.4495458 -127.98532 0 1773900 -127.98534 -127.98534 1.276512 2.9932995 -1.9612093 2.7974458 -127.98534 0 1774000 -127.98534 -127.98534 0.25490764 0.1126548 0.40527379 0.24679432 -127.98534 0 1774100 -127.98534 -127.98534 -0.0095700274 -0.010713947 -0.0084946303 -0.0095015052 -127.98534 0 1774200 -127.98534 -127.98534 3.6329767e-06 -6.2714278e-06 2.2418033e-06 1.4928555e-05 -127.98534 0 1774300 -127.98534 -127.98534 7.864304e-07 -2.9322799e-07 2.1413064e-06 5.1121285e-07 -127.98534 0 1774400 -127.98534 -127.98534 7.8976921e-10 4.5946613e-09 2.0201962e-09 -4.2455499e-09 -127.98534 0 1774401 -127.98534 -127.98534 3.5157937e-09 -2.4621228e-08 -2.6487142e-08 6.1655751e-08 -127.98534 0 Loop time of 1.23597 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.982715091 -127.985339755 -127.985339755 Force two-norm initial, final = 0.73988 1.52767e-10 Force max component initial, final = 0.642976 1.26738e-10 Final line search alpha, max atom move = 1 1.26738e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93426 | 0.93426 | 0.93426 | 0.0 | 75.59 Neigh | 0.13726 | 0.13726 | 0.13726 | 0.0 | 11.11 Comm | 0.046553 | 0.046553 | 0.046553 | 0.0 | 3.77 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.06 Other | | 0.1169 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52070 ave 52070 max 52070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52070 Ave neighs/atom = 448.879 Neighbor list builds = 133 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 : 1774401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774401 -128.01921 -128.01921 -80.318445 119.08862 -130.98256 -229.06139 -128.01921 0 1774500 -128.02064 -128.02064 -3.2574798 0.22442615 -4.9231747 -5.073691 -128.02064 0 1774600 -128.02068 -128.02068 -2.3529966 -2.0306085 -3.2086201 -1.8197611 -128.02068 0 1774700 -128.02068 -128.02068 -0.29286608 -0.46041692 -0.13951476 -0.27866657 -128.02068 0 1774800 -128.02068 -128.02068 -0.024162463 -0.017299059 -0.042591105 -0.012597226 -128.02068 0 1774900 -128.02068 -128.02068 -0.0030687453 0.0094192724 -0.013583062 -0.0050424465 -128.02068 0 1775000 -128.02068 -128.02068 -0.0013629476 -0.0015659017 0.0017204249 -0.0042433659 -128.02068 0 1775039 -128.02068 -128.02068 0.00043855933 0.0003292727 0.0016904231 -0.0007040178 -128.02068 0 Loop time of 1.06499 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.01920599 -128.020679928 -128.020679928 Force two-norm initial, final = 0.60613 4.71891e-06 Force max component initial, final = 0.470704 3.47366e-06 Final line search alpha, max atom move = 1 3.47366e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81705 | 0.81705 | 0.81705 | 0.0 | 76.72 Neigh | 0.10474 | 0.10474 | 0.10474 | 0.0 | 9.84 Comm | 0.039993 | 0.039993 | 0.039993 | 0.0 | 3.76 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.06 Other | | 0.1025 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 1775039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775039 -128.03185 -128.03185 -23.306164 130.64018 -127.49139 -73.067281 -128.03185 0 1775100 -128.03206 -128.03206 -1.7786564 -3.2850885 -2.7040273 0.65314663 -128.03206 0 1775200 -128.03206 -128.03206 -0.0094041874 -0.027351068 0.0073357982 -0.0081972926 -128.03206 0 1775300 -128.03206 -128.03206 -0.0015022078 -0.0017040714 0.00070971965 -0.0035122717 -128.03206 0 1775364 -128.03206 -128.03206 0.028944305 -0.00072118373 0.042978812 0.044575289 -128.03206 0 Loop time of 0.566803 on 1 procs for 325 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.031848365 -128.032061152 -128.032061152 Force two-norm initial, final = 0.40591 0.000127584 Force max component initial, final = 0.268408 9.15848e-05 Final line search alpha, max atom move = 1 9.15848e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45013 | 0.45013 | 0.45013 | 0.0 | 79.42 Neigh | 0.037016 | 0.037016 | 0.037016 | 0.0 | 6.53 Comm | 0.020739 | 0.020739 | 0.020739 | 0.0 | 3.66 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.06 Other | | 0.05849 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52120 ave 52120 max 52120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52120 Ave neighs/atom = 449.31 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 : 1775364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775364 -128.01014 -128.01014 55.58823 133.83554 -113.05069 145.97985 -128.01014 0 1775400 -128.01065 -128.01065 -0.2368471 0.67388684 -0.9875014 -0.39692675 -128.01065 0 1775500 -128.01069 -128.01069 -0.30233205 0.27394031 -0.53157852 -0.64935794 -128.01069 0 1775600 -128.01069 -128.01069 -0.39522651 -0.82884239 0.32637483 -0.68321198 -128.01069 0 1775700 -128.01069 -128.01069 -0.055141123 0.066953404 -0.11880209 -0.11357468 -128.01069 0 1775800 -128.01069 -128.01069 -0.0010283238 -0.0014518252 0.0050106093 -0.0066437554 -128.01069 0 1775900 -128.01069 -128.01069 -5.5393685e-07 1.1723762e-05 9.0537198e-07 -1.4290945e-05 -128.01069 0 1776000 -128.01069 -128.01069 -1.8439127e-08 -1.3522662e-08 -1.4375706e-08 -2.7419013e-08 -128.01069 0 1776047 -128.01069 -128.01069 -2.5397879e-09 -3.3349584e-09 -6.0084321e-09 1.7240269e-09 -128.01069 0 Loop time of 1.21122 on 1 procs for 683 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 = -128.010136311 -128.010687971 -128.010687971 Force two-norm initial, final = 0.474033 1.48151e-11 Force max component initial, final = 0.299909 1.23477e-11 Final line search alpha, max atom move = 1 1.23477e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96603 | 0.96603 | 0.96603 | 0.0 | 79.76 Neigh | 0.076213 | 0.076213 | 0.076213 | 0.0 | 6.29 Comm | 0.044018 | 0.044018 | 0.044018 | 0.0 | 3.63 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.124 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52085 ave 52085 max 52085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52085 Ave neighs/atom = 449.009 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 : 1776047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776047 -127.95181 -127.95181 141.19373 122.01294 -88.297143 389.86538 -127.95181 0 1776100 -127.95531 -127.95531 -3.3148661 -9.215191 -3.0562911 2.3268839 -127.95531 0 1776200 -127.95545 -127.95545 -0.031578307 -0.001476821 -0.2776347 0.1843766 -127.95545 0 1776300 -127.95545 -127.95545 -0.13239312 -0.13677007 -0.22567137 -0.034737933 -127.95545 0 1776400 -127.95546 -127.95546 0.091859927 2.3004987 -1.4271216 -0.59779733 -127.95546 0 1776500 -127.95546 -127.95546 0.036076559 0.054725187 0.0011022179 0.052402271 -127.95546 0 1776600 -127.95546 -127.95546 0.017645183 0.0097799286 0.028675818 0.014479801 -127.95546 0 1776700 -127.95546 -127.95546 -0.0032019738 -0.005040637 0.0010546405 -0.0056199248 -127.95546 0 1776711 -127.95546 -127.95546 0.0025818605 -3.9813178e-05 0.0023915787 0.0053938158 -127.95546 0 Loop time of 1.05941 on 1 procs for 664 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.951813713 -127.955455181 -127.955455181 Force two-norm initial, final = 0.8814 1.73723e-05 Force max component initial, final = 0.80105 1.10818e-05 Final line search alpha, max atom move = 1 1.10818e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84323 | 0.84323 | 0.84323 | 0.0 | 79.59 Neigh | 0.071012 | 0.071012 | 0.071012 | 0.0 | 6.70 Comm | 0.039086 | 0.039086 | 0.039086 | 0.0 | 3.69 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.06 Other | | 0.1052 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52021 ave 52021 max 52021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52021 Ave neighs/atom = 448.457 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 : 1776711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776711 -127.86573 -127.86573 215.57663 97.743417 -59.002635 607.98912 -127.86573 0 1776800 -127.87397 -127.87397 29.301356 23.645433 29.522173 34.736463 -127.87397 0 1776900 -127.87403 -127.87403 0.28238758 0.22474724 0.30775619 0.31465929 -127.87403 0 1777000 -127.87403 -127.87403 -0.42651324 -0.14175274 0.48703479 -1.6248218 -127.87403 0 1777100 -127.87403 -127.87403 0.25782992 -0.57598484 0.71167431 0.6378003 -127.87403 0 1777200 -127.87403 -127.87403 -0.088337081 -0.078157899 -0.06787983 -0.11897351 -127.87403 0 1777300 -127.87403 -127.87403 0.038585168 0.02146169 0.058921781 0.035372032 -127.87403 0 1777352 -127.87403 -127.87403 0.00032281342 0.0058329169 -0.0049923694 0.00012789282 -127.87403 0 Loop time of 1.06636 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.865725506 -127.874026833 -127.874026833 Force two-norm initial, final = 1.30793 1.68605e-05 Force max component initial, final = 1.24958 1.19939e-05 Final line search alpha, max atom move = 1 1.19939e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81882 | 0.81882 | 0.81882 | 0.0 | 76.79 Neigh | 0.10328 | 0.10328 | 0.10328 | 0.0 | 9.69 Comm | 0.040332 | 0.040332 | 0.040332 | 0.0 | 3.78 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.06 Other | | 0.1032 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 Neighbor list builds = 99 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 : 1777352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777352 -127.76645 -127.76645 261.47596 64.137287 -33.744202 754.03479 -127.76645 0 1777400 -127.77775 -127.77775 88.757802 41.155148 89.914631 135.20363 -127.77775 0 1777500 -127.77846 -127.77846 -4.2141412 -3.8049193 -1.4652109 -7.3722933 -127.77846 0 1777600 -127.77847 -127.77847 1.3132839 0.9655498 1.668316 1.3059857 -127.77847 0 1777700 -127.77847 -127.77847 -0.97476346 -1.400791 -1.5384057 0.014906341 -127.77847 0 1777800 -127.77848 -127.77848 0.74887922 -0.18433305 0.95940399 1.4715667 -127.77848 0 1777900 -127.77848 -127.77848 -0.11685626 0.0012795677 -0.12608543 -0.22576292 -127.77848 0 1778000 -127.77848 -127.77848 0.02707494 -0.070511155 0.1571461 -0.0054101199 -127.77848 0 1778100 -127.77848 -127.77848 0.007759167 0.010226657 0.0040917068 0.0089591369 -127.77848 0 1778200 -127.77848 -127.77848 0.00050875116 0.0020580349 -0.00071229788 0.00018051646 -127.77848 0 1778300 -127.77848 -127.77848 5.7474423e-05 0.00037880646 -0.00020486819 -1.5150025e-06 -127.77848 0 1778341 -127.77848 -127.77848 -1.6957671e-05 -0.00011458501 -0.00016560507 0.00022931707 -127.77848 0 Loop time of 1.6151 on 1 procs for 989 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.76645124 -127.778475209 -127.778475209 Force two-norm initial, final = 1.6017 7.23053e-07 Force max component initial, final = 1.55042 4.71466e-07 Final line search alpha, max atom move = 1 4.71466e-07 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.282 | 1.282 | 1.282 | 0.0 | 79.38 Neigh | 0.10889 | 0.10889 | 0.10889 | 0.0 | 6.74 Comm | 0.060107 | 0.060107 | 0.060107 | 0.0 | 3.72 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.06 Other | | 0.1628 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51986 ave 51986 max 51986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51986 Ave neighs/atom = 448.155 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 : 1778341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778341 -127.66616 -127.66616 272.4785 27.808985 -15.474064 805.10057 -127.66616 0 1778400 -127.67932 -127.67932 48.335178 75.396681 -9.08375 78.692603 -127.67932 0 1778500 -127.67953 -127.67953 5.5409137 8.4224032 5.5805612 2.6197768 -127.67953 0 1778600 -127.67954 -127.67954 -0.92150637 -0.57777367 -2.1778969 -0.0088485493 -127.67954 0 1778700 -127.67954 -127.67954 0.022288919 0.030610123 0.039023639 -0.0027670052 -127.67954 0 1778800 -127.67954 -127.67954 0.032325436 -0.027859287 0.17604009 -0.051204497 -127.67954 0 1778900 -127.67954 -127.67954 -0.0039407782 0.095160905 0.044520764 -0.151504 -127.67954 0 1779000 -127.67954 -127.67954 -0.037121337 -0.015923608 -0.04783631 -0.047604094 -127.67954 0 1779100 -127.67954 -127.67954 5.7569545e-06 -0.00070105162 0.00062563398 9.2688509e-05 -127.67954 0 1779200 -127.67954 -127.67954 5.8601992e-08 -1.1637338e-08 -3.8200116e-08 2.2564343e-07 -127.67954 0 1779300 -127.67954 -127.67954 2.9187257e-09 3.9001154e-10 5.5734859e-09 2.7926797e-09 -127.67954 0 1779400 -127.67954 -127.67954 1.7925382e-10 3.0646009e-09 -2.5222558e-09 -4.5836322e-12 -127.67954 0 1779465 -127.67954 -127.67954 -1.4078596e-09 -1.8243853e-09 -1.8175629e-09 -5.8163042e-10 -127.67954 0 Loop time of 1.85538 on 1 procs for 1124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.666158472 -127.679542756 -127.679542756 Force two-norm initial, final = 1.70405 5.61911e-12 Force max component initial, final = 1.6563 3.75587e-12 Final line search alpha, max atom move = 1 3.75587e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.438 | 1.438 | 1.438 | 0.0 | 77.50 Neigh | 0.16522 | 0.16522 | 0.16522 | 0.0 | 8.91 Comm | 0.06893 | 0.06893 | 0.06893 | 0.0 | 3.72 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.06 Other | | 0.1818 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51845 ave 51845 max 51845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51845 Ave neighs/atom = 446.94 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779465 -127.5721 -127.5721 262.8963 0.040040139 -4.5892808 793.23813 -127.5721 0 1779500 -127.58382 -127.58382 -13.395049 -51.117293 -76.72378 87.655927 -127.58382 0 1779600 -127.58482 -127.58482 -23.936902 -20.960181 -42.494894 -8.3556297 -127.58482 0 1779700 -127.58485 -127.58485 0.65478802 1.1926568 0.52074206 0.2509652 -127.58485 0 1779800 -127.58486 -127.58486 -0.081672 -0.080376123 0.30365262 -0.4682925 -127.58486 0 1779900 -127.58486 -127.58486 0.016708739 0.14854332 0.36011964 -0.45853675 -127.58486 0 1780000 -127.58486 -127.58486 -0.0077788282 0.0059348166 0.11907716 -0.14834846 -127.58486 0 1780100 -127.58486 -127.58486 0.0045387889 0.069272082 -0.031453509 -0.024202207 -127.58486 0 1780200 -127.58486 -127.58486 0.00075215483 0.00089748575 0.00053826762 0.00082071113 -127.58486 0 1780300 -127.58486 -127.58486 1.5922024e-07 -4.1249826e-06 4.0363335e-06 5.6630981e-07 -127.58486 0 1780400 -127.58486 -127.58486 2.7221414e-08 4.5085331e-08 2.4688798e-08 1.1890113e-08 -127.58486 0 1780446 -127.58486 -127.58486 2.1330596e-09 1.5195837e-09 1.4410807e-09 3.4385144e-09 -127.58486 0 Loop time of 1.60838 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.572100374 -127.584856276 -127.584856276 Force two-norm initial, final = 1.6774 1.24589e-11 Force max component initial, final = 1.63285 7.07765e-12 Final line search alpha, max atom move = 1 7.07765e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2444 | 1.2444 | 1.2444 | 0.0 | 77.37 Neigh | 0.14678 | 0.14678 | 0.14678 | 0.0 | 9.13 Comm | 0.059792 | 0.059792 | 0.059792 | 0.0 | 3.72 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.06 Other | | 0.1562 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51783 ave 51783 max 51783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51783 Ave neighs/atom = 446.405 Neighbor list builds = 141 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 : 1780446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780446 -127.48755 -127.48755 242.05957 -15.7637 0.32762201 741.61477 -127.48755 0 1780500 -127.49819 -127.49819 -11.163194 -22.596792 9.3177148 -20.210504 -127.49819 0 1780600 -127.49856 -127.49856 -2.2869034 0.33336984 -9.1940551 1.9999751 -127.49856 0 1780700 -127.49856 -127.49856 -1.8384245 -2.0113698 -1.6669664 -1.8369375 -127.49856 0 1780800 -127.49857 -127.49857 0.28528975 0.20181504 0.18102561 0.47302859 -127.49857 0 1780900 -127.49857 -127.49857 -0.10615882 -0.30167132 0.10550584 -0.122311 -127.49857 0 1781000 -127.49857 -127.49857 -0.028688402 -0.045799805 -0.010710504 -0.029554896 -127.49857 0 1781100 -127.49857 -127.49857 -0.11670643 -0.11516883 -0.12316282 -0.11178765 -127.49857 0 1781200 -127.49857 -127.49857 0.0023287681 -0.0033901493 0.0033791041 0.0069973495 -127.49857 0 1781300 -127.49857 -127.49857 0.00038178916 0.00033205626 0.00056102047 0.00025229075 -127.49857 0 1781400 -127.49857 -127.49857 1.6294366e-05 1.0972718e-05 3.5008259e-05 2.9021202e-06 -127.49857 0 1781500 -127.49857 -127.49857 1.8639768e-06 -2.8346812e-06 1.0611156e-05 -2.1845448e-06 -127.49857 0 1781600 -127.49857 -127.49857 1.298368e-09 1.5920442e-09 2.7109876e-09 -4.0792778e-10 -127.49857 0 1781687 -127.49857 -127.49857 1.3927392e-09 -2.3376672e-09 -2.3532498e-09 8.8691346e-09 -127.49857 0 Loop time of 2.15715 on 1 procs for 1241 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 = -127.487551504 -127.498565586 -127.498565586 Force two-norm initial, final = 1.56802 2.00012e-11 Force max component initial, final = 1.52748 1.82669e-11 Final line search alpha, max atom move = 1 1.82669e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7016 | 1.7016 | 1.7016 | 0.0 | 78.88 Neigh | 0.11937 | 0.11937 | 0.11937 | 0.0 | 5.53 Comm | 0.086252 | 0.086252 | 0.086252 | 0.0 | 4.00 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.06 Other | | 0.2483 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51745 ave 51745 max 51745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51745 Ave neighs/atom = 446.078 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 : 1781687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781687 -127.41375 -127.41375 216.70455 -24.149705 3.8976572 670.36569 -127.41375 0 1781700 -127.42092 -127.42092 -12.650608 2.9875465 -9.1973363 -31.742036 -127.42092 0 1781800 -127.42264 -127.42264 -2.1262746 -2.5341878 -3.896119 0.051483001 -127.42264 0 1781900 -127.42265 -127.42265 -0.32060202 -0.18773393 -1.459557 0.68548491 -127.42265 0 1782000 -127.42265 -127.42265 -0.13728322 0.36896754 -0.35397081 -0.42684638 -127.42265 0 1782100 -127.42265 -127.42265 0.022487247 -0.54155563 0.60032063 0.0086967345 -127.42265 0 1782200 -127.42265 -127.42265 0.12790201 0.21774539 0.13768373 0.028276913 -127.42265 0 1782300 -127.42265 -127.42265 0.0097314418 0.013006576 0.0098074726 0.0063802772 -127.42265 0 1782400 -127.42265 -127.42265 -1.9572391e-07 0.00030568479 0.00041164616 -0.00071791812 -127.42265 0 1782450 -127.42265 -127.42265 -5.6865786e-07 -5.4602994e-07 -5.794051e-07 -5.8053853e-07 -127.42265 0 Loop time of 1.54582 on 1 procs for 763 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 = -127.413751341 -127.422648039 -127.422648039 Force two-norm initial, final = 1.41718 2.1866e-09 Force max component initial, final = 1.38151 1.19637e-09 Final line search alpha, max atom move = 1 1.19637e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1566 | 1.1566 | 1.1566 | 0.0 | 74.82 Neigh | 0.13389 | 0.13389 | 0.13389 | 0.0 | 8.66 Comm | 0.05233 | 0.05233 | 0.05233 | 0.0 | 3.39 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.06 Other | | 0.2019 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51705 ave 51705 max 51705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51705 Ave neighs/atom = 445.733 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 : 1782450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782450 -127.35105 -127.35105 183.72781 -31.813 6.4391647 576.55727 -127.35105 0 1782500 -127.35747 -127.35747 -85.804498 -73.4259 -65.275437 -118.71216 -127.35747 0 1782600 -127.35771 -127.35771 1.1312278 2.2807648 0.023427889 1.0894907 -127.35771 0 1782700 -127.35773 -127.35773 0.35525823 1.2699354 -0.65293191 0.44877121 -127.35773 0 1782800 -127.35773 -127.35773 0.34179627 1.4357822 -0.77997835 0.3695849 -127.35773 0 1782900 -127.35773 -127.35773 -0.24653377 -0.22461286 -0.27003998 -0.24494846 -127.35773 0 1783000 -127.35773 -127.35773 -0.0045213035 0.074059708 -0.040112829 -0.047510789 -127.35773 0 1783100 -127.35773 -127.35773 -0.0024792918 0.084462598 -0.043819003 -0.048081471 -127.35773 0 1783200 -127.35773 -127.35773 0.1013247 0.11356737 0.071772152 0.11863459 -127.35773 0 1783300 -127.35773 -127.35773 -0.0063683972 -0.0068460913 -0.0078750112 -0.0043840892 -127.35773 0 1783400 -127.35773 -127.35773 -5.431426e-09 1.4556735e-05 -1.600344e-05 1.430411e-06 -127.35773 0 1783500 -127.35773 -127.35773 2.7632664e-07 2.5082933e-07 3.4689115e-07 2.3125942e-07 -127.35773 0 1783519 -127.35773 -127.35773 -4.4229976e-08 2.0394988e-07 2.8544701e-07 -6.2208682e-07 -127.35773 0 Loop time of 2.39266 on 1 procs for 1069 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 = -127.351048886 -127.357727666 -127.357727666 Force two-norm initial, final = 1.22022 1.48352e-09 Force max component initial, final = 1.18881 1.28268e-09 Final line search alpha, max atom move = 1 1.28268e-09 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8806 | 1.8806 | 1.8806 | 0.0 | 78.60 Neigh | 0.17899 | 0.17899 | 0.17899 | 0.0 | 7.48 Comm | 0.088659 | 0.088659 | 0.088659 | 0.0 | 3.71 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.05 Other | | 0.2429 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51611 ave 51611 max 51611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51611 Ave neighs/atom = 444.922 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783519 -127.29886 -127.29886 152.38486 -33.997655 6.9810392 484.17119 -127.29886 0 1783600 -127.3035 -127.3035 -7.0718857 -9.182577 5.1562134 -17.189293 -127.3035 0 1783700 -127.30361 -127.30361 -7.4012126 -8.3522753 -10.592177 -3.2591857 -127.30361 0 1783800 -127.30361 -127.30361 0.24345656 0.46430523 0.23180195 0.034262487 -127.30361 0 1783900 -127.30362 -127.30362 0.001115408 -0.013639883 0.020102404 -0.0031162975 -127.30362 0 1784000 -127.30362 -127.30362 0.00058521736 0.00049122422 0.0005726651 0.00069176274 -127.30362 0 1784100 -127.30362 -127.30362 1.3092438e-05 1.2144716e-05 1.0208907e-05 1.692369e-05 -127.30362 0 1784200 -127.30362 -127.30362 3.1529309e-09 5.3135342e-10 -3.4051719e-09 1.2332611e-08 -127.30362 0 1784299 -127.30362 -127.30362 5.7029035e-10 5.1963017e-10 7.2719275e-10 4.6404814e-10 -127.30362 0 Loop time of 1.29438 on 1 procs for 780 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 = -127.298857799 -127.303615099 -127.303615099 Force two-norm initial, final = 1.02561 3.10989e-12 Force max component initial, final = 0.99878 1.50063e-12 Final line search alpha, max atom move = 1 1.50063e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99242 | 0.99242 | 0.99242 | 0.0 | 76.67 Neigh | 0.12625 | 0.12625 | 0.12625 | 0.0 | 9.75 Comm | 0.049064 | 0.049064 | 0.049064 | 0.0 | 3.79 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.06 Other | | 0.1257 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51603 ave 51603 max 51603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51603 Ave neighs/atom = 444.853 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784299 -127.25675 -127.25675 123.51501 -29.952309 6.46492 394.03242 -127.25675 0 1784300 -127.25692 -127.25692 -77.329221 -96.585262 -85.065244 -50.337156 -127.25692 0 1784400 -127.25991 -127.25991 -6.3889256 -1.5129415 -6.5180952 -11.13574 -127.25991 0 1784500 -127.25993 -127.25993 -0.5770254 -1.3585883 -0.28118134 -0.091306589 -127.25993 0 1784600 -127.25994 -127.25994 0.062378835 0.085299461 0.31999432 -0.21815728 -127.25994 0 1784700 -127.25994 -127.25994 -0.011267356 -0.013402358 -0.012711675 -0.0076880348 -127.25994 0 1784800 -127.25994 -127.25994 -0.011914092 -0.015595481 -0.025936066 0.0057892708 -127.25994 0 1784900 -127.25994 -127.25994 -0.00065523246 -0.00063836661 -0.00097504125 -0.00035228952 -127.25994 0 1785000 -127.25994 -127.25994 -5.9918581e-05 -0.0001151166 0.00043355339 -0.00049819253 -127.25994 0 1785008 -127.25994 -127.25994 2.1980753e-05 -0.00010423474 0.0010011948 -0.0008310178 -127.25994 0 Loop time of 1.25321 on 1 procs for 709 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 = -127.256752342 -127.259935399 -127.259935399 Force two-norm initial, final = 0.834868 2.70496e-06 Force max component initial, final = 0.813157 2.06676e-06 Final line search alpha, max atom move = 1 2.06676e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95958 | 0.95958 | 0.95958 | 0.0 | 76.57 Neigh | 0.11762 | 0.11762 | 0.11762 | 0.0 | 9.39 Comm | 0.041272 | 0.041272 | 0.041272 | 0.0 | 3.29 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.05 Other | | 0.1339 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51611 ave 51611 max 51611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51611 Ave neighs/atom = 444.922 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785008 -127.2243 -127.2243 90.424383 -30.378074 1.5524209 300.0988 -127.2243 0 1785100 -127.22615 -127.22615 -3.7698941 3.2804531 -6.4869955 -8.1031399 -127.22615 0 1785200 -127.2262 -127.2262 0.58331674 0.021132958 1.7794633 -0.050645989 -127.2262 0 1785300 -127.2262 -127.2262 0.020519584 -0.060684707 -0.19201077 0.31425423 -127.2262 0 1785400 -127.2262 -127.2262 -0.0042647663 -0.012301167 0.009815158 -0.01030829 -127.2262 0 1785500 -127.2262 -127.2262 -0.0066978424 -6.1711079e-05 -0.010712127 -0.0093196886 -127.2262 0 1785600 -127.2262 -127.2262 -0.00023473203 0.0029794466 -0.004632938 0.0009492954 -127.2262 0 1785700 -127.2262 -127.2262 -0.00032462164 0.00071637538 -0.0013897821 -0.00030045815 -127.2262 0 1785800 -127.2262 -127.2262 -1.6734629e-06 -2.0713451e-06 -2.3825849e-06 -5.6645859e-07 -127.2262 0 1785847 -127.2262 -127.2262 3.2793276e-08 8.8857994e-09 5.580113e-08 3.3692899e-08 -127.2262 0 Loop time of 1.31246 on 1 procs for 839 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 = -127.224295954 -127.226196127 -127.226196127 Force two-norm initial, final = 0.637441 1.48471e-10 Force max component initial, final = 0.619515 1.1522e-10 Final line search alpha, max atom move = 1 1.1522e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0392 | 1.0392 | 1.0392 | 0.0 | 79.18 Neigh | 0.095056 | 0.095056 | 0.095056 | 0.0 | 7.24 Comm | 0.047351 | 0.047351 | 0.047351 | 0.0 | 3.61 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.1299 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51560 ave 51560 max 51560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51560 Ave neighs/atom = 444.483 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 : 1785847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785847 -127.20102 -127.20102 66.786886 -18.893777 2.2884976 216.96594 -127.20102 0 1785900 -127.20198 -127.20198 0.90046936 6.498621 -4.8806593 1.0834463 -127.20198 0 1786000 -127.20202 -127.20202 0.20676072 0.31251204 0.058044763 0.24972536 -127.20202 0 1786100 -127.20202 -127.20202 0.0013808992 -0.24602305 0.31032537 -0.060159621 -127.20202 0 1786200 -127.20202 -127.20202 -0.00034307034 0.0095139767 -0.0062600211 -0.0042831666 -127.20202 0 1786274 -127.20202 -127.20202 -1.116098e-05 -9.7120179e-05 -6.1118583e-05 0.00012475582 -127.20202 0 Loop time of 0.712195 on 1 procs for 427 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 = -127.201024664 -127.202020646 -127.202020646 Force two-norm initial, final = 0.460131 3.75315e-07 Force max component initial, final = 0.448011 2.57608e-07 Final line search alpha, max atom move = 1 2.57608e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53437 | 0.53437 | 0.53437 | 0.0 | 75.03 Neigh | 0.086932 | 0.086932 | 0.086932 | 0.0 | 12.21 Comm | 0.032605 | 0.032605 | 0.032605 | 0.0 | 4.58 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.06 Other | | 0.0578 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51528 ave 51528 max 51528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51528 Ave neighs/atom = 444.207 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 : 1786274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786274 -127.18659 -127.18659 40.945879 -13.634198 2.2200827 134.25175 -127.18659 0 1786300 -127.18694 -127.18694 -3.1161193 -7.3209304 2.6994129 -4.7268404 -127.18694 0 1786400 -127.18698 -127.18698 1.748307 0.84163705 1.5482574 2.8550264 -127.18698 0 1786500 -127.18698 -127.18698 0.13179387 0.051910654 0.12830766 0.21516329 -127.18698 0 1786600 -127.18698 -127.18698 -0.016413556 0.011211478 0.042891272 -0.10334342 -127.18698 0 1786700 -127.18698 -127.18698 0.00021381628 0.0036495169 -0.0068906594 0.0038825914 -127.18698 0 1786800 -127.18698 -127.18698 5.1768614e-07 -5.7439052e-06 1.0029878e-05 -2.7329144e-06 -127.18698 0 1786900 -127.18698 -127.18698 -6.9389103e-08 -2.8500988e-08 -1.0447415e-07 -7.5192168e-08 -127.18698 0 1786982 -127.18698 -127.18698 -3.0484165e-09 -2.3323663e-09 -4.4753373e-09 -2.3375458e-09 -127.18698 0 Loop time of 1.11914 on 1 procs for 708 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 = -127.186590669 -127.186977423 -127.186977423 Force two-norm initial, final = 0.285068 1.28462e-11 Force max component initial, final = 0.277268 9.24383e-12 Final line search alpha, max atom move = 1 9.24383e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87815 | 0.87815 | 0.87815 | 0.0 | 78.47 Neigh | 0.096909 | 0.096909 | 0.096909 | 0.0 | 8.66 Comm | 0.037148 | 0.037148 | 0.037148 | 0.0 | 3.32 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.06 Other | | 0.1061 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51464 ave 51464 max 51464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51464 Ave neighs/atom = 443.655 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 : 1786982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786982 -127.18084 -127.18084 16.585237 -4.3436666 1.7002505 52.399126 -127.18084 0 1787000 -127.18089 -127.18089 -2.3052496 -3.2508249 -1.5595121 -2.1054118 -127.18089 0 1787100 -127.1809 -127.1809 -0.033305237 -0.012232181 -0.026284663 -0.061398866 -127.1809 0 1787200 -127.1809 -127.1809 -0.0071251812 -0.0017863361 -0.0095709437 -0.010018264 -127.1809 0 1787300 -127.1809 -127.1809 -0.001804005 0.00022242971 -0.002244242 -0.0033902026 -127.1809 0 1787335 -127.1809 -127.1809 2.3411943e-05 -0.00080159514 -0.0003884063 0.0012602373 -127.1809 0 Loop time of 0.60055 on 1 procs for 353 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 = -127.180839777 -127.180902202 -127.180902202 Force two-norm initial, final = 0.111264 3.21341e-06 Force max component initial, final = 0.108232 2.60306e-06 Final line search alpha, max atom move = 1 2.60306e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49251 | 0.49251 | 0.49251 | 0.0 | 82.01 Neigh | 0.037717 | 0.037717 | 0.037717 | 0.0 | 6.28 Comm | 0.019423 | 0.019423 | 0.019423 | 0.0 | 3.23 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.06 Other | | 0.05049 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 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 : 1787335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787335 -127.18372 -127.18372 -4.9989291 5.7473553 0.53869967 -21.282842 -127.18372 0 1787400 -127.18373 -127.18373 -0.089112758 -0.52130902 0.2341102 0.019860539 -127.18373 0 1787500 -127.18373 -127.18373 0.1017063 0.23224929 -0.040345251 0.11321487 -127.18373 0 1787600 -127.18373 -127.18373 0.069993667 0.015627626 0.17710876 0.017244619 -127.18373 0 1787700 -127.18373 -127.18373 0.038219807 0.044975522 0.033648739 0.036035159 -127.18373 0 1787800 -127.18373 -127.18373 0.0010217613 0.00039806115 0.0020431386 0.00062408411 -127.18373 0 1787900 -127.18373 -127.18373 0.00030783877 -0.00074113053 0.00035712479 0.001307522 -127.18373 0 1788000 -127.18373 -127.18373 2.8283978e-05 2.4113926e-05 3.6708191e-05 2.4029817e-05 -127.18373 0 1788100 -127.18373 -127.18373 -1.3380629e-09 -1.3061985e-09 8.716713e-10 -3.5796616e-09 -127.18373 0 1788184 -127.18373 -127.18373 -2.5681934e-09 7.1466652e-10 -5.0066668e-09 -3.4125798e-09 -127.18373 0 Loop time of 1.22218 on 1 procs for 849 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 = -127.183720542 -127.183732289 -127.183732289 Force two-norm initial, final = 0.0467495 1.38822e-11 Force max component initial, final = 0.0439624 1.03418e-11 Final line search alpha, max atom move = 1 1.03418e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0278 | 1.0278 | 1.0278 | 0.0 | 84.09 Neigh | 0.022879 | 0.022879 | 0.022879 | 0.0 | 1.87 Comm | 0.040829 | 0.040829 | 0.040829 | 0.0 | 3.34 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.07 Other | | 0.1297 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 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 : 1788184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788184 -127.1952 -127.1952 -31.962944 7.3440271 -2.7648127 -100.46805 -127.1952 0 1788200 -127.1954 -127.1954 -2.599221 8.3791387 -17.694048 1.517246 -127.1954 0 1788300 -127.19543 -127.19543 -0.28677117 -1.4931533 -0.54107768 1.1739174 -127.19543 0 1788400 -127.19543 -127.19543 -0.11222955 -0.11806231 -0.17489897 -0.043727361 -127.19543 0 1788500 -127.19543 -127.19543 -0.0026719277 -0.030317584 -0.073411387 0.095713189 -127.19543 0 1788600 -127.19543 -127.19543 0.009639 -0.032886154 0.070623102 -0.008819948 -127.19543 0 1788700 -127.19543 -127.19543 0.00043452185 -0.004805739 -0.0031163831 0.0092256877 -127.19543 0 1788800 -127.19543 -127.19543 -0.00013785657 -0.010590731 -0.0046151852 0.014792347 -127.19543 0 1788900 -127.19543 -127.19543 0.001758298 0.0019678132 0.0019823426 0.0013247383 -127.19543 0 1789000 -127.19543 -127.19543 1.6279936e-07 3.9089565e-06 -3.0442732e-06 -3.7628521e-07 -127.19543 0 1789100 -127.19543 -127.19543 -3.112884e-08 -2.471491e-08 -3.6351567e-08 -3.2320043e-08 -127.19543 0 1789194 -127.19543 -127.19543 8.3454154e-10 2.1075553e-09 -1.4327365e-09 1.8288058e-09 -127.19543 0 Loop time of 1.57204 on 1 procs for 1010 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 = -127.195203174 -127.195431317 -127.195431317 Force two-norm initial, final = 0.212874 7.25675e-12 Force max component initial, final = 0.207526 4.35292e-12 Final line search alpha, max atom move = 1 4.35292e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3026 | 1.3026 | 1.3026 | 0.0 | 82.86 Neigh | 0.050159 | 0.050159 | 0.050159 | 0.0 | 3.19 Comm | 0.056018 | 0.056018 | 0.056018 | 0.0 | 3.56 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.162 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51499 ave 51499 max 51499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51499 Ave neighs/atom = 443.957 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 : 1789194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789194 -127.21544 -127.21544 -53.567221 16.579888 -2.72293 -174.55862 -127.21544 0 1789200 -127.21592 -127.21592 -0.77593878 5.7911953 -8.9853793 0.86636761 -127.21592 0 1789300 -127.21614 -127.21614 -3.1743623 -0.64344992 -1.9473966 -6.9322404 -127.21614 0 1789400 -127.21615 -127.21615 0.074008072 -0.1070812 -0.037637844 0.36674326 -127.21615 0 1789500 -127.21615 -127.21615 0.046258094 -0.15649459 0.16187107 0.1333978 -127.21615 0 1789600 -127.21615 -127.21615 0.094292014 0.091749719 0.086328143 0.10479818 -127.21615 0 1789700 -127.21615 -127.21615 2.2200661e-05 -4.5118021e-05 -2.2191489e-05 0.00013391149 -127.21615 0 1789764 -127.21615 -127.21615 5.6456422e-06 1.7908715e-05 2.543693e-05 -2.6408719e-05 -127.21615 0 Loop time of 0.890773 on 1 procs for 570 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 = -127.215444603 -127.216147417 -127.216147417 Force two-norm initial, final = 0.370425 1.80398e-07 Force max component initial, final = 0.360533 5.45444e-08 Final line search alpha, max atom move = 1 5.45444e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70525 | 0.70525 | 0.70525 | 0.0 | 79.17 Neigh | 0.059729 | 0.059729 | 0.059729 | 0.0 | 6.71 Comm | 0.032184 | 0.032184 | 0.032184 | 0.0 | 3.61 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.06 Other | | 0.09294 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51558 ave 51558 max 51558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51558 Ave neighs/atom = 444.466 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 : 1789764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789764 -127.24478 -127.24478 -76.074119 20.535712 -1.6640063 -247.09406 -127.24478 0 1789800 -127.24611 -127.24611 27.982217 27.924973 -1.7355955 57.757275 -127.24611 0 1789900 -127.24621 -127.24621 -3.5126368 -5.0010747 1.5577636 -7.0945992 -127.24621 0 1790000 -127.24622 -127.24622 -0.24801636 0.25151093 -1.2312749 0.23571491 -127.24622 0 1790100 -127.24622 -127.24622 -0.14102711 0.0098886819 -0.14661154 -0.28635848 -127.24622 0 1790200 -127.24622 -127.24622 -0.0010372435 -0.0048124032 -0.0037460799 0.0054467525 -127.24622 0 1790300 -127.24622 -127.24622 -0.00045412802 -0.00088341047 0.00018524993 -0.00066422352 -127.24622 0 1790400 -127.24622 -127.24622 -5.418116e-05 -0.00012412024 1.6037538e-05 -5.4460779e-05 -127.24622 0 1790500 -127.24622 -127.24622 -3.1754057e-06 -3.6367503e-06 -2.9602324e-06 -2.9292345e-06 -127.24622 0 1790600 -127.24622 -127.24622 -3.4127998e-09 -9.1084495e-09 4.6837085e-09 -5.8136584e-09 -127.24622 0 1790650 -127.24622 -127.24622 9.8133687e-10 6.7412962e-09 -1.0712712e-08 6.9154262e-09 -127.24622 0 Loop time of 1.31154 on 1 procs for 886 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.244776097 -127.246217105 -127.246217105 Force two-norm initial, final = 0.523834 3.02572e-11 Force max component initial, final = 0.510265 2.21178e-11 Final line search alpha, max atom move = 1 2.21178e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0385 | 1.0385 | 1.0385 | 0.0 | 79.18 Neigh | 0.098547 | 0.098547 | 0.098547 | 0.0 | 7.51 Comm | 0.048978 | 0.048978 | 0.048978 | 0.0 | 3.73 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.06 Other | | 0.1245 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51598 ave 51598 max 51598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51598 Ave neighs/atom = 444.81 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 : 1790650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790650 -127.2836 -127.2836 -99.578096 25.107563 -5.6508361 -318.19101 -127.2836 0 1790700 -127.28596 -127.28596 3.19684 9.1289409 -3.6322649 4.0938441 -127.28596 0 1790800 -127.28605 -127.28605 -0.69812706 -3.8117538 2.3718994 -0.65452674 -127.28605 0 1790900 -127.28606 -127.28606 0.12323335 0.43484145 -0.16232232 0.097180925 -127.28606 0 1791000 -127.28606 -127.28606 0.63993534 0.35668238 0.41297031 1.1501533 -127.28606 0 1791100 -127.28606 -127.28606 -0.058010465 -0.19385423 -0.16183904 0.18166187 -127.28606 0 1791200 -127.28606 -127.28606 -0.03883677 0.18958635 -0.15702108 -0.14907558 -127.28606 0 1791300 -127.28606 -127.28606 -0.011542507 -0.066977571 0.05108275 -0.018732701 -127.28606 0 1791400 -127.28606 -127.28606 -0.0023977738 0.0011531 -0.0011597545 -0.0071866669 -127.28606 0 1791500 -127.28606 -127.28606 -0.0094952201 -0.014311417 0.00091251649 -0.01508676 -127.28606 0 1791600 -127.28606 -127.28606 -0.00078556451 -0.00092390419 -0.00074180249 -0.00069098685 -127.28606 0 1791700 -127.28606 -127.28606 -0.0024841181 -0.0011311484 -0.0040352396 -0.0022859663 -127.28606 0 1791800 -127.28606 -127.28606 1.2899009e-06 1.4979299e-06 1.2067301e-06 1.1650427e-06 -127.28606 0 1791900 -127.28606 -127.28606 1.0889163e-09 2.7797925e-09 9.2199379e-10 -4.3503744e-10 -127.28606 0 1792000 -127.28606 -127.28606 4.3947418e-10 1.4511395e-09 -5.3818517e-11 -7.8898432e-11 -127.28606 0 1792028 -127.28606 -127.28606 -5.555799e-10 -4.9772568e-10 -9.8787149e-10 -1.8114252e-10 -127.28606 0 Loop time of 2.13954 on 1 procs for 1378 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 = -127.283600285 -127.286058307 -127.286058307 Force two-norm initial, final = 0.674516 2.59698e-12 Force max component initial, final = 0.656932 2.03899e-12 Final line search alpha, max atom move = 1 2.03899e-12 Iterations, force evaluations = 1378 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7409 | 1.7409 | 1.7409 | 0.0 | 81.37 Neigh | 0.10442 | 0.10442 | 0.10442 | 0.0 | 4.88 Comm | 0.091442 | 0.091442 | 0.091442 | 0.0 | 4.27 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.02 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.06 Other | | 0.2011 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51614 ave 51614 max 51614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51614 Ave neighs/atom = 444.948 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 : 1792028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792028 -127.33242 -127.33242 -122.13867 27.372743 -5.5755773 -388.21316 -127.33242 0 1792100 -127.33601 -127.33601 3.1138359 -2.6754555 9.4031901 2.6137731 -127.33601 0 1792200 -127.33614 -127.33614 -0.86346595 -1.0669665 -0.85213309 -0.67129823 -127.33614 0 1792300 -127.33615 -127.33615 -0.06411853 0.051177937 -0.42056576 0.17703223 -127.33615 0 1792400 -127.33615 -127.33615 0.13616025 0.27489911 0.24130939 -0.10772775 -127.33615 0 1792500 -127.33615 -127.33615 -0.0019917166 -0.00079448309 -0.0031006275 -0.0020800394 -127.33615 0 1792600 -127.33615 -127.33615 -6.0041163e-05 0.00042959788 -0.00067630524 6.6583863e-05 -127.33615 0 1792700 -127.33615 -127.33615 -4.5908119e-06 -4.608633e-06 -6.0314308e-06 -3.1323719e-06 -127.33615 0 1792800 -127.33615 -127.33615 -5.3007095e-08 4.2843554e-07 -2.5648426e-07 -3.3097256e-07 -127.33615 0 1792835 -127.33615 -127.33615 -2.5369091e-09 -1.243097e-09 -3.4434081e-09 -2.9242223e-09 -127.33615 0 Loop time of 1.40762 on 1 procs for 807 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 = -127.332415806 -127.336145633 -127.336145633 Force two-norm initial, final = 0.82246 1.21482e-11 Force max component initial, final = 0.801254 7.10469e-12 Final line search alpha, max atom move = 1 7.10469e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1029 | 1.1029 | 1.1029 | 0.0 | 78.35 Neigh | 0.12372 | 0.12372 | 0.12372 | 0.0 | 8.79 Comm | 0.047201 | 0.047201 | 0.047201 | 0.0 | 3.35 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.010012 | 0.010012 | 0.010012 | 0.0 | 0.71 Other | | 0.1236 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51652 ave 51652 max 51652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51652 Ave neighs/atom = 445.276 Neighbor list builds = 128 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 : 1792835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792835 -127.39161 -127.39161 -145.99315 26.137523 -5.6962582 -458.42071 -127.39161 0 1792900 -127.39667 -127.39667 5.2755 0.3843958 6.7115442 8.7305599 -127.39667 0 1793000 -127.39689 -127.39689 -1.4617905 -1.7434804 -3.5133959 0.87150473 -127.39689 0 1793100 -127.3969 -127.3969 0.19369369 0.15754177 -0.06177158 0.48531087 -127.3969 0 1793200 -127.3969 -127.3969 1.3235721 1.0504643 2.6886267 0.23162524 -127.3969 0 1793300 -127.3969 -127.3969 -0.21157748 -0.038299133 -0.26267677 -0.33375654 -127.3969 0 1793400 -127.3969 -127.3969 -0.026914779 -0.044215926 -0.053924455 0.017396044 -127.3969 0 1793500 -127.3969 -127.3969 -0.019036259 -0.019422427 0.010270553 -0.047956903 -127.3969 0 1793600 -127.3969 -127.3969 -0.00021908537 -0.00018020675 -1.787757e-05 -0.0004591718 -127.3969 0 1793700 -127.3969 -127.3969 -1.2384877e-06 1.5817102e-06 -7.1370092e-06 1.8398358e-06 -127.3969 0 1793800 -127.3969 -127.3969 3.6370215e-09 -6.1157992e-08 -3.006017e-10 7.2369658e-08 -127.3969 0 1793867 -127.3969 -127.3969 2.9845422e-09 -1.9604929e-11 7.0992281e-09 1.8740035e-09 -127.3969 0 Loop time of 1.67389 on 1 procs for 1032 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.39161487 -127.396897874 -127.396897874 Force two-norm initial, final = 0.97021 1.75115e-11 Force max component initial, final = 0.945809 1.46414e-11 Final line search alpha, max atom move = 1 1.46414e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3003 | 1.3003 | 1.3003 | 0.0 | 77.68 Neigh | 0.14987 | 0.14987 | 0.14987 | 0.0 | 8.95 Comm | 0.060045 | 0.060045 | 0.060045 | 0.0 | 3.59 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.06 Other | | 0.1624 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 152 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793867 -127.46151 -127.46151 -169.23313 22.652797 -7.281673 -523.07052 -127.46151 0 1793900 -127.46787 -127.46787 -16.454009 4.1970194 -44.871893 -8.687152 -127.46787 0 1794000 -127.46852 -127.46852 -11.690603 -13.550702 -14.558219 -6.9628879 -127.46852 0 1794100 -127.46854 -127.46854 0.040765343 0.13021311 -0.10206653 0.09414944 -127.46854 0 1794200 -127.46854 -127.46854 0.039701459 0.0093365604 0.017241569 0.092526248 -127.46854 0 1794300 -127.46854 -127.46854 0.0015524268 0.0089215379 -0.0036752053 -0.00058905218 -127.46854 0 1794391 -127.46854 -127.46854 -0.0016882682 -0.0019068411 -0.0010716147 -0.0020863489 -127.46854 0 Loop time of 0.940977 on 1 procs for 524 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 = -127.461505928 -127.468543139 -127.468543139 Force two-norm initial, final = 1.10637 7.71919e-06 Force max component initial, final = 1.07872 4.30269e-06 Final line search alpha, max atom move = 1 4.30269e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68068 | 0.68068 | 0.68068 | 0.0 | 72.34 Neigh | 0.11876 | 0.11876 | 0.11876 | 0.0 | 12.62 Comm | 0.044312 | 0.044312 | 0.044312 | 0.0 | 4.71 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.06 Other | | 0.09653 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794391 -127.54204 -127.54204 -189.93628 16.153688 -2.5398539 -583.42266 -127.54204 0 1794400 -127.54834 -127.54834 -202.63199 -109.49759 -27.397202 -471.00118 -127.54834 0 1794500 -127.55085 -127.55085 0.44109462 -2.4163866 -9.7556679 13.495338 -127.55085 0 1794600 -127.55091 -127.55091 -1.2410718 -1.0101858 -4.3657382 1.6527087 -127.55091 0 1794700 -127.55091 -127.55091 0.0061257689 -0.064575076 -0.17595514 0.25890753 -127.55091 0 1794800 -127.55091 -127.55091 -0.15235862 -0.22336472 0.043564578 -0.27727572 -127.55091 0 1794900 -127.55091 -127.55091 0.039800799 0.013946149 0.032003402 0.073452846 -127.55091 0 1795000 -127.55091 -127.55091 0.00094976582 0.0010857124 0.0012632203 0.0005003648 -127.55091 0 1795100 -127.55091 -127.55091 8.0843379e-07 -2.3423259e-05 1.7000748e-05 8.8478126e-06 -127.55091 0 1795200 -127.55091 -127.55091 -1.0755054e-07 -9.6116636e-08 -8.0329932e-08 -1.4620506e-07 -127.55091 0 1795300 -127.55091 -127.55091 -2.131476e-09 -3.1899456e-09 -1.2062615e-09 -1.9982209e-09 -127.55091 0 1795357 -127.55091 -127.55091 1.6334494e-10 1.5357795e-10 8.9026839e-12 3.2755419e-10 -127.55091 0 Loop time of 1.48496 on 1 procs for 966 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 = -127.542044515 -127.550910703 -127.550910703 Force two-norm initial, final = 1.23302 1.71812e-12 Force max component initial, final = 1.20258 6.75191e-13 Final line search alpha, max atom move = 1 6.75191e-13 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1553 | 1.1553 | 1.1553 | 0.0 | 77.80 Neigh | 0.13023 | 0.13023 | 0.13023 | 0.0 | 8.77 Comm | 0.055494 | 0.055494 | 0.055494 | 0.0 | 3.74 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.07 Other | | 0.1426 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795357 -127.63215 -127.63215 -206.0442 4.9941771 0.39973525 -623.52651 -127.63215 0 1795400 -127.64201 -127.64201 -70.861465 -160.40025 -16.171709 -36.012435 -127.64201 0 1795500 -127.64261 -127.64261 0.75941332 -1.0208854 2.480912 0.81821333 -127.64261 0 1795600 -127.64263 -127.64263 2.489693 3.2371499 0.69375514 3.5381741 -127.64263 0 1795700 -127.64263 -127.64263 0.21931506 0.25954765 0.22240913 0.17598841 -127.64263 0 1795800 -127.64263 -127.64263 -0.082374779 -0.15706586 0.0052101199 -0.095268596 -127.64263 0 1795900 -127.64263 -127.64263 -0.00077730124 -0.0015369678 -0.0038861294 0.0030911935 -127.64263 0 1796000 -127.64263 -127.64263 0.0008551348 0.0015246495 0.0018734204 -0.0008326655 -127.64263 0 1796100 -127.64263 -127.64263 -2.7740152e-05 0.0014243602 -0.00059698753 -0.00091059317 -127.64263 0 1796149 -127.64263 -127.64263 2.1730796e-07 -3.8778101e-06 6.5731496e-07 3.872419e-06 -127.64263 0 Loop time of 1.41018 on 1 procs for 792 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 = -127.632154527 -127.642631319 -127.642631319 Force two-norm initial, final = 1.31785 1.81257e-08 Force max component initial, final = 1.28454 7.9832e-09 Final line search alpha, max atom move = 1 7.9832e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 75.41 Neigh | 0.14844 | 0.14844 | 0.14844 | 0.0 | 10.53 Comm | 0.04916 | 0.04916 | 0.04916 | 0.0 | 3.49 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.1482 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51763 ave 51763 max 51763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51763 Ave neighs/atom = 446.233 Neighbor list builds = 145 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796149 -127.72901 -127.72901 -215.1917 -14.306787 10.131427 -641.39974 -127.72901 0 1796200 -127.73977 -127.73977 -1.2689505 13.484591 -13.275182 -4.0162606 -127.73977 0 1796300 -127.74035 -127.74035 -1.7449013 17.251248 -12.532987 -9.9529656 -127.74035 0 1796400 -127.74037 -127.74037 -0.47862391 0.4513516 -1.290254 -0.59696938 -127.74037 0 1796500 -127.74037 -127.74037 -0.068350623 -0.054837298 -0.063028198 -0.087186372 -127.74037 0 1796600 -127.74037 -127.74037 -0.00018668473 -0.00028888361 -8.7804696e-05 -0.00018336589 -127.74037 0 1796700 -127.74037 -127.74037 -6.2919348e-06 1.7014007e-05 -2.7487658e-05 -8.4021528e-06 -127.74037 0 1796800 -127.74037 -127.74037 -3.0954512e-08 -1.3618971e-08 -4.222626e-08 -3.7018304e-08 -127.74037 0 1796900 -127.74037 -127.74037 -5.5097685e-08 -6.3276102e-08 -1.2280315e-08 -8.9736638e-08 -127.74037 0 1796938 -127.74037 -127.74037 1.9300519e-09 1.5986192e-09 -6.9991345e-11 4.2615278e-09 -127.74037 0 Loop time of 1.25904 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.729014767 -127.740368792 -127.740368792 Force two-norm initial, final = 1.35656 1.46349e-11 Force max component initial, final = 1.32059 8.77472e-12 Final line search alpha, max atom move = 1 8.77472e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92351 | 0.92351 | 0.92351 | 0.0 | 73.35 Neigh | 0.17195 | 0.17195 | 0.17195 | 0.0 | 13.66 Comm | 0.049871 | 0.049871 | 0.049871 | 0.0 | 3.96 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.06 Other | | 0.1128 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51787 ave 51787 max 51787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51787 Ave neighs/atom = 446.44 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796938 -127.82699 -127.82699 -214.1249 -39.633141 21.642934 -624.3845 -127.82699 0 1797000 -127.83761 -127.83761 -18.858438 -42.448046 -11.376568 -2.7506992 -127.83761 0 1797100 -127.83789 -127.83789 5.5489389 2.5214858 8.4548209 5.6705098 -127.83789 0 1797200 -127.83793 -127.83793 0.95558173 1.7552196 0.11233258 0.99919301 -127.83793 0 1797300 -127.83793 -127.83793 -1.8378169 -1.759491 -2.6382691 -1.1156907 -127.83793 0 1797400 -127.83793 -127.83793 -0.2388204 -0.22762531 -0.13974819 -0.3490877 -127.83793 0 1797500 -127.83793 -127.83793 -0.0031011178 -0.0054858699 -0.0014260097 -0.0023914738 -127.83793 0 1797600 -127.83793 -127.83793 -0.00013199665 -0.0002604741 6.7241028e-05 -0.00020275688 -127.83793 0 1797700 -127.83793 -127.83793 -0.00056154531 -0.00058463602 -0.00063324046 -0.00046675945 -127.83793 0 1797800 -127.83793 -127.83793 -1.3984982e-08 -1.6590395e-08 -3.9227582e-08 1.3863031e-08 -127.83793 0 1797883 -127.83793 -127.83793 -1.5955859e-09 -5.5480804e-09 4.4824882e-09 -3.7211655e-09 -127.83793 0 Loop time of 1.45602 on 1 procs for 945 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.826985393 -127.837926927 -127.837926927 Force two-norm initial, final = 1.32371 1.73394e-11 Force max component initial, final = 1.2848 1.14087e-11 Final line search alpha, max atom move = 1 1.14087e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.108 | 1.108 | 1.108 | 0.0 | 76.10 Neigh | 0.1541 | 0.1541 | 0.1541 | 0.0 | 10.58 Comm | 0.05653 | 0.05653 | 0.05653 | 0.0 | 3.88 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.08 Other | | 0.136 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 168 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797883 -127.91705 -127.91705 -194.98883 -68.694952 41.132321 -557.40386 -127.91705 0 1797900 -127.92417 -127.92417 9.5212612 66.075133 -115.70618 78.194829 -127.92417 0 1798000 -127.92555 -127.92555 -6.5175122 -4.3131248 -5.2912576 -9.9481542 -127.92555 0 1798100 -127.9257 -127.9257 -0.2545268 0.058841395 -0.81337496 -0.0090468247 -127.9257 0 1798200 -127.9257 -127.9257 -0.15124022 -0.15918126 -0.27583279 -0.01870662 -127.9257 0 1798300 -127.9257 -127.9257 -0.032716939 -0.033261426 -0.055414594 -0.0094747982 -127.9257 0 1798400 -127.9257 -127.9257 -0.027674998 -0.014690404 -0.043065284 -0.025269306 -127.9257 0 1798500 -127.9257 -127.9257 -0.02663143 -0.032981716 -0.029713721 -0.017198853 -127.9257 0 1798600 -127.9257 -127.9257 -0.0014072599 -0.012401383 0.007324246 0.0008553572 -127.9257 0 1798700 -127.9257 -127.9257 -9.9551836e-05 -9.9402518e-05 -0.00014975028 -4.9502713e-05 -127.9257 0 1798800 -127.9257 -127.9257 1.9535273e-06 2.7371159e-05 -1.5528502e-05 -5.9820745e-06 -127.9257 0 1798900 -127.9257 -127.9257 -6.9849134e-08 -8.4367189e-08 -6.4951606e-08 -6.0228607e-08 -127.9257 0 1799000 -127.9257 -127.9257 -4.3942528e-09 -3.9318152e-09 -1.2959955e-09 -7.9549476e-09 -127.9257 0 1799100 -127.9257 -127.9257 -1.4573668e-09 -1.9302564e-09 -1.5502717e-09 -8.9157229e-10 -127.9257 0 1799140 -127.9257 -127.9257 1.6978798e-10 -1.9270223e-11 3.0379259e-10 2.2484157e-10 -127.9257 0 Loop time of 1.8736 on 1 procs for 1257 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 = -127.917049863 -127.92570438 -127.92570438 Force two-norm initial, final = 1.19015 1.41547e-12 Force max component initial, final = 1.14633 6.24445e-13 Final line search alpha, max atom move = 1 6.24445e-13 Iterations, force evaluations = 1257 2513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 78.80 Neigh | 0.14534 | 0.14534 | 0.14534 | 0.0 | 7.76 Comm | 0.070466 | 0.070466 | 0.070466 | 0.0 | 3.76 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.02 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.07 Other | | 0.1799 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 Neighbor list builds = 156 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799140 -127.98679 -127.98679 -148.42475 -96.610605 66.323336 -414.98699 -127.98679 0 1799200 -127.99137 -127.99137 -13.477982 -25.971568 -30.883654 16.421277 -127.99137 0 1799300 -127.99159 -127.99159 0.10625054 24.995828 -10.54314 -14.133937 -127.99159 0 1799400 -127.99161 -127.99161 -1.6795883 -2.1282925 -1.831751 -1.0787214 -127.99161 0 1799500 -127.99161 -127.99161 0.11911083 0.11148533 0.14541565 0.1004315 -127.99161 0 1799600 -127.99161 -127.99161 -0.021803767 0.01529164 -0.020000553 -0.060702389 -127.99161 0 1799700 -127.99161 -127.99161 3.1480263e-05 0.00014653381 -0.0015341956 0.0014821026 -127.99161 0 1799800 -127.99161 -127.99161 3.9288655e-06 2.2774283e-05 4.0389348e-06 -1.5026621e-05 -127.99161 0 1799900 -127.99161 -127.99161 2.0828696e-07 -3.174409e-06 7.2754678e-07 3.0717231e-06 -127.99161 0 1799913 -127.99161 -127.99161 -6.5811119e-08 -7.0438851e-08 -4.8234915e-08 -7.8759592e-08 -127.99161 0 Loop time of 1.21653 on 1 procs for 773 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 = -127.986791097 -127.991608155 -127.991608155 Force two-norm initial, final = 0.910656 2.48497e-10 Force max component initial, final = 0.853034 1.6191e-10 Final line search alpha, max atom move = 1 1.6191e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.907 | 0.907 | 0.907 | 0.0 | 74.56 Neigh | 0.15196 | 0.15196 | 0.15196 | 0.0 | 12.49 Comm | 0.046686 | 0.046686 | 0.046686 | 0.0 | 3.84 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.06 Other | | 0.11 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 Neighbor list builds = 164 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799913 -128.02443 -128.02443 -82.607306 -125.27657 97.0169 -219.56225 -128.02443 0 1800000 -128.02573 -128.02573 2.6599113 0.65415239 5.1234337 2.2021477 -128.02573 0 1800100 -128.02575 -128.02575 0.59596404 0.54708161 0.58964671 0.65116382 -128.02575 0 1800200 -128.02575 -128.02575 0.89051012 0.51194373 -0.5803355 2.7399221 -128.02575 0 1800300 -128.02575 -128.02575 -0.21929716 -0.16140466 -0.22356656 -0.27292025 -128.02575 0 1800400 -128.02575 -128.02575 0.21761312 0.40895919 -0.025625309 0.26950549 -128.02575 0 1800500 -128.02575 -128.02575 0.1572719 0.29175247 0.020247263 0.15981597 -128.02575 0 1800600 -128.02575 -128.02575 -0.11280254 -0.12766316 -0.15377601 -0.056968447 -128.02575 0 1800692 -128.02575 -128.02575 -0.0010964915 0.00090174123 -0.002598153 -0.0015930628 -128.02575 0 Loop time of 1.16781 on 1 procs for 779 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 = -128.024433349 -128.02575433 -128.02575433 Force two-norm initial, final = 0.56727 1.21674e-05 Force max component initial, final = 0.451171 5.33701e-06 Final line search alpha, max atom move = 1 5.33701e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93757 | 0.93757 | 0.93757 | 0.0 | 80.28 Neigh | 0.071254 | 0.071254 | 0.071254 | 0.0 | 6.10 Comm | 0.042437 | 0.042437 | 0.042437 | 0.0 | 3.63 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.07 Other | | 0.1156 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1800692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800692 -128.0258 -128.0258 -7.1412328 -137.43573 124.17449 -8.1624566 -128.0258 0 1800700 -128.02586 -128.02586 -0.17520797 -0.1742603 -0.24017731 -0.11118629 -128.02586 0 1800800 -128.02586 -128.02586 0.0022089661 -0.006148674 0.046784307 -0.034008734 -128.02586 0 1800900 -128.02586 -128.02586 0.035860372 0.025693783 0.044087195 0.037800136 -128.02586 0 1800957 -128.02586 -128.02586 -0.011681307 -0.0060674605 -0.030958278 0.0019818161 -128.02586 0 Loop time of 0.355369 on 1 procs for 265 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 = -128.025800617 -128.025855555 -128.025855555 Force two-norm initial, final = 0.380915 6.63785e-05 Force max component initial, final = 0.282362 6.35902e-05 Final line search alpha, max atom move = 1 6.35902e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30484 | 0.30484 | 0.30484 | 0.0 | 85.78 Neigh | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.46 Comm | 0.012497 | 0.012497 | 0.012497 | 0.0 | 3.52 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.07 Other | | 0.03608 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800957 -127.99725 -127.99725 67.599773 -131.86154 140.83324 193.82762 -127.99725 0 1801000 -127.99818 -127.99818 2.1539207 10.504328 -5.2202345 1.1776683 -127.99818 0 1801100 -127.99824 -127.99824 -0.79203476 -4.978889 0.82066543 1.7821193 -127.99824 0 1801200 -127.99824 -127.99824 0.37593785 0.22376776 0.43828543 0.46576036 -127.99824 0 1801300 -127.99824 -127.99824 -0.0090217181 0.41396498 -0.247043 -0.19398714 -127.99824 0 1801400 -127.99824 -127.99824 0.022900614 -0.045042903 0.12791158 -0.014166831 -127.99824 0 1801500 -127.99824 -127.99824 -0.00086066065 -0.02521572 0.014148633 0.0084851046 -127.99824 0 1801575 -127.99824 -127.99824 -0.00069236245 -0.0028989986 0.0023321912 -0.00151028 -127.99824 0 Loop time of 0.925375 on 1 procs for 618 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 = -127.997247993 -127.998241612 -127.998241612 Force two-norm initial, final = 0.570454 8.44475e-06 Force max component initial, final = 0.398213 5.95812e-06 Final line search alpha, max atom move = 1 5.95812e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71814 | 0.71814 | 0.71814 | 0.0 | 77.61 Neigh | 0.087133 | 0.087133 | 0.087133 | 0.0 | 9.42 Comm | 0.034441 | 0.034441 | 0.034441 | 0.0 | 3.72 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.06 Other | | 0.08497 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1801575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801575 -128.03779 -128.03779 -98.545237 -19.699194 -8.6929208 -267.2436 -128.03779 0 1801600 -128.03949 -128.03949 -1.1857909 3.9888895 -6.6200866 -0.9261756 -128.03949 0 1801700 -128.03969 -128.03969 -0.42953291 -0.58620662 -0.50241038 -0.19998172 -128.03969 0 1801800 -128.0397 -128.0397 0.065774912 0.13875868 -0.025474328 0.084040388 -128.0397 0 1801900 -128.0397 -128.0397 -0.056768979 0.0069728033 -0.02062322 -0.15665652 -128.0397 0 1801983 -128.0397 -128.0397 -8.7307616e-06 -7.3829465e-06 7.7908046e-05 -9.6717384e-05 -128.0397 0 Loop time of 0.63934 on 1 procs for 408 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 = -128.037785765 -128.039697023 -128.039697023 Force two-norm initial, final = 0.566925 2.34399e-06 Force max component initial, final = 0.549122 4.19233e-07 Final line search alpha, max atom move = 1 4.19233e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47967 | 0.47967 | 0.47967 | 0.0 | 75.03 Neigh | 0.077798 | 0.077798 | 0.077798 | 0.0 | 12.17 Comm | 0.024213 | 0.024213 | 0.024213 | 0.0 | 3.79 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.06 Other | | 0.05718 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1801983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801983 -127.99907 -127.99907 95.767004 -133.78633 153.92433 267.16301 -127.99907 0 1802000 -128.00057 -128.00057 6.6611143 1.6407799 10.668136 7.6744275 -128.00057 0 1802100 -128.00089 -128.00089 1.0190325 -0.50033814 2.3305617 1.226874 -128.00089 0 1802200 -128.0009 -128.0009 0.41604121 0.76437221 0.44484645 0.038904973 -128.0009 0 1802300 -128.0009 -128.0009 0.34380182 0.4026798 0.29201811 0.33670756 -128.0009 0 1802400 -128.0009 -128.0009 -0.075131017 -0.11511339 -0.2189241 0.10864443 -128.0009 0 1802500 -128.0009 -128.0009 0.018470658 0.018722092 0.018545327 0.018144556 -128.0009 0 1802600 -128.0009 -128.0009 -0.0042138382 -0.0056483174 -0.0036185363 -0.003374661 -128.0009 0 1802700 -128.0009 -128.0009 -2.6840148e-06 -1.0692574e-06 -6.8223611e-07 -6.300551e-06 -128.0009 0 1802732 -128.0009 -128.0009 -3.4370242e-08 2.4849328e-06 -2.7758481e-06 1.8780448e-07 -128.0009 0 Loop time of 1.12679 on 1 procs for 749 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 = -127.999067228 -128.000899887 -128.000899887 Force two-norm initial, final = 0.704082 3.95596e-08 Force max component initial, final = 0.548838 8.36953e-09 Final line search alpha, max atom move = 1 8.36953e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90058 | 0.90058 | 0.90058 | 0.0 | 79.92 Neigh | 0.075939 | 0.075939 | 0.075939 | 0.0 | 6.74 Comm | 0.04113 | 0.04113 | 0.04113 | 0.0 | 3.65 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.07 Other | | 0.1082 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 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 : 1802732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802732 -127.95067 -127.95067 124.55521 -113.40641 145.78916 341.28289 -127.95067 0 1802800 -127.95336 -127.95336 -8.9763972 -7.9424114 -11.102638 -7.8841417 -127.95336 0 1802900 -127.95341 -127.95341 -2.8678715 -3.5708128 -2.3541507 -2.6786511 -127.95341 0 1803000 -127.95342 -127.95342 -0.50933757 -0.34625429 -0.52023451 -0.66152392 -127.95342 0 1803100 -127.95342 -127.95342 0.0014669197 0.037921733 -0.023516366 -0.010004608 -127.95342 0 1803200 -127.95342 -127.95342 -0.0050111268 0.019423211 -0.0099995663 -0.024457025 -127.95342 0 1803300 -127.95342 -127.95342 0.0004442926 0.0093834749 0.0033137257 -0.011364323 -127.95342 0 1803320 -127.95342 -127.95342 0.00050181932 0.00036482384 -2.4636891e-05 0.001165271 -127.95342 0 Loop time of 0.901356 on 1 procs for 588 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.950669908 -127.953415504 -127.953415504 Force two-norm initial, final = 0.815385 4.86128e-06 Force max component initial, final = 0.701241 2.39416e-06 Final line search alpha, max atom move = 1 2.39416e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68557 | 0.68557 | 0.68557 | 0.0 | 76.06 Neigh | 0.098663 | 0.098663 | 0.098663 | 0.0 | 10.95 Comm | 0.034691 | 0.034691 | 0.034691 | 0.0 | 3.85 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.08174 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1803320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803320 -127.90298 -127.90298 125.38901 -94.260459 126.40882 344.01866 -127.90298 0 1803400 -127.9057 -127.9057 1.9082693 -11.460473 3.7457347 13.439546 -127.9057 0 1803500 -127.90574 -127.90574 0.021874271 0.058253656 -0.39286786 0.40023702 -127.90574 0 1803600 -127.90574 -127.90574 -0.23038858 -0.42780491 -0.49108619 0.22772537 -127.90574 0 1803700 -127.90574 -127.90574 0.099252178 0.14902227 -0.3567387 0.50547296 -127.90574 0 1803800 -127.90574 -127.90574 -0.1475427 -0.11146937 -0.26614848 -0.065010236 -127.90574 0 1803900 -127.90574 -127.90574 0.0018304654 0.0077570194 0.010039712 -0.012305335 -127.90574 0 1804000 -127.90574 -127.90574 -0.00828202 -0.030986024 -0.015002055 0.021142018 -127.90574 0 1804100 -127.90574 -127.90574 -0.00027604381 -0.00074401064 0.0015448658 -0.0016289866 -127.90574 0 1804200 -127.90574 -127.90574 -1.1092472e-06 -9.309767e-06 4.9886477e-06 9.9337762e-07 -127.90574 0 1804300 -127.90574 -127.90574 -1.2911452e-08 -6.983205e-08 9.1801863e-10 3.0179676e-08 -127.90574 0 1804400 -127.90574 -127.90574 -2.0376798e-09 -1.9727284e-09 -1.419937e-09 -2.7203741e-09 -127.90574 0 1804458 -127.90574 -127.90574 8.6452185e-10 9.5552612e-10 8.8113305e-10 7.5690638e-10 -127.90574 0 Loop time of 1.68945 on 1 procs for 1138 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 = -127.902983091 -127.905742175 -127.905742175 Force two-norm initial, final = 0.796481 4.49485e-12 Force max component initial, final = 0.70704 1.9646e-12 Final line search alpha, max atom move = 1 1.9646e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.367 | 1.367 | 1.367 | 0.0 | 80.91 Neigh | 0.093057 | 0.093057 | 0.093057 | 0.0 | 5.51 Comm | 0.062072 | 0.062072 | 0.062072 | 0.0 | 3.67 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.07 Other | | 0.1659 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 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 : 1804458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804458 -127.8611 -127.8611 109.8465 -76.032015 102.28068 303.29085 -127.8611 0 1804500 -127.86313 -127.86313 9.2527924 15.793072 -3.8126302 15.777936 -127.86313 0 1804600 -127.86328 -127.86328 -3.3542083 -5.1519252 1.2992179 -6.2099175 -127.86328 0 1804700 -127.86328 -127.86328 0.23306441 0.24738358 0.36492424 0.086885393 -127.86328 0 1804800 -127.86328 -127.86328 0.0086749024 0.11169504 -0.01521861 -0.070451724 -127.86328 0 1804900 -127.86328 -127.86328 -0.023369898 0.0036796283 -0.041498906 -0.032290415 -127.86328 0 1805000 -127.86328 -127.86328 0.053339099 0.077981296 0.074453413 0.0075825869 -127.86328 0 1805100 -127.86328 -127.86328 0.0086579337 0.0162546 -0.014278483 0.023997685 -127.86328 0 1805200 -127.86328 -127.86328 -0.045012573 0.0069500425 -0.12294979 -0.019037977 -127.86328 0 1805300 -127.86328 -127.86328 -0.000129526 0.0005605864 -0.0015194668 0.00057030239 -127.86328 0 1805400 -127.86328 -127.86328 -1.5270012e-05 -0.00023883778 -1.1438828e-05 0.00020446658 -127.86328 0 1805500 -127.86328 -127.86328 -2.1741555e-06 -1.9751101e-06 -2.4977248e-06 -2.0496316e-06 -127.86328 0 1805600 -127.86328 -127.86328 6.1134178e-09 2.6451924e-08 3.25927e-08 -4.070437e-08 -127.86328 0 1805675 -127.86328 -127.86328 3.8565632e-09 3.6304224e-09 5.3736714e-09 2.5655957e-09 -127.86328 0 Loop time of 1.84014 on 1 procs for 1217 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 = -127.86109758 -127.863282942 -127.863282942 Force two-norm initial, final = 0.693223 1.89592e-11 Force max component initial, final = 0.623496 1.10491e-11 Final line search alpha, max atom move = 1 1.10491e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4948 | 1.4948 | 1.4948 | 0.0 | 81.23 Neigh | 0.092263 | 0.092263 | 0.092263 | 0.0 | 5.01 Comm | 0.067396 | 0.067396 | 0.067396 | 0.0 | 3.66 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.07 Other | | 0.1842 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51834 ave 51834 max 51834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51834 Ave neighs/atom = 446.845 Neighbor list builds = 97 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 : 1805675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805675 -127.82783 -127.82783 90.081441 -53.045236 78.555942 244.73362 -127.82783 0 1805700 -127.82909 -127.82909 3.649932 16.005842 -4.0998719 -0.95617382 -127.82909 0 1805800 -127.82923 -127.82923 -0.70572917 2.9441991 -4.4119362 -0.64945039 -127.82923 0 1805900 -127.82924 -127.82924 -0.27822876 -0.4036184 -0.10211853 -0.32894935 -127.82924 0 1806000 -127.82924 -127.82924 -0.061297283 -0.072289414 -0.1057166 -0.005885834 -127.82924 0 1806100 -127.82924 -127.82924 0.0088919197 0.0022323484 0.012028475 0.012414935 -127.82924 0 1806200 -127.82924 -127.82924 0.00014616089 6.0348151e-05 0.00017331214 0.00020482237 -127.82924 0 1806300 -127.82924 -127.82924 1.2633401e-06 -2.424486e-06 8.6437336e-06 -2.4292273e-06 -127.82924 0 1806397 -127.82924 -127.82924 2.7293548e-08 -1.1432474e-10 4.6528014e-08 3.5466953e-08 -127.82924 0 Loop time of 1.09044 on 1 procs for 722 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.827826123 -127.829238058 -127.829238058 Force two-norm initial, final = 0.55319 1.2062e-10 Force max component initial, final = 0.503236 9.56893e-11 Final line search alpha, max atom move = 1 9.56893e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87722 | 0.87722 | 0.87722 | 0.0 | 80.45 Neigh | 0.064975 | 0.064975 | 0.064975 | 0.0 | 5.96 Comm | 0.040299 | 0.040299 | 0.040299 | 0.0 | 3.70 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.06 Other | | 0.1071 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51818 ave 51818 max 51818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51818 Ave neighs/atom = 446.707 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 : 1806397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806397 -127.80456 -127.80456 61.32284 -39.005577 51.906055 171.06804 -127.80456 0 1806400 -127.80462 -127.80462 44.318604 26.47539 15.640503 90.83992 -127.80462 0 1806500 -127.80525 -127.80525 -1.8687799 -0.10024974 -3.6109832 -1.8951067 -127.80525 0 1806600 -127.80526 -127.80526 0.11594582 0.1514509 0.12645859 0.069927979 -127.80526 0 1806700 -127.80526 -127.80526 -0.0128437 0.063679996 -0.089561929 -0.012649166 -127.80526 0 1806800 -127.80526 -127.80526 -0.0012488393 0.012919257 -0.0068991161 -0.009766659 -127.80526 0 1806900 -127.80526 -127.80526 -8.9580833e-05 -0.0013883324 0.0015648839 -0.000445294 -127.80526 0 1807000 -127.80526 -127.80526 -3.444226e-05 -3.5515483e-05 -3.9829409e-05 -2.7981887e-05 -127.80526 0 1807100 -127.80526 -127.80526 -6.1648289e-08 -7.4942695e-08 1.0844541e-08 -1.2084671e-07 -127.80526 0 1807200 -127.80526 -127.80526 6.0207831e-10 2.4677974e-08 -8.5029573e-09 -1.4368782e-08 -127.80526 0 1807223 -127.80526 -127.80526 -5.0466114e-10 -1.6278581e-09 -8.8311342e-10 9.9698807e-10 -127.80526 0 Loop time of 1.17097 on 1 procs for 826 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 = -127.804556503 -127.80525541 -127.80525541 Force two-norm initial, final = 0.385779 6.9122e-12 Force max component initial, final = 0.351829 3.34854e-12 Final line search alpha, max atom move = 1 3.34854e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95768 | 0.95768 | 0.95768 | 0.0 | 81.79 Neigh | 0.057233 | 0.057233 | 0.057233 | 0.0 | 4.89 Comm | 0.042605 | 0.042605 | 0.042605 | 0.0 | 3.64 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.07 Other | | 0.1125 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 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 : 1807223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807223 -127.79198 -127.79198 33.110629 -21.096343 27.328874 93.099356 -127.79198 0 1807300 -127.79218 -127.79218 -0.41037266 -0.55437582 -0.49244597 -0.18429619 -127.79218 0 1807400 -127.79219 -127.79219 -0.17013048 1.1756269 -1.24657 -0.43944828 -127.79219 0 1807500 -127.79219 -127.79219 0.24111289 1.2020365 -0.23211419 -0.24658359 -127.79219 0 1807600 -127.79219 -127.79219 -0.25438783 -0.25997689 -0.27626871 -0.22691788 -127.79219 0 1807700 -127.79219 -127.79219 -0.0051238522 -0.0035901045 -0.00591042 -0.0058710319 -127.79219 0 1807800 -127.79219 -127.79219 7.7691246e-05 0.00039894635 -9.2368761e-05 -7.3503845e-05 -127.79219 0 1807900 -127.79219 -127.79219 -2.5585953e-06 -1.8330158e-05 9.6869629e-07 9.685676e-06 -127.79219 0 1808000 -127.79219 -127.79219 2.366118e-08 1.5646672e-08 8.8719348e-08 -3.338248e-08 -127.79219 0 1808100 -127.79219 -127.79219 -2.1027719e-10 -1.8480504e-10 4.2966161e-09 -4.7426426e-09 -127.79219 0 1808199 -127.79219 -127.79219 3.3950366e-10 2.6143677e-09 4.5731088e-10 -2.0531676e-09 -127.79219 0 Loop time of 1.3479 on 1 procs for 976 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.791977468 -127.792187301 -127.792187301 Force two-norm initial, final = 0.209388 9.44052e-12 Force max component initial, final = 0.1915 5.37811e-12 Final line search alpha, max atom move = 1 5.37811e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1291 | 1.1291 | 1.1291 | 0.0 | 83.77 Neigh | 0.038316 | 0.038316 | 0.038316 | 0.0 | 2.84 Comm | 0.047144 | 0.047144 | 0.047144 | 0.0 | 3.50 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.07 Other | | 0.1322 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1808199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808199 -127.79032 -127.79032 7.5207742 -2.0305361 8.0288561 16.564003 -127.79032 0 1808200 -127.79032 -127.79032 -3.5668456 -6.2659198 -2.6450633 -1.7895538 -127.79032 0 1808300 -127.79033 -127.79033 -0.11325473 0.23508583 -0.34922919 -0.22562084 -127.79033 0 1808400 -127.79033 -127.79033 -0.048730773 -0.071663681 -0.014773399 -0.059755237 -127.79033 0 1808500 -127.79033 -127.79033 -0.00066951892 0.00044195017 -0.001890573 -0.00055993396 -127.79033 0 1808600 -127.79033 -127.79033 -1.2907784e-05 -0.00035783053 0.00023677796 8.2329225e-05 -127.79033 0 1808700 -127.79033 -127.79033 1.5663944e-10 2.1800028e-09 -3.1573762e-09 1.4472917e-09 -127.79033 0 1808787 -127.79033 -127.79033 1.8870532e-09 -7.2334554e-10 2.0352074e-09 4.3492977e-09 -127.79033 0 Loop time of 0.829432 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.790323615 -127.790329269 -127.790329269 Force two-norm initial, final = 0.0387716 1.03795e-11 Force max component initial, final = 0.0340738 8.94695e-12 Final line search alpha, max atom move = 1 8.94695e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71196 | 0.71196 | 0.71196 | 0.0 | 85.84 Neigh | 0.0034542 | 0.0034542 | 0.0034542 | 0.0 | 0.42 Comm | 0.028247 | 0.028247 | 0.028247 | 0.0 | 3.41 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.07 Other | | 0.08504 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808787 -127.79963 -127.79963 -25.596637 10.032535 -19.957585 -66.864863 -127.79963 0 1808800 -127.79972 -127.79972 -4.2681574 -3.9574525 -15.687037 6.8400178 -127.79972 0 1808900 -127.79974 -127.79974 -0.19213135 -0.33897775 -0.44231895 0.20490264 -127.79974 0 1809000 -127.79974 -127.79974 0.057069899 -0.01076055 0.10643302 0.075537222 -127.79974 0 1809100 -127.79974 -127.79974 0.082651939 0.13447079 0.30591095 -0.19242592 -127.79974 0 1809200 -127.79974 -127.79974 0.0022674271 0.0014548489 0.0032266204 0.002120812 -127.79974 0 1809300 -127.79974 -127.79974 -0.00036278212 -0.00044300946 -0.0005123797 -0.0001329572 -127.79974 0 1809400 -127.79974 -127.79974 8.6159927e-08 6.762435e-07 1.618682e-06 -2.0364458e-06 -127.79974 0 1809500 -127.79974 -127.79974 -1.8339823e-08 -3.9968158e-08 6.4888743e-09 -2.1540184e-08 -127.79974 0 1809506 -127.79974 -127.79974 -4.520793e-09 -2.7162943e-09 -1.5937545e-09 -9.2523303e-09 -127.79974 0 Loop time of 1.05678 on 1 procs for 719 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.79963244 -127.799736932 -127.799736932 Force two-norm initial, final = 0.148411 4.17245e-11 Force max component initial, final = 0.13755 1.90333e-11 Final line search alpha, max atom move = 1 1.90333e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8678 | 0.8678 | 0.8678 | 0.0 | 82.12 Neigh | 0.046951 | 0.046951 | 0.046951 | 0.0 | 4.44 Comm | 0.037174 | 0.037174 | 0.037174 | 0.0 | 3.52 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.06 Other | | 0.104 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 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 : 1809506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809506 -127.81975 -127.81975 -48.841573 32.5601 -41.004735 -138.08008 -127.81975 0 1809600 -127.82022 -127.82022 6.7147913 4.7333189 4.6955528 10.715502 -127.82022 0 1809700 -127.82023 -127.82023 -0.03251937 0.62716796 -0.4437573 -0.28096877 -127.82023 0 1809800 -127.82023 -127.82023 0.049378859 0.1797733 -0.35808093 0.3264442 -127.82023 0 1809900 -127.82023 -127.82023 0.10183707 0.0065029028 0.092906959 0.20610136 -127.82023 0 1810000 -127.82023 -127.82023 -0.023317228 0.0034838346 -0.030638589 -0.04279693 -127.82023 0 1810100 -127.82023 -127.82023 -0.0052422352 0.003131044 -0.0035659165 -0.015291833 -127.82023 0 1810200 -127.82023 -127.82023 -0.01071561 0.0065542882 -0.027810025 -0.010891094 -127.82023 0 1810300 -127.82023 -127.82023 -3.4900091e-06 -2.3135782e-06 -2.5836704e-06 -5.5727787e-06 -127.82023 0 1810400 -127.82023 -127.82023 -7.8024959e-08 -9.3453553e-08 -4.1972657e-08 -9.8648668e-08 -127.82023 0 1810406 -127.82023 -127.82023 -1.8645175e-07 -1.0939652e-06 -9.5532027e-08 6.3014201e-07 -127.82023 0 Loop time of 1.33853 on 1 procs for 900 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 = -127.819747036 -127.820226743 -127.820226743 Force two-norm initial, final = 0.311245 2.60889e-09 Force max component initial, final = 0.284032 2.24997e-09 Final line search alpha, max atom move = 1 2.24997e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 82.01 Neigh | 0.058082 | 0.058082 | 0.058082 | 0.0 | 4.34 Comm | 0.048406 | 0.048406 | 0.048406 | 0.0 | 3.62 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.1333 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 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 : 1810406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810406 -127.85008 -127.85008 -73.200228 48.307752 -63.018485 -204.88995 -127.85008 0 1810500 -127.85114 -127.85114 -0.29148126 3.6376193 -1.8545976 -2.6574655 -127.85114 0 1810600 -127.85116 -127.85116 0.33634489 0.77362532 -0.55134298 0.78675233 -127.85116 0 1810700 -127.85116 -127.85116 -0.080581578 -0.069800599 -0.15411036 -0.017833774 -127.85116 0 1810800 -127.85116 -127.85116 0.033846369 0.26442619 -0.039075285 -0.1238118 -127.85116 0 1810900 -127.85116 -127.85116 0.00034124888 0.00029904579 0.0015540423 -0.00082934149 -127.85116 0 1810952 -127.85116 -127.85116 6.2514287e-05 6.2911703e-05 8.7760769e-05 3.6870391e-05 -127.85116 0 Loop time of 0.827045 on 1 procs for 546 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.85007902 -127.851161406 -127.851161406 Force two-norm initial, final = 0.463169 2.81409e-07 Force max component initial, final = 0.421413 1.80478e-07 Final line search alpha, max atom move = 1 1.80478e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63128 | 0.63128 | 0.63128 | 0.0 | 76.33 Neigh | 0.089564 | 0.089564 | 0.089564 | 0.0 | 10.83 Comm | 0.031492 | 0.031492 | 0.031492 | 0.0 | 3.81 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.06 Other | | 0.07412 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 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 : 1810952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810952 -127.88939 -127.88939 -96.081515 60.989878 -85.445094 -263.78933 -127.88939 0 1811000 -127.89111 -127.89111 9.8814445 16.626909 2.8649907 10.152434 -127.89111 0 1811100 -127.8912 -127.8912 2.3876292 1.1896612 3.197564 2.7756622 -127.8912 0 1811200 -127.8912 -127.8912 0.14342626 -0.083041662 0.26100416 0.25231628 -127.8912 0 1811300 -127.8912 -127.8912 -0.10731332 -0.22142087 -0.13984631 0.039327221 -127.8912 0 1811400 -127.8912 -127.8912 0.001580976 0.0029746353 -0.0020653937 0.0038336863 -127.8912 0 1811500 -127.8912 -127.8912 -7.1891099e-05 -0.00020619122 -2.4876562e-05 1.5394485e-05 -127.8912 0 1811600 -127.8912 -127.8912 7.238397e-06 1.0885042e-05 5.113924e-05 -4.0309091e-05 -127.8912 0 1811673 -127.8912 -127.8912 2.2009038e-08 7.5089424e-07 -7.3311874e-07 4.8251609e-08 -127.8912 0 Loop time of 1.11841 on 1 procs for 721 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 = -127.889390687 -127.891202769 -127.891202769 Force two-norm initial, final = 0.598126 2.51572e-09 Force max component initial, final = 0.542463 1.54368e-09 Final line search alpha, max atom move = 1 1.54368e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8754 | 0.8754 | 0.8754 | 0.0 | 78.27 Neigh | 0.09454 | 0.09454 | 0.09454 | 0.0 | 8.45 Comm | 0.041764 | 0.041764 | 0.041764 | 0.0 | 3.73 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.1058 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51997 ave 51997 max 51997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51997 Ave neighs/atom = 448.25 Neighbor list builds = 98 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 : 1811673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811673 -127.9354 -127.9354 -106.48983 79.987698 -104.29174 -295.16544 -127.9354 0 1811700 -127.93759 -127.93759 -7.6140693 -7.2158227 -2.8610375 -12.765348 -127.93759 0 1811800 -127.93781 -127.93781 -1.1119498 -0.84709542 -1.1771162 -1.3116376 -127.93781 0 1811900 -127.93782 -127.93782 -0.45397582 -0.08002839 -0.6609141 -0.62098496 -127.93782 0 1812000 -127.93782 -127.93782 -0.34347157 0.056377994 -0.68414032 -0.40265239 -127.93782 0 1812100 -127.93782 -127.93782 0.0002731949 0.0031055881 0.0022439036 -0.004529907 -127.93782 0 1812200 -127.93782 -127.93782 -4.4370782e-06 8.1830472e-06 1.6757934e-05 -3.8252216e-05 -127.93782 0 1812300 -127.93782 -127.93782 -8.7672719e-08 1.0655454e-06 -1.3666708e-06 3.8107204e-08 -127.93782 0 1812312 -127.93782 -127.93782 -2.1567692e-07 -1.1756376e-07 -3.1712791e-07 -2.1233909e-07 -127.93782 0 Loop time of 1.00287 on 1 procs for 639 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 = -127.935395815 -127.937819163 -127.937819163 Force two-norm initial, final = 0.680955 1.12644e-09 Force max component initial, final = 0.606847 6.5188e-10 Final line search alpha, max atom move = 1 6.5188e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78205 | 0.78205 | 0.78205 | 0.0 | 77.98 Neigh | 0.087684 | 0.087684 | 0.087684 | 0.0 | 8.74 Comm | 0.037662 | 0.037662 | 0.037662 | 0.0 | 3.76 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.06 Other | | 0.0947 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52016 ave 52016 max 52016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52016 Ave neighs/atom = 448.414 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812312 -127.98388 -127.98388 -112.45389 96.937705 -124.46787 -309.83151 -127.98388 0 1812400 -127.98648 -127.98648 3.2826955 4.1413756 6.3653471 -0.65863626 -127.98648 0 1812500 -127.98651 -127.98651 0.015312167 0.28647349 0.46046663 -0.70100362 -127.98651 0 1812600 -127.98651 -127.98651 0.33585037 0.050646607 0.4020641 0.55484039 -127.98651 0 1812700 -127.98651 -127.98651 0.088879617 0.074589961 0.16208419 0.029964702 -127.98651 0 1812800 -127.98651 -127.98651 -0.00036535078 -0.11177647 0.024800638 0.085879782 -127.98651 0 1812900 -127.98651 -127.98651 -0.10796741 -0.071292117 -0.14493152 -0.1076786 -127.98651 0 1813000 -127.98651 -127.98651 -0.010797337 0.051340445 -0.046821273 -0.036911184 -127.98651 0 1813100 -127.98651 -127.98651 -0.0015615932 -0.0026128898 -0.0082987776 0.0062268878 -127.98651 0 1813200 -127.98651 -127.98651 0.0015436907 0.00075997995 0.0017584211 0.0021126711 -127.98651 0 1813300 -127.98651 -127.98651 -2.9168512e-07 -3.4566498e-06 1.4437847e-05 -1.1856253e-05 -127.98651 0 1813400 -127.98651 -127.98651 -3.2746818e-07 2.8186992e-07 2.0316083e-07 -1.4674353e-06 -127.98651 0 1813500 -127.98651 -127.98651 2.8862908e-08 8.4885435e-08 3.8593233e-08 -3.6889943e-08 -127.98651 0 1813503 -127.98651 -127.98651 6.5168235e-09 3.8926075e-09 1.0906206e-08 4.7516575e-09 -127.98651 0 Loop time of 1.81678 on 1 procs for 1191 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 = -127.983884027 -127.986514615 -127.986514615 Force two-norm initial, final = 0.731452 3.30664e-11 Force max component initial, final = 0.636838 2.24136e-11 Final line search alpha, max atom move = 1 2.24136e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4574 | 1.4574 | 1.4574 | 0.0 | 80.22 Neigh | 0.11711 | 0.11711 | 0.11711 | 0.0 | 6.45 Comm | 0.065858 | 0.065858 | 0.065858 | 0.0 | 3.62 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.07 Other | | 0.175 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 Neighbor list builds = 119 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 : 1813503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813503 -128.02777 -128.02777 -99.073894 116.8678 -138.86002 -275.22946 -128.02777 0 1813600 -128.02984 -128.02984 -1.1995138 -1.6762164 -1.3231809 -0.59914409 -128.02984 0 1813700 -128.02988 -128.02988 -0.22127153 -0.20255451 -0.13140033 -0.32985976 -128.02988 0 1813800 -128.02988 -128.02988 0.040779007 0.34255519 -0.021356412 -0.19886175 -128.02988 0 1813900 -128.02988 -128.02988 -0.00073814501 0.0098738912 -0.0035934769 -0.0084948493 -128.02988 0 1813983 -128.02988 -128.02988 -7.2728661e-08 1.7846775e-06 -2.2875696e-06 2.8470613e-07 -128.02988 0 Loop time of 0.754377 on 1 procs for 480 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 = -128.027765787 -128.029875921 -128.029875921 Force two-norm initial, final = 0.691696 6.1028e-09 Force max component initial, final = 0.56557 4.70042e-09 Final line search alpha, max atom move = 1 4.70042e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5769 | 0.5769 | 0.5769 | 0.0 | 76.47 Neigh | 0.079937 | 0.079937 | 0.079937 | 0.0 | 10.60 Comm | 0.028048 | 0.028048 | 0.028048 | 0.0 | 3.72 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.06 Other | | 0.06893 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52078 ave 52078 max 52078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52078 Ave neighs/atom = 448.948 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 : 1813983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813983 -128.05659 -128.05659 -63.679278 133.27046 -146.02796 -178.28033 -128.05659 0 1814000 -128.05736 -128.05736 -19.649876 7.014056 -36.357525 -29.606161 -128.05736 0 1814100 -128.05752 -128.05752 0.59248499 -1.2110132 4.3143034 -1.3258352 -128.05752 0 1814200 -128.05752 -128.05752 -0.87781467 -0.69874129 -0.95342999 -0.98127273 -128.05752 0 1814300 -128.05752 -128.05752 0.19005046 0.20057967 0.25278833 0.11678337 -128.05752 0 1814400 -128.05752 -128.05752 -0.010115619 -0.016397228 -0.013307572 -0.00064205618 -128.05752 0 1814495 -128.05752 -128.05752 0.00010316071 -0.0074657204 0.0051230553 0.0026521472 -128.05752 0 Loop time of 0.755615 on 1 procs for 512 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.056594807 -128.057520174 -128.057520174 Force two-norm initial, final = 0.554454 1.94175e-05 Force max component initial, final = 0.366269 1.53322e-05 Final line search alpha, max atom move = 1 1.53322e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59775 | 0.59775 | 0.59775 | 0.0 | 79.11 Neigh | 0.060121 | 0.060121 | 0.060121 | 0.0 | 7.96 Comm | 0.027379 | 0.027379 | 0.027379 | 0.0 | 3.62 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.06 Other | | 0.06979 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 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 : 1814495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814495 -128.05814 -128.05814 0.10784874 148.07803 -140.52774 -7.2267416 -128.05814 0 1814500 -128.0582 -128.0582 1.4837256 2.1599403 4.3393241 -2.0480876 -128.0582 0 1814600 -128.0582 -128.0582 -0.0005706026 0.004864469 -0.0037779105 -0.0027983663 -128.0582 0 1814700 -128.0582 -128.0582 -0.0014083511 -0.0017760407 -0.0014009698 -0.0010480428 -128.0582 0 1814710 -128.0582 -128.0582 -0.00025497511 0.00026840975 -0.00097458224 -5.8752844e-05 -128.0582 0 Loop time of 0.300681 on 1 procs for 215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.05813658 -128.058204841 -128.058204841 Force two-norm initial, final = 0.41963 2.08947e-06 Force max component initial, final = 0.304179 2.00241e-06 Final line search alpha, max atom move = 1 2.00241e-06 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25734 | 0.25734 | 0.25734 | 0.0 | 85.59 Neigh | 0.002548 | 0.002548 | 0.002548 | 0.0 | 0.85 Comm | 0.010296 | 0.010296 | 0.010296 | 0.0 | 3.42 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.07 Other | | 0.03024 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814710 -128.02334 -128.02334 83.886693 148.90533 -122.81425 225.569 -128.02334 0 1814800 -128.02464 -128.02464 -16.885983 -14.193802 -28.267065 -8.1970824 -128.02464 0 1814900 -128.02466 -128.02466 0.40437899 0.10474973 0.65760529 0.45078195 -128.02466 0 1815000 -128.02466 -128.02466 -0.21056052 -0.3435171 -0.087274683 -0.20088978 -128.02466 0 1815100 -128.02466 -128.02466 -0.052147154 -0.11438554 -0.023362732 -0.018693188 -128.02466 0 1815200 -128.02466 -128.02466 -0.013738612 -0.032251321 0.024559794 -0.033524308 -128.02466 0 1815300 -128.02466 -128.02466 -0.023164986 -0.035520675 -0.014647174 -0.019327108 -128.02466 0 1815400 -128.02466 -128.02466 -0.0043803776 -0.011739225 -0.00081428401 -0.00058762404 -128.02466 0 1815500 -128.02466 -128.02466 -7.8527081e-05 -5.6729931e-05 -0.00012119114 -5.7660177e-05 -128.02466 0 1815600 -128.02466 -128.02466 -1.3225095e-06 -1.7811581e-06 -2.9752414e-06 7.8887109e-07 -128.02466 0 1815611 -128.02466 -128.02466 8.3901577e-08 -4.5215154e-07 4.2289949e-07 2.8095678e-07 -128.02466 0 Loop time of 1.3313 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 = -128.02333541 -128.024660146 -128.024660146 Force two-norm initial, final = 0.620719 1.97858e-09 Force max component initial, final = 0.463359 9.28817e-10 Final line search alpha, max atom move = 1 9.28817e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0694 | 1.0694 | 1.0694 | 0.0 | 80.33 Neigh | 0.084734 | 0.084734 | 0.084734 | 0.0 | 6.36 Comm | 0.048995 | 0.048995 | 0.048995 | 0.0 | 3.68 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.06 Other | | 0.1271 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52104 ave 52104 max 52104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52104 Ave neighs/atom = 449.172 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 : 1815611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815611 -127.95299 -127.95299 171.28401 134.48728 -94.467946 473.83271 -127.95299 0 1815700 -127.95827 -127.95827 19.030563 12.634532 18.820255 25.636903 -127.95827 0 1815800 -127.95832 -127.95832 0.25870244 0.40777137 0.13512151 0.23321444 -127.95832 0 1815900 -127.95832 -127.95832 0.40526483 0.28798999 0.4214089 0.50639558 -127.95832 0 1816000 -127.95832 -127.95832 -0.1067668 -0.11034642 -0.35074978 0.14079579 -127.95832 0 1816100 -127.95832 -127.95832 -0.07668892 -0.021608426 -0.043123666 -0.16533467 -127.95832 0 1816200 -127.95832 -127.95832 -0.0055002717 0.00047651955 -0.0034707644 -0.01350657 -127.95832 0 1816300 -127.95832 -127.95832 -0.015489728 -0.0055886583 -0.014681279 -0.026199248 -127.95832 0 1816400 -127.95832 -127.95832 -0.0004273523 -0.0003970644 -0.00027049413 -0.00061449837 -127.95832 0 1816500 -127.95832 -127.95832 -7.2033198e-05 1.0974823e-05 -0.00010935475 -0.00011771966 -127.95832 0 1816600 -127.95832 -127.95832 -2.5198639e-07 -3.3560515e-07 -2.2072842e-07 -1.9962559e-07 -127.95832 0 1816686 -127.95832 -127.95832 3.9377434e-09 4.2294007e-09 5.1828504e-09 2.400979e-09 -127.95832 0 Loop time of 1.57894 on 1 procs for 1075 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 = -127.952994855 -127.958317868 -127.958317868 Force two-norm initial, final = 1.0584 1.72778e-11 Force max component initial, final = 0.973503 1.06534e-11 Final line search alpha, max atom move = 1 1.06534e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.274 | 1.274 | 1.274 | 0.0 | 80.68 Neigh | 0.094737 | 0.094737 | 0.094737 | 0.0 | 6.00 Comm | 0.057776 | 0.057776 | 0.057776 | 0.0 | 3.66 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.06 Other | | 0.1513 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52021 ave 52021 max 52021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52021 Ave neighs/atom = 448.457 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 : 1816686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816686 -127.85843 -127.85843 239.82013 106.0073 -63.414655 676.86775 -127.85843 0 1816700 -127.86663 -127.86663 33.499911 76.213545 39.512004 -15.225818 -127.86663 0 1816800 -127.86856 -127.86856 -9.4733588 -22.752112 -22.181875 16.51391 -127.86856 0 1816900 -127.86859 -127.86859 0.080250119 1.0659738 -0.45284562 -0.37237779 -127.86859 0 1817000 -127.86859 -127.86859 0.14883634 0.12991875 -0.0040347646 0.32062502 -127.86859 0 1817100 -127.86859 -127.86859 0.033680482 0.4302827 -0.32798878 -0.0012524727 -127.86859 0 1817200 -127.86859 -127.86859 -0.0020390781 -0.006574083 0.0014741308 -0.0010172822 -127.86859 0 1817300 -127.86859 -127.86859 0.00024435983 -4.044983e-05 0.00062410482 0.00014942451 -127.86859 0 1817400 -127.86859 -127.86859 8.4792017e-07 -8.7706405e-05 -0.00010635986 0.00019661003 -127.86859 0 1817448 -127.86859 -127.86859 -1.3404636e-07 -5.2270691e-07 -5.2695893e-07 6.4752676e-07 -127.86859 0 Loop time of 1.1858 on 1 procs for 762 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 = -127.858427551 -127.8685867 -127.8685867 Force two-norm initial, final = 1.45482 2.90352e-09 Force max component initial, final = 1.39112 1.33067e-09 Final line search alpha, max atom move = 1 1.33067e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92322 | 0.92322 | 0.92322 | 0.0 | 77.86 Neigh | 0.10443 | 0.10443 | 0.10443 | 0.0 | 8.81 Comm | 0.044859 | 0.044859 | 0.044859 | 0.0 | 3.78 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.06 Other | | 0.1124 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 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 : 1817448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817448 -127.75432 -127.75432 277.35407 70.386309 -37.482787 799.1587 -127.75432 0 1817500 -127.76725 -127.76725 -15.590684 -35.251254 -29.018049 17.497252 -127.76725 0 1817600 -127.76774 -127.76774 2.249852 3.0648761 0.65100067 3.0336792 -127.76774 0 1817700 -127.76776 -127.76776 -0.14338782 -0.19055015 0.24681622 -0.48642953 -127.76776 0 1817800 -127.76776 -127.76776 -0.33187925 -0.36675228 -0.86313774 0.23425227 -127.76776 0 1817900 -127.76776 -127.76776 0.0088540225 0.028147339 -0.022223888 0.020638616 -127.76776 0 1818000 -127.76776 -127.76776 0.0010682689 0.00062414959 0.0010555466 0.0015251104 -127.76776 0 1818100 -127.76776 -127.76776 2.3214387e-05 2.626789e-05 -4.4267254e-05 8.7642525e-05 -127.76776 0 1818200 -127.76776 -127.76776 1.0053575e-08 -3.5344526e-08 5.9699661e-08 5.8055908e-09 -127.76776 0 1818250 -127.76776 -127.76776 -2.4657946e-09 -3.7200422e-09 3.0435644e-10 -3.9816981e-09 -127.76776 0 Loop time of 1.30259 on 1 procs for 802 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 = -127.754324726 -127.767759979 -127.767759979 Force two-norm initial, final = 1.69843 1.64218e-11 Force max component initial, final = 1.64324 8.18644e-12 Final line search alpha, max atom move = 1 8.18644e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96608 | 0.96608 | 0.96608 | 0.0 | 74.17 Neigh | 0.16838 | 0.16838 | 0.16838 | 0.0 | 12.93 Comm | 0.050048 | 0.050048 | 0.050048 | 0.0 | 3.84 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.06 Other | | 0.1171 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51970 ave 51970 max 51970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51970 Ave neighs/atom = 448.017 Neighbor list builds = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818250 -127.65171 -127.65171 282.11081 30.781594 -19.057649 834.60849 -127.65171 0 1818300 -127.66541 -127.66541 2.9894528 1.8726342 -0.43109335 7.5268175 -127.66541 0 1818400 -127.66593 -127.66593 -9.2958104 7.6437255 -25.361804 -10.169353 -127.66593 0 1818500 -127.66597 -127.66597 -0.38694162 -4.4892132 1.6832222 1.6451661 -127.66597 0 1818600 -127.66597 -127.66597 -0.23754323 -0.20700694 -0.21613706 -0.28948568 -127.66597 0 1818700 -127.66597 -127.66597 -0.087401739 -0.1535362 0.019192656 -0.12786167 -127.66597 0 1818800 -127.66597 -127.66597 -0.0022707235 0.03247513 -0.030966884 -0.0083204175 -127.66597 0 1818900 -127.66597 -127.66597 0.007830259 -0.0042665545 0.039843077 -0.012085745 -127.66597 0 1819000 -127.66597 -127.66597 0.0055883288 0.013403591 0.0048387627 -0.0014773672 -127.66597 0 1819100 -127.66597 -127.66597 9.4027955e-06 9.1216623e-06 1.2330044e-05 6.7566804e-06 -127.66597 0 1819200 -127.66597 -127.66597 1.3829233e-06 1.1157586e-06 1.7136794e-06 1.3193319e-06 -127.66597 0 1819267 -127.66597 -127.66597 -4.5158461e-09 -1.9012185e-09 -2.1991748e-09 -9.4471449e-09 -127.66597 0 Loop time of 1.5783 on 1 procs for 1017 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 = -127.651710495 -127.665969812 -127.665969812 Force two-norm initial, final = 1.76671 2.15869e-11 Force max component initial, final = 1.71711 1.9435e-11 Final line search alpha, max atom move = 1 1.9435e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2144 | 1.2144 | 1.2144 | 0.0 | 76.94 Neigh | 0.15887 | 0.15887 | 0.15887 | 0.0 | 10.07 Comm | 0.058559 | 0.058559 | 0.058559 | 0.0 | 3.71 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.06 Other | | 0.1453 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 Neighbor list builds = 151 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 : 1819267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819267 -127.55676 -127.55676 269.38777 2.617717 -6.5974378 812.14303 -127.55676 0 1819300 -127.56921 -127.56921 21.533407 -49.43235 -14.476913 128.50949 -127.56921 0 1819400 -127.56996 -127.56996 -6.8055905 3.0793598 -16.165753 -7.3303784 -127.56996 0 1819500 -127.56999 -127.56999 0.6422251 0.51904672 -0.094891883 1.5025205 -127.56999 0 1819600 -127.56999 -127.56999 0.17763353 -0.12331247 0.10511378 0.5510993 -127.56999 0 1819700 -127.56999 -127.56999 -0.057128358 -0.082507923 -0.052924391 -0.035952759 -127.56999 0 1819800 -127.56999 -127.56999 0.00080188411 0.001129176 0.00036832087 0.00090815546 -127.56999 0 1819834 -127.56999 -127.56999 2.2563244e-05 2.366247e-05 1.4746214e-05 2.9281046e-05 -127.56999 0 Loop time of 0.899447 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.556755593 -127.569992558 -127.569992558 Force two-norm initial, final = 1.71706 8.38823e-08 Force max component initial, final = 1.6719 6.02757e-08 Final line search alpha, max atom move = 1 6.02757e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6736 | 0.6736 | 0.6736 | 0.0 | 74.89 Neigh | 0.11024 | 0.11024 | 0.11024 | 0.0 | 12.26 Comm | 0.033967 | 0.033967 | 0.033967 | 0.0 | 3.78 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.06 Other | | 0.08092 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51751 ave 51751 max 51751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51751 Ave neighs/atom = 446.129 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 : 1819834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819834 -127.47209 -127.47209 244.69654 -14.252849 -1.8166964 750.15916 -127.47209 0 1819900 -127.48307 -127.48307 4.9919384 3.6607238 7.1597727 4.1553187 -127.48307 0 1820000 -127.48329 -127.48329 -0.45968519 -2.0581047 0.20701188 0.47203719 -127.48329 0 1820100 -127.48329 -127.48329 -0.58867225 -1.0198962 -0.49239054 -0.25372997 -127.48329 0 1820200 -127.48329 -127.48329 0.16979648 -0.23014874 -0.018245509 0.75778369 -127.48329 0 1820300 -127.48329 -127.48329 0.0095761916 -0.034674488 0.038655316 0.024747747 -127.48329 0 1820400 -127.48329 -127.48329 0.010224638 0.016229955 0.014105178 0.000338782 -127.48329 0 1820500 -127.48329 -127.48329 3.0378617e-06 5.5956479e-05 2.7968907e-07 -4.7122583e-05 -127.48329 0 1820600 -127.48329 -127.48329 -1.1895968e-06 -1.1829354e-06 -7.9430918e-07 -1.5915459e-06 -127.48329 0 1820605 -127.48329 -127.48329 1.2279139e-08 1.7198255e-07 1.3992017e-07 -2.750653e-07 -127.48329 0 Loop time of 1.25062 on 1 procs for 771 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.472088315 -127.483290695 -127.483290695 Force two-norm initial, final = 1.58592 1.528e-09 Force max component initial, final = 1.54523 5.66581e-10 Final line search alpha, max atom move = 1 5.66581e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93606 | 0.93606 | 0.93606 | 0.0 | 74.85 Neigh | 0.15237 | 0.15237 | 0.15237 | 0.0 | 12.18 Comm | 0.047427 | 0.047427 | 0.047427 | 0.0 | 3.79 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.06 Other | | 0.1138 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51737 ave 51737 max 51737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51737 Ave neighs/atom = 446.009 Neighbor list builds = 151 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820605 -127.39851 -127.39851 218.75278 -21.73823 3.0831807 674.9134 -127.39851 0 1820700 -127.40744 -127.40744 -4.7383025 -16.200856 -2.742498 4.7284467 -127.40744 0 1820800 -127.40747 -127.40747 1.6123456 1.3873103 0.57731087 2.8724158 -127.40747 0 1820900 -127.40748 -127.40748 -1.0322647 -0.92565499 -1.7048643 -0.46627472 -127.40748 0 1821000 -127.40748 -127.40748 0.043167268 -0.047321652 0.12107468 0.055748773 -127.40748 0 1821100 -127.40748 -127.40748 0.0064131098 0.043052293 -0.0095458691 -0.014267095 -127.40748 0 1821200 -127.40748 -127.40748 0.0035174834 0.015567215 9.1090882e-05 -0.0051058555 -127.40748 0 1821300 -127.40748 -127.40748 0.0022828273 0.0042296241 -0.00099305122 0.0036119091 -127.40748 0 1821400 -127.40748 -127.40748 -3.5482019e-08 -6.3664995e-08 1.0505462e-08 -5.3286523e-08 -127.40748 0 1821478 -127.40748 -127.40748 -1.578407e-08 7.4820784e-09 -2.9335369e-08 -2.5498919e-08 -127.40748 0 Loop time of 1.30232 on 1 procs for 873 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 = -127.398512271 -127.407477338 -127.407477338 Force two-norm initial, final = 1.42645 8.27961e-11 Force max component initial, final = 1.39103 6.04902e-11 Final line search alpha, max atom move = 1 6.04902e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 78.58 Neigh | 0.096939 | 0.096939 | 0.096939 | 0.0 | 7.44 Comm | 0.0471 | 0.0471 | 0.0471 | 0.0 | 3.62 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.07 Other | | 0.1338 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51687 ave 51687 max 51687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51687 Ave neighs/atom = 445.578 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 : 1821478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821478 -127.33618 -127.33618 183.46884 -30.793086 4.1635413 577.03607 -127.33618 0 1821500 -127.34213 -127.34213 -73.388833 -61.088864 -84.037372 -75.040263 -127.34213 0 1821600 -127.34285 -127.34285 -0.68584927 0.25236723 0.10028373 -2.4101988 -127.34285 0 1821700 -127.34285 -127.34285 0.10707263 -0.027383151 0.77852589 -0.42992486 -127.34285 0 1821800 -127.34285 -127.34285 0.079679708 0.24156395 -0.35287866 0.35035383 -127.34285 0 1821900 -127.34285 -127.34285 0.43257408 0.73718258 0.28326863 0.27727103 -127.34285 0 1822000 -127.34285 -127.34285 0.068684205 0.033567367 0.17597415 -0.0034889067 -127.34285 0 1822100 -127.34285 -127.34285 0.0071665521 0.010298986 -0.0026371242 0.013837794 -127.34285 0 1822200 -127.34285 -127.34285 0.00049598797 -0.0078526889 0.0097167467 -0.00037609391 -127.34285 0 1822300 -127.34285 -127.34285 3.056778e-07 2.3838404e-06 3.2362216e-06 -4.7030286e-06 -127.34285 0 1822400 -127.34285 -127.34285 4.7645204e-09 3.0369357e-08 -1.368607e-08 -2.3897256e-09 -127.34285 0 1822402 -127.34285 -127.34285 1.771201e-08 1.023596e-08 1.8755736e-08 2.4144336e-08 -127.34285 0 Loop time of 1.35441 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.336179075 -127.342852814 -127.342852814 Force two-norm initial, final = 1.22105 6.98561e-11 Force max component initial, final = 1.18993 4.97887e-11 Final line search alpha, max atom move = 1 4.97887e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0863 | 1.0863 | 1.0863 | 0.0 | 80.21 Neigh | 0.088583 | 0.088583 | 0.088583 | 0.0 | 6.54 Comm | 0.049226 | 0.049226 | 0.049226 | 0.0 | 3.63 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.07 Other | | 0.1291 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51619 ave 51619 max 51619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51619 Ave neighs/atom = 444.991 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 : 1822402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822402 -127.28438 -127.28438 150.26242 -34.170835 2.4125723 482.54552 -127.28438 0 1822500 -127.28908 -127.28908 17.852675 6.6875231 10.422848 36.447653 -127.28908 0 1822600 -127.2891 -127.2891 0.38880621 -0.032850971 -0.12692528 1.3261949 -127.2891 0 1822700 -127.28911 -127.28911 0.31733322 0.56688483 0.025166229 0.35994859 -127.28911 0 1822800 -127.28911 -127.28911 0.063291324 0.32741615 0.3341166 -0.47165878 -127.28911 0 1822900 -127.28911 -127.28911 0.026384272 0.071533264 0.014592547 -0.0069729957 -127.28911 0 1823000 -127.28911 -127.28911 0.017643486 0.024515104 0.017139405 0.01127595 -127.28911 0 1823100 -127.28911 -127.28911 0.0088907337 0.027181348 -0.0026207925 0.0021116458 -127.28911 0 1823200 -127.28911 -127.28911 -0.0044678505 -0.00095345134 -0.007073803 -0.0053762972 -127.28911 0 1823300 -127.28911 -127.28911 0.00011748806 9.3507187e-05 0.00012063462 0.00013832238 -127.28911 0 1823400 -127.28911 -127.28911 -1.2297942e-05 -7.3598284e-06 1.0809218e-06 -3.0614921e-05 -127.28911 0 1823500 -127.28911 -127.28911 1.1996092e-06 -3.3343303e-06 -1.8170918e-06 8.7502499e-06 -127.28911 0 1823553 -127.28911 -127.28911 -1.3581814e-08 -1.4435075e-08 -1.2188915e-08 -1.4121452e-08 -127.28911 0 Loop time of 1.93087 on 1 procs for 1151 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 = -127.284383807 -127.289106214 -127.289106214 Force two-norm initial, final = 1.02215 5.67907e-11 Force max component initial, final = 0.995536 2.97939e-11 Final line search alpha, max atom move = 1 2.97939e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5834 | 1.5834 | 1.5834 | 0.0 | 82.01 Neigh | 0.099902 | 0.099902 | 0.099902 | 0.0 | 5.17 Comm | 0.06406 | 0.06406 | 0.06406 | 0.0 | 3.32 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.06 Other | | 0.1821 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51603 ave 51603 max 51603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51603 Ave neighs/atom = 444.853 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 : 1823553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823553 -127.24266 -127.24266 122.79344 -28.58586 4.9313107 392.03488 -127.24266 0 1823600 -127.2456 -127.2456 -0.097978103 0.38140765 3.8149317 -4.4902737 -127.2456 0 1823700 -127.2458 -127.2458 -0.12293196 -0.12259904 -0.24800384 0.0018070102 -127.2458 0 1823800 -127.2458 -127.2458 -0.34878826 -0.05517296 -0.59371895 -0.39747286 -127.2458 0 1823900 -127.2458 -127.2458 -0.082652292 -0.10239015 -0.24667846 0.10111173 -127.2458 0 1824000 -127.2458 -127.2458 -0.016245603 -0.070715962 0.054483271 -0.032504118 -127.2458 0 1824100 -127.2458 -127.2458 -0.076947594 -0.048643733 -0.21778439 0.035585339 -127.2458 0 1824200 -127.2458 -127.2458 0.010214312 0.032571583 -0.00074737772 -0.0011812702 -127.2458 0 1824300 -127.2458 -127.2458 0.0042318095 0.0019227493 -0.019456447 0.030229126 -127.2458 0 1824400 -127.2458 -127.2458 4.5669091e-05 5.1254561e-06 0.00013054297 1.3388419e-06 -127.2458 0 1824500 -127.2458 -127.2458 3.6724555e-07 -1.1239975e-05 8.8835621e-06 3.4581492e-06 -127.2458 0 1824600 -127.2458 -127.2458 3.8486841e-07 2.188707e-06 1.3015881e-06 -2.3356899e-06 -127.2458 0 1824700 -127.2458 -127.2458 -5.459421e-09 -1.5374455e-08 -8.6590619e-09 7.6552535e-09 -127.2458 0 1824800 -127.2458 -127.2458 1.4433888e-09 7.6193222e-09 -4.3507395e-10 -2.8540819e-09 -127.2458 0 1824808 -127.2458 -127.2458 1.2148633e-10 -6.6465793e-11 1.1617469e-09 -7.3082211e-10 -127.2458 0 Loop time of 2.13523 on 1 procs for 1255 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 = -127.242655203 -127.245800573 -127.245800573 Force two-norm initial, final = 0.83047 3.54242e-12 Force max component initial, final = 0.809122 2.39844e-12 Final line search alpha, max atom move = 1 2.39844e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7639 | 1.7639 | 1.7639 | 0.0 | 82.61 Neigh | 0.085577 | 0.085577 | 0.085577 | 0.0 | 4.01 Comm | 0.095255 | 0.095255 | 0.095255 | 0.0 | 4.46 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.06 Other | | 0.1889 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51595 ave 51595 max 51595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51595 Ave neighs/atom = 444.784 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 : 1824808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824808 -127.21051 -127.21051 91.262988 -28.692079 2.9878409 299.4932 -127.21051 0 1824900 -127.21238 -127.21238 -2.7799536 -4.2420728 -2.974732 -1.123056 -127.21238 0 1825000 -127.21239 -127.21239 1.7877038 1.7953511 1.1649402 2.4028202 -127.21239 0 1825100 -127.21239 -127.21239 0.48875292 -0.38958511 0.99873169 0.85711218 -127.21239 0 1825200 -127.21239 -127.21239 -0.043806501 -0.14461409 -0.059378332 0.072572917 -127.21239 0 1825300 -127.21239 -127.21239 0.021199857 0.070960742 0.022965155 -0.030326325 -127.21239 0 1825400 -127.21239 -127.21239 0.0055979064 0.0058030674 0.003990328 0.0070003239 -127.21239 0 1825500 -127.21239 -127.21239 0.00022935211 -0.0049296409 -8.1496864e-05 0.0056991941 -127.21239 0 1825600 -127.21239 -127.21239 1.1694419e-06 -1.1780302e-05 -4.4318245e-06 1.9720452e-05 -127.21239 0 1825620 -127.21239 -127.21239 3.0434627e-07 2.1078445e-06 -4.673672e-07 -7.2743844e-07 -127.21239 0 Loop time of 1.47721 on 1 procs for 812 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 = -127.21050735 -127.21239105 -127.21239105 Force two-norm initial, final = 0.635796 4.75587e-09 Force max component initial, final = 0.618329 4.35305e-09 Final line search alpha, max atom move = 1 4.35305e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 79.74 Neigh | 0.10246 | 0.10246 | 0.10246 | 0.0 | 6.94 Comm | 0.053297 | 0.053297 | 0.053297 | 0.0 | 3.61 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.06 Other | | 0.1426 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51528 ave 51528 max 51528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51528 Ave neighs/atom = 444.207 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 : 1825620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825620 -127.18748 -127.18748 66.217138 -19.087922 2.1610115 215.57832 -127.18748 0 1825700 -127.18845 -127.18845 -9.6115022 -16.08354 -6.4417598 -6.3092066 -127.18845 0 1825800 -127.18847 -127.18847 0.38431584 0.75465436 0.38690363 0.011389539 -127.18847 0 1825900 -127.18847 -127.18847 -0.015728833 -0.06082001 -0.09681851 0.11045202 -127.18847 0 1826000 -127.18847 -127.18847 0.021630177 0.28321785 -0.11421798 -0.10410934 -127.18847 0 1826100 -127.18847 -127.18847 0.00082764191 0.0052812643 -0.0014209776 -0.001377361 -127.18847 0 1826200 -127.18847 -127.18847 0.00011435062 -0.00012357587 0.0001407948 0.00032583292 -127.18847 0 1826300 -127.18847 -127.18847 9.9933235e-06 3.9751627e-05 -5.7685998e-07 -9.1947959e-06 -127.18847 0 1826400 -127.18847 -127.18847 7.2912002e-09 1.058961e-08 6.8041015e-09 4.479889e-09 -127.18847 0 1826401 -127.18847 -127.18847 -7.9374671e-10 -1.0565991e-09 -1.3215917e-09 -3.0493128e-12 -127.18847 0 Loop time of 1.20518 on 1 procs for 781 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 = -127.187480338 -127.188466714 -127.188466714 Force two-norm initial, final = 0.457235 9.63673e-12 Force max component initial, final = 0.445194 2.7297e-12 Final line search alpha, max atom move = 1 2.7297e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94864 | 0.94864 | 0.94864 | 0.0 | 78.71 Neigh | 0.084252 | 0.084252 | 0.084252 | 0.0 | 6.99 Comm | 0.044516 | 0.044516 | 0.044516 | 0.0 | 3.69 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.06 Other | | 0.1269 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51464 ave 51464 max 51464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51464 Ave neighs/atom = 443.655 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 : 1826401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826401 -127.17326 -127.17326 40.450048 -12.144906 0.51967683 132.97537 -127.17326 0 1826500 -127.17364 -127.17364 1.0435717 0.84653217 2.0357603 0.24842253 -127.17364 0 1826600 -127.17364 -127.17364 -0.45819444 0.30136289 -1.3221552 -0.353791 -127.17364 0 1826700 -127.17364 -127.17364 -0.45549338 -1.0686757 -0.80160724 0.50380275 -127.17364 0 1826800 -127.17364 -127.17364 0.010301307 0.020934986 0.022061153 -0.012092217 -127.17364 0 1826900 -127.17364 -127.17364 0.03726232 0.059085132 0.05583857 -0.0031367411 -127.17364 0 1827000 -127.17364 -127.17364 0.0018239694 0.003084705 0.00036186004 0.0020253432 -127.17364 0 1827100 -127.17364 -127.17364 0.00089913202 0.0025754523 0.00041004051 -0.00028809678 -127.17364 0 1827200 -127.17364 -127.17364 6.2203602e-08 2.6212354e-06 -4.877594e-06 2.4429694e-06 -127.17364 0 1827298 -127.17364 -127.17364 -1.5982041e-09 -2.5945617e-09 -1.1117853e-09 -1.0882654e-09 -127.17364 0 Loop time of 1.30552 on 1 procs for 897 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.173264195 -127.173643019 -127.173643019 Force two-norm initial, final = 0.282059 8.2777e-12 Force max component initial, final = 0.274661 5.35976e-12 Final line search alpha, max atom move = 1 5.35976e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0787 | 1.0787 | 1.0787 | 0.0 | 82.62 Neigh | 0.049275 | 0.049275 | 0.049275 | 0.0 | 3.77 Comm | 0.046273 | 0.046273 | 0.046273 | 0.0 | 3.54 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.06 Other | | 0.1303 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51480 ave 51480 max 51480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51480 Ave neighs/atom = 443.793 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 : 1827298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827298 -127.16766 -127.16766 15.718 -3.8658228 -0.21753355 51.237355 -127.16766 0 1827300 -127.16766 -127.16766 0.20846165 3.6006002 3.3947137 -6.369929 -127.16766 0 1827400 -127.16772 -127.16772 0.080275989 0.17399923 0.026430638 0.040398094 -127.16772 0 1827500 -127.16772 -127.16772 0.018846284 -0.014667707 0.13575168 -0.064545115 -127.16772 0 1827600 -127.16772 -127.16772 -0.00055842438 -0.0012409105 0.00040169565 -0.00083605832 -127.16772 0 1827700 -127.16772 -127.16772 8.3901345e-07 -4.2857458e-05 -7.3324233e-05 0.00011869873 -127.16772 0 1827800 -127.16772 -127.16772 -5.4928289e-08 -9.4858812e-08 -4.3101736e-08 -2.6824317e-08 -127.16772 0 1827889 -127.16772 -127.16772 -3.4339399e-09 1.129701e-09 -1.0602824e-09 -1.0371238e-08 -127.16772 0 Loop time of 0.859974 on 1 procs for 591 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 = -127.16766065 -127.167720339 -127.167720339 Force two-norm initial, final = 0.108686 2.19672e-11 Force max component initial, final = 0.105844 2.14244e-11 Final line search alpha, max atom move = 1 2.14244e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71259 | 0.71259 | 0.71259 | 0.0 | 82.86 Neigh | 0.034432 | 0.034432 | 0.034432 | 0.0 | 4.00 Comm | 0.029878 | 0.029878 | 0.029878 | 0.0 | 3.47 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.06 Other | | 0.08239 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51467 ave 51467 max 51467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51467 Ave neighs/atom = 443.681 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 : 1827889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827889 -127.1706 -127.1706 -5.7155783 5.053565 -0.057970415 -22.14233 -127.1706 0 1827900 -127.17061 -127.17061 -0.45519069 -0.22844627 0.044144013 -1.1812698 -127.17061 0 1828000 -127.17061 -127.17061 0.04562063 0.067513179 0.15741993 -0.088071222 -127.17061 0 1828100 -127.17061 -127.17061 0.0032688818 0.013356362 0.0027273518 -0.0062770688 -127.17061 0 1828200 -127.17061 -127.17061 0.00012180293 -0.00827191 0.003715918 0.0049214008 -127.17061 0 1828297 -127.17061 -127.17061 6.3332499e-07 4.2677051e-07 1.4513712e-06 2.1833211e-08 -127.17061 0 Loop time of 0.855645 on 1 procs for 408 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 = -127.170602072 -127.170614719 -127.170614719 Force two-norm initial, final = 0.048166 1.23881e-07 Force max component initial, final = 0.0457427 2.35646e-08 Final line search alpha, max atom move = 1 2.35646e-08 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7045 | 0.7045 | 0.7045 | 0.0 | 82.34 Neigh | 0.015305 | 0.015305 | 0.015305 | 0.0 | 1.79 Comm | 0.048774 | 0.048774 | 0.048774 | 0.0 | 5.70 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.06 Other | | 0.08647 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 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 : 1828297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828297 -127.18209 -127.18209 -31.058446 7.6940484 -0.046877364 -100.82251 -127.18209 0 1828300 -127.18211 -127.18211 7.4460832 -30.772337 -16.038821 69.149408 -127.18211 0 1828400 -127.18231 -127.18231 1.822143 1.1471401 2.3632561 1.9560327 -127.18231 0 1828500 -127.18232 -127.18232 0.068628081 0.023277254 0.42795845 -0.24535147 -127.18232 0 1828600 -127.18232 -127.18232 0.23046141 0.36539378 -0.27035035 0.59634079 -127.18232 0 1828700 -127.18232 -127.18232 -0.0017957529 0.0095088829 -0.0045325979 -0.010363544 -127.18232 0 1828757 -127.18232 -127.18232 -0.0010047106 -0.00088505614 -0.0019837744 -0.00014530111 -127.18232 0 Loop time of 0.809278 on 1 procs for 460 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.18208681 -127.182316311 -127.182316311 Force two-norm initial, final = 0.213596 7.31276e-06 Force max component initial, final = 0.20828 4.09774e-06 Final line search alpha, max atom move = 1 4.09774e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62832 | 0.62832 | 0.62832 | 0.0 | 77.64 Neigh | 0.066824 | 0.066824 | 0.066824 | 0.0 | 8.26 Comm | 0.030131 | 0.030131 | 0.030131 | 0.0 | 3.72 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.07 Other | | 0.08329 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 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 : 1828757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828757 -127.20227 -127.20227 -54.063831 15.089253 -2.2509298 -175.02982 -127.20227 0 1828800 -127.20294 -127.20294 0.34206646 -1.0150723 -0.72982592 2.7710976 -127.20294 0 1828900 -127.20298 -127.20298 0.91345615 3.010331 -1.5265342 1.2565717 -127.20298 0 1829000 -127.20298 -127.20298 0.018455315 0.47624148 -0.84376643 0.4228909 -127.20298 0 1829100 -127.20298 -127.20298 0.063760888 0.070160581 -0.11869352 0.2398156 -127.20298 0 1829200 -127.20298 -127.20298 -0.06487727 -0.089030197 -0.0094225414 -0.096179071 -127.20298 0 1829300 -127.20298 -127.20298 -0.04749956 -0.083372974 0.003736504 -0.062862209 -127.20298 0 1829400 -127.20298 -127.20298 -0.01918604 -0.027283155 -0.017167639 -0.013107324 -127.20298 0 1829500 -127.20298 -127.20298 0.005496236 0.023118515 -0.004028974 -0.0026008331 -127.20298 0 1829567 -127.20298 -127.20298 -0.00024200167 -0.00032497261 -0.00014423724 -0.00025679515 -127.20298 0 Loop time of 1.49262 on 1 procs for 810 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 = -127.202271342 -127.202977392 -127.202977392 Force two-norm initial, final = 0.371132 1.20686e-06 Force max component initial, final = 0.361544 6.7115e-07 Final line search alpha, max atom move = 1 6.7115e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 79.81 Neigh | 0.092898 | 0.092898 | 0.092898 | 0.0 | 6.22 Comm | 0.053846 | 0.053846 | 0.053846 | 0.0 | 3.61 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.07 Other | | 0.1534 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51499 ave 51499 max 51499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51499 Ave neighs/atom = 443.957 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 : 1829567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829567 -127.23148 -127.23148 -76.986663 20.555517 -3.4453041 -248.0702 -127.23148 0 1829600 -127.23279 -127.23279 -28.578939 -50.879701 -35.926029 1.0689128 -127.23279 0 1829700 -127.23293 -127.23293 -0.27884809 0.37320328 -0.99355437 -0.21619317 -127.23293 0 1829800 -127.23293 -127.23293 0.43103276 0.67522223 0.55770635 0.060169693 -127.23293 0 1829900 -127.23293 -127.23293 -0.16679786 -0.060323254 -0.24230889 -0.19776144 -127.23293 0 1830000 -127.23293 -127.23293 0.00031411909 0.00049262928 0.00037530407 7.4423931e-05 -127.23293 0 1830100 -127.23293 -127.23293 1.6684721e-06 3.8189381e-06 9.0458225e-07 2.8189604e-07 -127.23293 0 1830200 -127.23293 -127.23293 4.4762438e-11 -3.4164942e-10 -1.3156917e-10 6.0750591e-10 -127.23293 0 1830237 -127.23293 -127.23293 6.20912e-09 -2.8212095e-08 2.7787206e-09 4.4060735e-08 -127.23293 0 Loop time of 1.35588 on 1 procs for 670 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 = -127.231484364 -127.232931661 -127.232931661 Force two-norm initial, final = 0.525879 1.08798e-10 Force max component initial, final = 0.512333 9.09971e-11 Final line search alpha, max atom move = 1 9.09971e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0492 | 1.0492 | 1.0492 | 0.0 | 77.38 Neigh | 0.099058 | 0.099058 | 0.099058 | 0.0 | 7.31 Comm | 0.054609 | 0.054609 | 0.054609 | 0.0 | 4.03 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.06 Other | | 0.152 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51622 ave 51622 max 51622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51622 Ave neighs/atom = 445.017 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 : 1830237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830237 -127.27019 -127.27019 -98.493962 25.359791 -2.9508244 -317.89085 -127.27019 0 1830300 -127.27253 -127.27253 12.75548 37.618418 7.8366993 -7.1886775 -127.27253 0 1830400 -127.27263 -127.27263 0.20571133 0.7218494 -0.34571828 0.24100286 -127.27263 0 1830500 -127.27264 -127.27264 -1.0775689 -1.8562245 -0.12577452 -1.2507075 -127.27264 0 1830600 -127.27264 -127.27264 -0.24988503 -0.22631779 -0.21387358 -0.30946372 -127.27264 0 1830700 -127.27264 -127.27264 0.078754227 0.11456109 0.11690995 0.0047916332 -127.27264 0 1830800 -127.27264 -127.27264 -9.1304461e-05 -4.6807971e-05 -5.8159417e-05 -0.000168946 -127.27264 0 1830858 -127.27264 -127.27264 -6.9572887e-06 -7.2184157e-06 -6.644618e-06 -7.0088325e-06 -127.27264 0 Loop time of 1.27828 on 1 procs for 621 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 = -127.270187976 -127.272636306 -127.272636306 Force two-norm initial, final = 0.673889 2.50702e-08 Force max component initial, final = 0.656378 1.48996e-08 Final line search alpha, max atom move = 1 1.48996e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.954 | 0.954 | 0.954 | 0.0 | 74.63 Neigh | 0.126 | 0.126 | 0.126 | 0.0 | 9.86 Comm | 0.05916 | 0.05916 | 0.05916 | 0.0 | 4.63 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0042329 | 0.0042329 | 0.0042329 | 0.0 | 0.33 Other | | 0.1347 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51614 ave 51614 max 51614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51614 Ave neighs/atom = 444.948 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 : 1830858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830858 -127.31883 -127.31883 -123.55526 25.039286 -4.7716908 -390.93337 -127.31883 0 1830900 -127.32236 -127.32236 17.366044 67.50546 -2.0666248 -13.340703 -127.32236 0 1831000 -127.32256 -127.32256 -0.62651221 1.8740884 -0.52555143 -3.2280736 -127.32256 0 1831100 -127.32258 -127.32258 0.10248416 1.0130795 0.43452969 -1.1401567 -127.32258 0 1831200 -127.32258 -127.32258 -0.0072203552 -0.057855097 0.091598673 -0.055404642 -127.32258 0 1831300 -127.32258 -127.32258 0.0051229738 -0.0011663053 0.017900575 -0.0013653484 -127.32258 0 1831400 -127.32258 -127.32258 -2.367936e-05 -0.00051583178 -0.00060939765 0.0010541913 -127.32258 0 1831500 -127.32258 -127.32258 -0.007662476 0.0075888442 -0.0067337791 -0.023842493 -127.32258 0 1831600 -127.32258 -127.32258 5.5949302e-06 2.3066408e-05 2.9032861e-05 -3.5314479e-05 -127.32258 0 1831700 -127.32258 -127.32258 -1.5952669e-07 -2.4564221e-07 -6.476408e-08 -1.6817376e-07 -127.32258 0 1831727 -127.32258 -127.32258 5.7355043e-09 5.123042e-08 -8.6803528e-08 5.2779621e-08 -127.32258 0 Loop time of 1.79279 on 1 procs for 869 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 = -127.318825321 -127.322576978 -127.322576978 Force two-norm initial, final = 0.82766 2.6573e-10 Force max component initial, final = 0.806952 1.79117e-10 Final line search alpha, max atom move = 1 1.79117e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3646 | 1.3646 | 1.3646 | 0.0 | 76.12 Neigh | 0.15047 | 0.15047 | 0.15047 | 0.0 | 8.39 Comm | 0.094123 | 0.094123 | 0.094123 | 0.0 | 5.25 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.06 Other | | 0.1824 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51652 ave 51652 max 51652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51652 Ave neighs/atom = 445.276 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 : 1831727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831727 -127.37792 -127.37792 -147.11273 25.073839 -6.0713882 -460.34065 -127.37792 0 1831800 -127.38312 -127.38312 0.47786392 -9.8680465 11.72829 -0.42665202 -127.38312 0 1831900 -127.38323 -127.38323 0.54759568 1.0463069 -0.10694702 0.7034272 -127.38323 0 1832000 -127.38323 -127.38323 -0.070379529 0.47160371 -0.21029939 -0.47244291 -127.38323 0 1832100 -127.38323 -127.38323 -0.058924926 -0.082473113 -0.074677081 -0.019624585 -127.38323 0 1832200 -127.38323 -127.38323 0.00053649334 -0.002349433 0.0020838238 0.0018750892 -127.38323 0 1832279 -127.38323 -127.38323 -2.5644922e-05 0.00012813338 -0.00032124764 0.00011617949 -127.38323 0 Loop time of 1.2216 on 1 procs for 552 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 = -127.377919771 -127.383234208 -127.383234208 Force two-norm initial, final = 0.974087 7.57881e-07 Force max component initial, final = 0.949865 6.62601e-07 Final line search alpha, max atom move = 1 6.62601e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87699 | 0.87699 | 0.87699 | 0.0 | 71.79 Neigh | 0.17061 | 0.17061 | 0.17061 | 0.0 | 13.97 Comm | 0.041879 | 0.041879 | 0.041879 | 0.0 | 3.43 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.05 Other | | 0.1314 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 Neighbor list builds = 134 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 : 1832279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832279 -127.44786 -127.44786 -168.77693 21.734692 -3.1010578 -524.96443 -127.44786 0 1832300 -127.45402 -127.45402 54.217311 -99.076223 166.41129 95.316863 -127.45402 0 1832400 -127.45491 -127.45491 -1.7137402 -2.4040275 -3.0031422 0.26594927 -127.45491 0 1832500 -127.45494 -127.45494 -1.0209019 -1.8210168 -0.12745029 -1.1142387 -127.45494 0 1832600 -127.45495 -127.45495 0.19705023 0.98089181 -0.79679394 0.40705281 -127.45495 0 1832700 -127.45495 -127.45495 0.03366482 0.19155072 0.10740365 -0.19795991 -127.45495 0 1832800 -127.45495 -127.45495 0.13123417 -0.25358275 0.23185437 0.41543087 -127.45495 0 1832900 -127.45495 -127.45495 0.059521346 0.064493364 0.083691674 0.030379 -127.45495 0 1833000 -127.45495 -127.45495 -0.096128319 -0.14522207 0.010880409 -0.1540433 -127.45495 0 1833100 -127.45495 -127.45495 -0.0042717963 -0.0068849233 -0.0079581725 0.002027707 -127.45495 0 1833200 -127.45495 -127.45495 -0.059845318 -0.087963751 -0.050982218 -0.040589984 -127.45495 0 1833300 -127.45495 -127.45495 -0.0049718416 -0.024932432 -0.0065216957 0.016538603 -127.45495 0 1833400 -127.45495 -127.45495 0.00020306517 -0.002556995 0.0023811433 0.00078504719 -127.45495 0 1833500 -127.45495 -127.45495 6.8064136e-09 8.778955e-09 6.2995388e-08 -5.1355102e-08 -127.45495 0 1833575 -127.45495 -127.45495 -2.5707315e-08 -1.6658309e-08 -3.832549e-08 -2.2138146e-08 -127.45495 0 Loop time of 2.68331 on 1 procs for 1296 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 = -127.447861688 -127.45494689 -127.45494689 Force two-norm initial, final = 1.11024 9.8217e-11 Force max component initial, final = 1.08273 7.90105e-11 Final line search alpha, max atom move = 1 7.90105e-11 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0647 | 2.0647 | 2.0647 | 0.0 | 76.95 Neigh | 0.20686 | 0.20686 | 0.20686 | 0.0 | 7.71 Comm | 0.10381 | 0.10381 | 0.10381 | 0.0 | 3.87 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.01 Modify | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.06 Other | | 0.306 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51738 ave 51738 max 51738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51738 Ave neighs/atom = 446.017 Neighbor list builds = 148 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 : 1833575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833575 -127.52872 -127.52872 -191.70845 13.681732 -0.078434955 -588.72864 -127.52872 0 1833600 -127.53677 -127.53677 -14.782167 -58.907418 27.365239 -12.804324 -127.53677 0 1833700 -127.53769 -127.53769 -0.012123127 -1.543135 0.91534657 0.59141904 -127.53769 0 1833800 -127.53774 -127.53774 -0.24945527 -0.20629121 -0.23088493 -0.31118966 -127.53774 0 1833900 -127.53774 -127.53774 -0.09720873 0.062058525 -0.11388678 -0.23979793 -127.53774 0 1834000 -127.53774 -127.53774 0.25824301 -0.12563384 0.48315382 0.41720904 -127.53774 0 1834100 -127.53774 -127.53774 0.20445274 0.3436909 -0.074658398 0.34432572 -127.53774 0 1834200 -127.53774 -127.53774 0.015081793 -0.008861724 0.023757346 0.030349756 -127.53774 0 1834300 -127.53774 -127.53774 -0.015892662 -0.035104124 0.13552667 -0.14810053 -127.53774 0 1834400 -127.53774 -127.53774 -0.0029242167 -0.0027798711 -0.0012172427 -0.0047755364 -127.53774 0 1834436 -127.53774 -127.53774 -0.0027673689 -0.015050813 0.0027430447 0.0040056619 -127.53774 0 Loop time of 1.812 on 1 procs for 861 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 = -127.528724817 -127.537737035 -127.537737035 Force two-norm initial, final = 1.24402 3.31065e-05 Force max component initial, final = 1.21363 3.10065e-05 Final line search alpha, max atom move = 1 3.10065e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 73.36 Neigh | 0.22583 | 0.22583 | 0.22583 | 0.0 | 12.46 Comm | 0.070332 | 0.070332 | 0.070332 | 0.0 | 3.88 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.05 Other | | 0.1853 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51708 ave 51708 max 51708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51708 Ave neighs/atom = 445.759 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834436 -127.61977 -127.61977 -208.65617 1.5881288 3.1929102 -630.74956 -127.61977 0 1834500 -127.63017 -127.63017 4.3882964 8.48117 -3.3638709 8.0475899 -127.63017 0 1834600 -127.6305 -127.6305 -0.44401746 -0.22676045 -0.49068748 -0.61460443 -127.6305 0 1834700 -127.6305 -127.6305 0.13965007 0.1207337 0.12770963 0.17050689 -127.6305 0 1834800 -127.6305 -127.6305 -0.003350054 0.0015839424 -0.021295285 0.009661181 -127.6305 0 1834900 -127.6305 -127.6305 0.00022557239 0.0041141445 0.01301929 -0.016456718 -127.6305 0 1835000 -127.6305 -127.6305 -0.0091048823 -0.0087122231 -0.0006883823 -0.017914042 -127.6305 0 1835020 -127.6305 -127.6305 -0.00010703571 0.0067466678 0.00103802 -0.008105795 -127.6305 0 Loop time of 1.09724 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.619765787 -127.630501262 -127.630501262 Force two-norm initial, final = 1.33321 2.42119e-05 Force max component initial, final = 1.29953 1.6701e-05 Final line search alpha, max atom move = 1 1.6701e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80984 | 0.80984 | 0.80984 | 0.0 | 73.81 Neigh | 0.135 | 0.135 | 0.135 | 0.0 | 12.30 Comm | 0.042393 | 0.042393 | 0.042393 | 0.0 | 3.86 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.06 Other | | 0.1092 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51763 ave 51763 max 51763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51763 Ave neighs/atom = 446.233 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 : 1835020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835020 -127.7186 -127.7186 -222.08324 -16.884978 11.347277 -660.71203 -127.7186 0 1835100 -127.73028 -127.73028 -36.000343 -16.945522 -37.924522 -53.130985 -127.73028 0 1835200 -127.73052 -127.73052 0.028298644 3.1860284 -1.3632109 -1.7379216 -127.73052 0 1835300 -127.73055 -127.73055 -1.3040375 -3.241812 -0.21734366 -0.45295695 -127.73055 0 1835400 -127.73055 -127.73055 0.88940592 0.94587999 0.35809853 1.3642392 -127.73055 0 1835500 -127.73055 -127.73055 -0.045956843 0.22508862 -0.77857893 0.41561978 -127.73055 0 1835600 -127.73055 -127.73055 -0.028450962 -0.21408851 -0.041766103 0.17050173 -127.73055 0 1835700 -127.73055 -127.73055 0.2253292 0.1838964 0.071514038 0.42057716 -127.73055 0 1835800 -127.73055 -127.73055 0.16719959 0.11422106 0.18757152 0.19980617 -127.73055 0 1835900 -127.73055 -127.73055 -0.0062360567 -0.010836925 -0.0059298895 -0.0019413552 -127.73055 0 1836000 -127.73055 -127.73055 7.198717e-05 6.9668096e-05 7.4489198e-05 7.1804218e-05 -127.73055 0 1836100 -127.73055 -127.73055 1.0322196e-05 1.0038726e-05 1.0218984e-05 1.0708879e-05 -127.73055 0 1836200 -127.73055 -127.73055 4.088134e-09 1.3930115e-09 1.5108986e-10 1.0720301e-08 -127.73055 0 1836241 -127.73055 -127.73055 -4.7204443e-10 -6.9974409e-10 -3.9749596e-10 -3.1889324e-10 -127.73055 0 Loop time of 2.24997 on 1 procs for 1221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.718600176 -127.730551062 -127.730551062 Force two-norm initial, final = 1.39707 2.37758e-12 Force max component initial, final = 1.36045 1.43977e-12 Final line search alpha, max atom move = 1 1.43977e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6855 | 1.6855 | 1.6855 | 0.0 | 74.91 Neigh | 0.24778 | 0.24778 | 0.24778 | 0.0 | 11.01 Comm | 0.086882 | 0.086882 | 0.086882 | 0.0 | 3.86 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.01 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.06 Other | | 0.2281 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51803 ave 51803 max 51803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51803 Ave neighs/atom = 446.578 Neighbor list builds = 216 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836241 -127.82047 -127.82047 -222.24049 -43.031181 24.658979 -648.34925 -127.82047 0 1836300 -127.83189 -127.83189 -7.7252563 -13.742175 46.571463 -56.005057 -127.83189 0 1836400 -127.83234 -127.83234 2.7753572 1.7861611 2.1526968 4.3872138 -127.83234 0 1836500 -127.83234 -127.83234 -0.037918977 -0.32059345 0.44903299 -0.24219646 -127.83234 0 1836600 -127.83235 -127.83235 0.54100529 0.59578707 0.26665315 0.76057563 -127.83235 0 1836700 -127.83235 -127.83235 0.077256231 -0.0043905106 0.16162723 0.074531974 -127.83235 0 1836800 -127.83235 -127.83235 0.019328515 0.039751142 0.047291924 -0.02905752 -127.83235 0 1836900 -127.83235 -127.83235 0.0049058677 0.0092049893 -0.00057474736 0.0060873612 -127.83235 0 1837000 -127.83235 -127.83235 -3.1971096e-05 -3.9785186e-05 -6.8433971e-05 1.2305869e-05 -127.83235 0 1837100 -127.83235 -127.83235 -1.0062703e-09 -9.0487044e-09 4.5810476e-09 1.4488459e-09 -127.83235 0 1837112 -127.83235 -127.83235 -2.1481095e-09 -3.5138256e-09 -8.6524273e-10 -2.0652602e-09 -127.83235 0 Loop time of 1.61275 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 = -127.820474417 -127.832346376 -127.832346376 Force two-norm initial, final = 1.37503 1.77314e-11 Force max component initial, final = 1.33418 7.22576e-12 Final line search alpha, max atom move = 1 7.22576e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2055 | 1.2055 | 1.2055 | 0.0 | 74.75 Neigh | 0.17953 | 0.17953 | 0.17953 | 0.0 | 11.13 Comm | 0.062889 | 0.062889 | 0.062889 | 0.0 | 3.90 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.06 Other | | 0.1636 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51819 ave 51819 max 51819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51819 Ave neighs/atom = 446.716 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837112 -127.91691 -127.91691 -209.62327 -73.567076 41.438465 -596.74121 -127.91691 0 1837200 -127.92686 -127.92686 2.1650004 -1.8376495 9.8407609 -1.50811 -127.92686 0 1837300 -127.92693 -127.92693 1.4615072 0.32548635 1.8846931 2.1743421 -127.92693 0 1837400 -127.92694 -127.92694 0.13945752 0.015404027 0.086138833 0.31682971 -127.92694 0 1837500 -127.92694 -127.92694 -0.046336092 -0.037789519 -0.032818094 -0.068400664 -127.92694 0 1837600 -127.92694 -127.92694 0.001523631 0.00052938691 0.0015542192 0.0024872869 -127.92694 0 1837700 -127.92694 -127.92694 0.00012154933 0.00039940263 0.0018972346 -0.0019319892 -127.92694 0 1837800 -127.92694 -127.92694 -3.6021712e-05 -4.3216921e-05 -4.8963817e-05 -1.5884398e-05 -127.92694 0 1837900 -127.92694 -127.92694 -3.672402e-08 -3.2031155e-08 -5.0799434e-08 -2.7341473e-08 -127.92694 0 1838000 -127.92694 -127.92694 6.1358636e-10 1.0934016e-09 -4.0377393e-10 1.1511314e-09 -127.92694 0 1838028 -127.92694 -127.92694 -8.9585714e-10 -1.4993541e-10 -6.0006177e-10 -1.9375742e-09 -127.92694 0 Loop time of 1.69515 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 = -127.916913674 -127.926938714 -127.926938714 Force two-norm initial, final = 1.27381 4.49064e-12 Force max component initial, final = 1.22726 3.98526e-12 Final line search alpha, max atom move = 1 3.98526e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.292 | 1.292 | 1.292 | 0.0 | 76.22 Neigh | 0.16075 | 0.16075 | 0.16075 | 0.0 | 9.48 Comm | 0.065163 | 0.065163 | 0.065163 | 0.0 | 3.84 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.07 Other | | 0.1758 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51827 ave 51827 max 51827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51827 Ave neighs/atom = 446.784 Neighbor list builds = 146 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 : 1838028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838028 -127.99616 -127.99616 -168.60337 -104.90348 69.639934 -470.54657 -127.99616 0 1838100 -128.00219 -128.00219 1.6939407 17.09524 17.168899 -29.182317 -128.00219 0 1838200 -128.00241 -128.00241 -3.0680539 -5.6391058 -1.4580017 -2.1070542 -128.00241 0 1838300 -128.00243 -128.00243 -4.2970461 -4.7622251 -5.2204543 -2.9084589 -128.00243 0 1838400 -128.00243 -128.00243 0.37348218 1.3127975 -0.049407481 -0.1429435 -128.00243 0 1838500 -128.00243 -128.00243 0.0020303877 0.014684421 -0.0049409396 -0.0036523188 -128.00243 0 1838600 -128.00243 -128.00243 0.0040993826 0.0060450214 0.0012911662 0.0049619602 -128.00243 0 1838700 -128.00243 -128.00243 0.0011713764 -0.0017611353 0.0020959414 0.0031793232 -128.00243 0 1838800 -128.00243 -128.00243 2.2570279e-07 8.8308602e-08 2.1526894e-07 3.7353082e-07 -128.00243 0 1838837 -128.00243 -128.00243 1.2985782e-09 5.424273e-09 5.4156395e-09 -6.9441779e-09 -128.00243 0 Loop time of 1.57517 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.996161646 -128.002431461 -128.002431461 Force two-norm initial, final = 1.02888 3.87456e-11 Force max component initial, final = 0.967228 1.42755e-11 Final line search alpha, max atom move = 1 1.42755e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 73.09 Neigh | 0.20449 | 0.20449 | 0.20449 | 0.0 | 12.98 Comm | 0.061488 | 0.061488 | 0.061488 | 0.0 | 3.90 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.06 Other | | 0.1566 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 Neighbor list builds = 176 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838837 -128.04553 -128.04553 -109.00243 -136.24971 101.90203 -292.65961 -128.04553 0 1838900 -128.04778 -128.04778 2.326523 1.4383779 0.10025597 5.440935 -128.04778 0 1839000 -128.04784 -128.04784 0.86168451 1.1702288 0.44661915 0.96820562 -128.04784 0 1839100 -128.04785 -128.04785 0.76506037 0.31807957 1.4389591 0.53814242 -128.04785 0 1839200 -128.04785 -128.04785 -0.0050774952 0.0036910055 -0.066393605 0.047470113 -128.04785 0 1839300 -128.04785 -128.04785 5.917511e-05 0.00014704074 -0.0013500762 0.0013805608 -128.04785 0 1839330 -128.04785 -128.04785 0.00052659456 0.0010416725 -0.00014835064 0.00068646186 -128.04785 0 Loop time of 0.915922 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.045527234 -128.047845583 -128.047845583 Force two-norm initial, final = 0.710661 2.82793e-06 Force max component initial, final = 0.601336 2.1401e-06 Final line search alpha, max atom move = 1 2.1401e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68827 | 0.68827 | 0.68827 | 0.0 | 75.14 Neigh | 0.099541 | 0.099541 | 0.099541 | 0.0 | 10.87 Comm | 0.034857 | 0.034857 | 0.034857 | 0.0 | 3.81 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.06 Other | | 0.09255 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1839330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839330 -128.05847 -128.05847 -25.010512 -147.74334 137.41678 -64.704978 -128.05847 0 1839400 -128.05865 -128.05865 -1.9422318 -2.5750743 -1.5380605 -1.7135605 -128.05865 0 1839500 -128.05865 -128.05865 0.71515985 -0.31552591 -0.046096754 2.5071022 -128.05865 0 1839600 -128.05865 -128.05865 -0.036908822 -0.11627725 0.0020900588 0.0034607271 -128.05865 0 1839700 -128.05865 -128.05865 -0.026165069 -0.029601173 -0.041984083 -0.0069099496 -128.05865 0 1839800 -128.05865 -128.05865 0.0026773147 -0.017675145 0.016392934 0.0093141544 -128.05865 0 1839900 -128.05865 -128.05865 -0.0094753398 0.030302211 -0.017302497 -0.041425733 -128.05865 0 1840000 -128.05865 -128.05865 0.015058017 0.016509575 0.014680084 0.013984391 -128.05865 0 1840010 -128.05865 -128.05865 0.00075704565 -0.0023769722 -0.0086914703 0.01333958 -128.05865 0 Loop time of 1.16 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 = -128.058473965 -128.058653399 -128.058653399 Force two-norm initial, final = 0.436615 3.42977e-05 Force max component initial, final = 0.3035 2.7403e-05 Final line search alpha, max atom move = 1 2.7403e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9414 | 0.9414 | 0.9414 | 0.0 | 81.16 Neigh | 0.050754 | 0.050754 | 0.050754 | 0.0 | 4.38 Comm | 0.041901 | 0.041901 | 0.041901 | 0.0 | 3.61 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.07 Other | | 0.125 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1840010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840010 -128.03883 -128.03883 47.869092 -145.93425 154.8925 134.64902 -128.03883 0 1840100 -128.03935 -128.03935 4.7988753 -5.0904925 5.0242816 14.462837 -128.03935 0 1840200 -128.03935 -128.03935 0.02987502 0.024549456 0.006904061 0.058171543 -128.03935 0 1840300 -128.03935 -128.03935 0.0098366032 0.011459299 0.016297559 0.0017529517 -128.03935 0 1840304 -128.03935 -128.03935 -0.012408752 -0.0025675887 -0.016000531 -0.018658137 -128.03935 0 Loop time of 0.544913 on 1 procs for 294 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.038830001 -128.039354036 -128.039354036 Force two-norm initial, final = 0.521788 6.70177e-05 Force max component initial, final = 0.318169 3.83248e-05 Final line search alpha, max atom move = 1 3.83248e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40747 | 0.40747 | 0.40747 | 0.0 | 74.78 Neigh | 0.062426 | 0.062426 | 0.062426 | 0.0 | 11.46 Comm | 0.020745 | 0.020745 | 0.020745 | 0.0 | 3.81 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.06 Other | | 0.05383 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840304 -128.07335 -128.07335 -87.280092 -17.306638 -14.924574 -229.60907 -128.07335 0 1840400 -128.07472 -128.07472 -0.40815697 -9.5377202 7.5433901 0.76985916 -128.07472 0 1840500 -128.07474 -128.07474 -0.6120845 -0.99166763 -0.40979071 -0.43479515 -128.07474 0 1840600 -128.07474 -128.07474 -0.28330086 0.25601005 -0.21278502 -0.89312761 -128.07474 0 1840700 -128.07474 -128.07474 -0.027433885 -0.38194575 0.16548401 0.13416009 -128.07474 0 1840800 -128.07474 -128.07474 0.066912313 0.033187845 0.087161543 0.080387551 -128.07474 0 1840900 -128.07474 -128.07474 0.014374377 -0.00020318013 -0.022406296 0.065732608 -128.07474 0 1840980 -128.07474 -128.07474 0.001288947 0.0019746514 -0.0041844062 0.0060765957 -128.07474 0 Loop time of 1.28163 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.073346097 -128.074741565 -128.074741565 Force two-norm initial, final = 0.48767 3.22682e-05 Force max component initial, final = 0.471691 1.24839e-05 Final line search alpha, max atom move = 1 1.24839e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96596 | 0.96596 | 0.96596 | 0.0 | 75.37 Neigh | 0.13668 | 0.13668 | 0.13668 | 0.0 | 10.66 Comm | 0.048492 | 0.048492 | 0.048492 | 0.0 | 3.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.07 Other | | 0.1295 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840980 -128.03965 -128.03965 87.669612 -143.0142 172.59151 233.43152 -128.03965 0 1841000 -128.04088 -128.04088 16.369392 25.784158 12.727192 10.596825 -128.04088 0 1841100 -128.04104 -128.04104 -0.46280276 1.215945 -3.8994317 1.2950785 -128.04104 0 1841200 -128.04105 -128.04105 -0.26762778 -0.40814653 0.23162881 -0.62636562 -128.04105 0 1841300 -128.04105 -128.04105 0.065126479 0.018361579 0.3056753 -0.12865744 -128.04105 0 1841400 -128.04105 -128.04105 -0.014582879 0.035524594 -0.092042041 0.012768812 -128.04105 0 1841500 -128.04105 -128.04105 0.020243682 0.018975851 -0.0089531418 0.050708337 -128.04105 0 1841600 -128.04105 -128.04105 0.0012315835 3.9089119e-06 0.0046461386 -0.00095529685 -128.04105 0 1841700 -128.04105 -128.04105 8.1383749e-05 -0.00034990153 0.00063692171 -4.2868928e-05 -128.04105 0 1841800 -128.04105 -128.04105 0.00017413771 0.00052263491 1.6219301e-05 -1.6441095e-05 -128.04105 0 1841900 -128.04105 -128.04105 0.00031092726 0.00026126252 0.0003360993 0.00033541994 -128.04105 0 1842000 -128.04105 -128.04105 0.00025658551 0.00036478783 0.00046009493 -5.5126235e-05 -128.04105 0 1842100 -128.04105 -128.04105 -2.2302754e-06 -2.236778e-06 -2.179861e-06 -2.2741873e-06 -128.04105 0 1842114 -128.04105 -128.04105 -6.130338e-09 -6.6990511e-09 -7.075504e-09 -4.6164588e-09 -128.04105 0 Loop time of 1.95449 on 1 procs for 1134 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.03964984 -128.041047526 -128.041047526 Force two-norm initial, final = 0.675115 2.8641e-11 Force max component initial, final = 0.479456 1.45324e-11 Final line search alpha, max atom move = 1 1.45324e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5986 | 1.5986 | 1.5986 | 0.0 | 81.79 Neigh | 0.071305 | 0.071305 | 0.071305 | 0.0 | 3.65 Comm | 0.070367 | 0.070367 | 0.070367 | 0.0 | 3.60 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.02 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.06 Other | | 0.2127 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 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 : 1842114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842114 -127.99414 -127.99414 115.55529 -121.96948 157.6208 311.01456 -127.99414 0 1842200 -127.99646 -127.99646 4.5362733 -4.5358556 5.5329144 12.611761 -127.99646 0 1842300 -127.99651 -127.99651 0.18908794 0.35640186 -0.048056554 0.2589185 -127.99651 0 1842400 -127.99651 -127.99651 0.28164008 0.23701136 0.48501894 0.12288994 -127.99651 0 1842500 -127.99651 -127.99651 -0.010305867 -0.0043976389 -0.023821416 -0.0026985472 -127.99651 0 1842600 -127.99651 -127.99651 -0.0028818167 -0.066607716 0.042516621 0.015445645 -127.99651 0 1842700 -127.99651 -127.99651 0.0030625334 0.0036319605 -0.0041152668 0.0096709064 -127.99651 0 1842800 -127.99651 -127.99651 -0.014522955 -0.005390445 -0.031369963 -0.0068084585 -127.99651 0 1842900 -127.99651 -127.99651 -0.0013375545 -0.00062745006 -0.0021492227 -0.0012359906 -127.99651 0 1843000 -127.99651 -127.99651 -3.7466074e-06 1.8407141e-06 -3.5870229e-05 2.2789693e-05 -127.99651 0 1843100 -127.99651 -127.99651 4.8286605e-06 1.006456e-06 2.0516743e-06 1.1427851e-05 -127.99651 0 1843200 -127.99651 -127.99651 9.7619182e-08 -1.5255992e-07 3.0606334e-07 1.3935412e-07 -127.99651 0 1843296 -127.99651 -127.99651 -1.658935e-08 -2.8602428e-08 -1.8403356e-08 -2.7622653e-09 -127.99651 0 Loop time of 2.12642 on 1 procs for 1182 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.994141561 -127.996513581 -127.996513581 Force two-norm initial, final = 0.775022 7.03011e-11 Force max component initial, final = 0.638918 5.87831e-11 Final line search alpha, max atom move = 1 5.87831e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.698 | 1.698 | 1.698 | 0.0 | 79.85 Neigh | 0.11828 | 0.11828 | 0.11828 | 0.0 | 5.56 Comm | 0.078451 | 0.078451 | 0.078451 | 0.0 | 3.69 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.06 Other | | 0.2301 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1843296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843296 -127.94779 -127.94779 121.2062 -101.99499 138.8114 326.80219 -127.94779 0 1843300 -127.94817 -127.94817 -176.19787 -308.74384 -263.02875 43.178989 -127.94817 0 1843400 -127.95031 -127.95031 -3.1412115 0.064520734 -2.5097778 -6.9783774 -127.95031 0 1843500 -127.95033 -127.95033 -0.99639765 -0.88760238 -2.8071038 0.70551319 -127.95033 0 1843600 -127.95033 -127.95033 0.010945973 0.019467771 -0.012489083 0.025859229 -127.95033 0 1843700 -127.95033 -127.95033 -0.044023305 -0.048243296 -0.041404606 -0.042422013 -127.95033 0 1843800 -127.95033 -127.95033 -0.0038324711 -0.0014759608 -0.0011361865 -0.0088852659 -127.95033 0 1843900 -127.95033 -127.95033 -0.011454783 -0.01967102 -0.0056329244 -0.0090604055 -127.95033 0 1844000 -127.95033 -127.95033 0.057168018 0.0036373687 0.021082935 0.14678375 -127.95033 0 1844100 -127.95033 -127.95033 -0.0028854494 0.0014207139 0.0060565923 -0.016133654 -127.95033 0 1844200 -127.95033 -127.95033 0.00167993 0.0012960032 0.0033830841 0.00036070283 -127.95033 0 1844254 -127.95033 -127.95033 -3.9660707e-05 -0.00028567236 -0.00042315289 0.00058984313 -127.95033 0 Loop time of 1.7262 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.947792299 -127.950330312 -127.950330312 Force two-norm initial, final = 0.776608 2.52738e-06 Force max component initial, final = 0.671507 1.21193e-06 Final line search alpha, max atom move = 1 1.21193e-06 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3491 | 1.3491 | 1.3491 | 0.0 | 78.16 Neigh | 0.13021 | 0.13021 | 0.13021 | 0.0 | 7.54 Comm | 0.064869 | 0.064869 | 0.064869 | 0.0 | 3.76 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.06 Other | | 0.1806 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51826 ave 51826 max 51826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51826 Ave neighs/atom = 446.776 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844254 -127.90643 -127.90643 110.50208 -79.445463 115.34638 295.60531 -127.90643 0 1844300 -127.9084 -127.9084 22.349368 15.475391 39.380687 12.192025 -127.9084 0 1844400 -127.90851 -127.90851 -1.4430292 0.82344902 0.59446032 -5.7469971 -127.90851 0 1844500 -127.90851 -127.90851 -0.053814722 0.027145788 -0.068724177 -0.11986578 -127.90851 0 1844600 -127.90851 -127.90851 0.36951231 0.51518594 -0.24000576 0.83335675 -127.90851 0 1844700 -127.90851 -127.90851 0.011965691 0.0077217041 0.032335825 -0.0041604571 -127.90851 0 1844800 -127.90851 -127.90851 -0.010724958 -0.0025960883 -0.048998357 0.019419571 -127.90851 0 1844900 -127.90851 -127.90851 -0.0064448289 0.0078604493 -0.022186209 -0.0050087265 -127.90851 0 1845000 -127.90851 -127.90851 -0.0010292828 -9.7566749e-05 0.00010365958 -0.0030939411 -127.90851 0 1845100 -127.90851 -127.90851 0.00052427391 -0.00016576892 0.00067105574 0.0010675349 -127.90851 0 1845200 -127.90851 -127.90851 0.00057198296 0.00062398861 -0.00023634831 0.0013283086 -127.90851 0 1845300 -127.90851 -127.90851 6.7484256e-05 0.0011940964 -0.00043247186 -0.0005591718 -127.90851 0 1845400 -127.90851 -127.90851 -2.9731225e-06 -4.9855503e-06 4.7742999e-07 -4.4112473e-06 -127.90851 0 1845500 -127.90851 -127.90851 1.0963022e-08 1.8537367e-08 2.2337335e-08 -7.9856346e-09 -127.90851 0 1845580 -127.90851 -127.90851 1.4632465e-09 3.317369e-09 -9.9179605e-10 2.0641667e-09 -127.90851 0 Loop time of 2.32039 on 1 procs for 1326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.906432747 -127.908513481 -127.908513481 Force two-norm initial, final = 0.688463 8.35192e-12 Force max component initial, final = 0.607553 6.82038e-12 Final line search alpha, max atom move = 1 6.82038e-12 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8593 | 1.8593 | 1.8593 | 0.0 | 80.13 Neigh | 0.12435 | 0.12435 | 0.12435 | 0.0 | 5.36 Comm | 0.086074 | 0.086074 | 0.086074 | 0.0 | 3.71 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.07 Other | | 0.2488 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845580 -127.8733 -127.8733 87.425358 -60.168135 85.02285 237.42136 -127.8733 0 1845600 -127.87449 -127.87449 -5.2184867 -1.617282 -10.112275 -3.9259034 -127.87449 0 1845700 -127.87465 -127.87465 -0.38893853 1.5106898 -1.478904 -1.1986014 -127.87465 0 1845800 -127.87465 -127.87465 -0.026030425 -0.061126799 -0.016641101 -0.00032337306 -127.87465 0 1845900 -127.87465 -127.87465 -0.027299976 0.032153416 -0.068938552 -0.045114791 -127.87465 0 1846000 -127.87465 -127.87465 -0.048600394 0.084834218 -0.24485446 0.014219056 -127.87465 0 1846100 -127.87465 -127.87465 -0.012447714 0.00031916259 -0.01602666 -0.021635646 -127.87465 0 1846200 -127.87465 -127.87465 0.0028453188 0.022882163 -0.0097018472 -0.0046443593 -127.87465 0 1846300 -127.87465 -127.87465 0.00014705397 -0.0015298281 -0.0010281975 0.0029991876 -127.87465 0 1846400 -127.87465 -127.87465 2.9127507e-07 -1.1285707e-07 -1.4850307e-06 2.4717129e-06 -127.87465 0 1846500 -127.87465 -127.87465 -5.1223509e-08 -1.5644321e-08 -7.8595774e-08 -5.9430431e-08 -127.87465 0 1846600 -127.87465 -127.87465 1.8231315e-09 2.4951223e-09 6.8118575e-09 -3.8375853e-09 -127.87465 0 1846630 -127.87465 -127.87465 1.4234418e-09 2.0032196e-09 3.5644636e-09 -1.2973578e-09 -127.87465 0 Loop time of 1.83695 on 1 procs for 1050 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.87329589 -127.874653557 -127.874653557 Force two-norm initial, final = 0.546176 1.06224e-11 Force max component initial, final = 0.488081 7.32876e-12 Final line search alpha, max atom move = 1 7.32876e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4935 | 1.4935 | 1.4935 | 0.0 | 81.30 Neigh | 0.074074 | 0.074074 | 0.074074 | 0.0 | 4.03 Comm | 0.06674 | 0.06674 | 0.06674 | 0.0 | 3.63 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.07 Other | | 0.2011 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51882 ave 51882 max 51882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51882 Ave neighs/atom = 447.259 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 : 1846630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846630 -127.85001 -127.85001 61.664259 -39.279753 56.180773 168.09176 -127.85001 0 1846700 -127.85068 -127.85068 3.2548722 6.1240042 2.6204575 1.020155 -127.85068 0 1846800 -127.85069 -127.85069 0.038436275 0.10858611 -0.052647636 0.059370351 -127.85069 0 1846900 -127.85069 -127.85069 0.30370716 0.43510337 -0.06126278 0.5372809 -127.85069 0 1847000 -127.85069 -127.85069 0.032321696 0.03262927 0.036170243 0.028165575 -127.85069 0 1847100 -127.85069 -127.85069 0.00077618375 0.001485277 0.0012949922 -0.00045171792 -127.85069 0 1847200 -127.85069 -127.85069 -0.00051541548 -0.0019093684 -0.00027199505 0.00063511699 -127.85069 0 1847300 -127.85069 -127.85069 0.00010817756 7.8811418e-05 0.00013670546 0.0001090158 -127.85069 0 1847400 -127.85069 -127.85069 -1.4986806e-06 -1.0951857e-06 -1.1567413e-06 -2.244115e-06 -127.85069 0 1847500 -127.85069 -127.85069 5.9753455e-10 -1.3899242e-09 -2.7544235e-09 5.9369513e-09 -127.85069 0 1847588 -127.85069 -127.85069 -8.5850313e-10 -1.87293e-09 4.5298462e-10 -1.155564e-09 -127.85069 0 Loop time of 1.71182 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 = -127.850011927 -127.85069458 -127.85069458 Force two-norm initial, final = 0.382558 6.35406e-12 Force max component initial, final = 0.34562 3.85168e-12 Final line search alpha, max atom move = 1 3.85168e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3617 | 1.3617 | 1.3617 | 0.0 | 79.55 Neigh | 0.10454 | 0.10454 | 0.10454 | 0.0 | 6.11 Comm | 0.062759 | 0.062759 | 0.062759 | 0.0 | 3.67 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.07 Other | | 0.1815 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847588 -127.83747 -127.83747 34.977228 -21.371076 32.634121 93.66864 -127.83747 0 1847600 -127.83764 -127.83764 6.1942877 1.8228119 12.144358 4.6156934 -127.83764 0 1847700 -127.83768 -127.83768 -1.3259454 -0.83846766 -0.3706057 -2.7687629 -127.83768 0 1847800 -127.83768 -127.83768 0.18190666 0.028925013 -0.20475781 0.72155277 -127.83768 0 1847900 -127.83768 -127.83768 0.31394321 0.37614093 -0.019044024 0.58473273 -127.83768 0 1848000 -127.83768 -127.83768 0.079223945 0.058497919 0.10855307 0.070620845 -127.83768 0 1848100 -127.83768 -127.83768 0.067438016 0.038924592 0.098970811 0.064418644 -127.83768 0 1848200 -127.83768 -127.83768 0.029364792 0.023148151 0.038585387 0.026360837 -127.83768 0 1848300 -127.83768 -127.83768 0.0010616361 -0.0079475755 0.01492968 -0.0037971963 -127.83768 0 1848366 -127.83768 -127.83768 0.00011048876 8.990285e-05 0.00012575142 0.00011581202 -127.83768 0 Loop time of 1.32842 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.837471131 -127.837679478 -127.837679478 Force two-norm initial, final = 0.213588 5.57048e-07 Force max component initial, final = 0.192622 2.58614e-07 Final line search alpha, max atom move = 1 2.58614e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 81.24 Neigh | 0.056967 | 0.056967 | 0.056967 | 0.0 | 4.29 Comm | 0.048244 | 0.048244 | 0.048244 | 0.0 | 3.63 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.07 Other | | 0.1429 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 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 : 1848366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848366 -127.83597 -127.83597 4.6764967 -2.918916 4.2508325 12.697574 -127.83597 0 1848400 -127.83597 -127.83597 -0.066350172 0.0095345251 -0.17002727 -0.03855777 -127.83597 0 1848500 -127.83597 -127.83597 -0.091200926 -0.33789811 -0.056183556 0.12047889 -127.83597 0 1848600 -127.83597 -127.83597 0.01746069 0.023134922 0.027169332 0.0020778155 -127.83597 0 1848700 -127.83597 -127.83597 0.027669182 0.028364761 0.010377082 0.044265701 -127.83597 0 1848800 -127.83597 -127.83597 -0.00032240269 -0.00082479178 -0.00040765224 0.00026523594 -127.83597 0 1848900 -127.83597 -127.83597 -1.962212e-06 2.8154407e-06 -4.0206256e-06 -4.681451e-06 -127.83597 0 1848901 -127.83597 -127.83597 1.572463e-06 3.5459876e-06 -2.4860795e-05 2.6032196e-05 -127.83597 0 Loop time of 0.917584 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.83596781 -127.835972003 -127.835972003 Force two-norm initial, final = 0.0289326 7.46433e-08 Force max component initial, final = 0.0261136 5.35372e-08 Final line search alpha, max atom move = 1 5.35372e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77198 | 0.77198 | 0.77198 | 0.0 | 84.13 Neigh | 0.010149 | 0.010149 | 0.010149 | 0.0 | 1.11 Comm | 0.031953 | 0.031953 | 0.031953 | 0.0 | 3.48 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.07 Other | | 0.1027 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 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 : 1848901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848901 -127.84549 -127.84549 -26.077533 11.126939 -22.334217 -67.02532 -127.84549 0 1849000 -127.84559 -127.84559 -0.68047917 -1.8291202 -0.36492065 0.15260332 -127.84559 0 1849100 -127.8456 -127.8456 0.1806321 0.28519733 0.14299848 0.11370049 -127.8456 0 1849200 -127.8456 -127.8456 0.009863769 -0.088517194 0.097749718 0.020358783 -127.8456 0 1849300 -127.8456 -127.8456 -0.0003303229 -0.0021229816 0.0035345402 -0.0024025273 -127.8456 0 1849400 -127.8456 -127.8456 -6.1693165e-06 1.0147347e-05 8.8112324e-06 -3.7466529e-05 -127.8456 0 1849481 -127.8456 -127.8456 -1.09304e-07 9.3463191e-08 -5.0686221e-08 -3.7068898e-07 -127.8456 0 Loop time of 1.03713 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.845489008 -127.845595424 -127.845595424 Force two-norm initial, final = 0.150495 8.09122e-10 Force max component initial, final = 0.137844 7.62362e-10 Final line search alpha, max atom move = 1 7.62362e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82124 | 0.82124 | 0.82124 | 0.0 | 79.18 Neigh | 0.067999 | 0.067999 | 0.067999 | 0.0 | 6.56 Comm | 0.038133 | 0.038133 | 0.038133 | 0.0 | 3.68 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.06 Other | | 0.1089 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 1849481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849481 -127.86584 -127.86584 -49.354324 34.885147 -45.860815 -137.0873 -127.86584 0 1849500 -127.86624 -127.86624 -38.615402 1.7448417 -42.913348 -74.6777 -127.86624 0 1849600 -127.86631 -127.86631 1.9782237 1.4039068 -0.032366574 4.5631309 -127.86631 0 1849700 -127.86632 -127.86632 0.27560767 0.23657286 0.86973168 -0.27948151 -127.86632 0 1849800 -127.86632 -127.86632 0.030936034 -0.02005019 0.0064459489 0.10641234 -127.86632 0 1849900 -127.86632 -127.86632 -0.00112212 0.0037973777 -0.0069742018 -0.00018953577 -127.86632 0 1850000 -127.86632 -127.86632 -0.003392535 -0.003198384 -0.00355979 -0.0034194311 -127.86632 0 1850033 -127.86632 -127.86632 9.7268847e-05 3.8762218e-05 8.0236657e-05 0.00017280767 -127.86632 0 Loop time of 1.06021 on 1 procs for 552 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.865836633 -127.86631582 -127.86631582 Force two-norm initial, final = 0.313241 5.11487e-07 Force max component initial, final = 0.281917 3.55382e-07 Final line search alpha, max atom move = 1 3.55382e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78195 | 0.78195 | 0.78195 | 0.0 | 73.75 Neigh | 0.13209 | 0.13209 | 0.13209 | 0.0 | 12.46 Comm | 0.041064 | 0.041064 | 0.041064 | 0.0 | 3.87 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.06 Other | | 0.1043 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 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 : 1850033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850033 -127.89631 -127.89631 -74.969856 50.354609 -71.128941 -204.13524 -127.89631 0 1850100 -127.89735 -127.89735 -0.39703064 7.3654505 -3.5352262 -5.0213162 -127.89735 0 1850200 -127.89738 -127.89738 1.791568 0.69867557 3.6139146 1.0621138 -127.89738 0 1850300 -127.89738 -127.89738 0.012747194 -0.62675073 0.69157164 -0.026579329 -127.89738 0 1850400 -127.89738 -127.89738 0.20658394 0.0014018349 0.77499762 -0.15664763 -127.89738 0 1850500 -127.89738 -127.89738 0.026587225 -0.049492581 -0.03881277 0.16806703 -127.89738 0 1850600 -127.89738 -127.89738 -0.00036514853 -0.0032135248 -0.0028926793 0.0050107586 -127.89738 0 1850700 -127.89738 -127.89738 -0.0032222724 -0.006412078 -0.0058375792 0.00258284 -127.89738 0 1850740 -127.89738 -127.89738 0.0030934501 0.0019841479 -0.0031575036 0.010453706 -127.89738 0 Loop time of 1.28468 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.896310644 -127.897384911 -127.897384911 Force two-norm initial, final = 0.4674 2.29681e-05 Force max component initial, final = 0.419753 2.1496e-05 Final line search alpha, max atom move = 1 2.1496e-05 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99411 | 0.99411 | 0.99411 | 0.0 | 77.38 Neigh | 0.10884 | 0.10884 | 0.10884 | 0.0 | 8.47 Comm | 0.048398 | 0.048398 | 0.048398 | 0.0 | 3.77 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.1324 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 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 : 1850740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850740 -127.93548 -127.93548 -94.07607 67.84122 -94.241759 -255.82767 -127.93548 0 1850800 -127.93716 -127.93716 -15.3595 -21.980246 -7.4186179 -16.679635 -127.93716 0 1850900 -127.93722 -127.93722 1.0028731 4.3050119 -0.086505128 -1.2098873 -127.93722 0 1851000 -127.93722 -127.93722 -0.34252313 -0.12110215 0.59879881 -1.5052661 -127.93722 0 1851100 -127.93722 -127.93722 -0.1773159 -0.24509481 -0.16051316 -0.12633973 -127.93722 0 1851200 -127.93722 -127.93722 0.0015332127 0.016859406 0.021981045 -0.034240813 -127.93722 0 1851300 -127.93722 -127.93722 -0.011643366 -0.0074513471 -0.003933747 -0.023545003 -127.93722 0 1851400 -127.93722 -127.93722 -0.0054773636 -0.0096288021 0.0073472769 -0.014150566 -127.93722 0 1851500 -127.93722 -127.93722 -0.0058291594 -0.0065187635 -0.0060389385 -0.0049297762 -127.93722 0 1851519 -127.93722 -127.93722 -8.6342965e-05 -0.00012320887 -8.1892025e-05 -5.3927998e-05 -127.93722 0 Loop time of 1.42651 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.935481664 -127.937222869 -127.937222869 Force two-norm initial, final = 0.591582 5.13198e-07 Force max component initial, final = 0.525955 2.53228e-07 Final line search alpha, max atom move = 1 2.53228e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 77.38 Neigh | 0.12049 | 0.12049 | 0.12049 | 0.0 | 8.45 Comm | 0.053673 | 0.053673 | 0.053673 | 0.0 | 3.76 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.06 Other | | 0.1474 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52013 ave 52013 max 52013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52013 Ave neighs/atom = 448.388 Neighbor list builds = 101 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 : 1851519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851519 -127.98055 -127.98055 -107.7613 86.060003 -115.697 -293.64689 -127.98055 0 1851600 -127.98279 -127.98279 -3.3846709 -0.18772516 -17.509102 7.5428147 -127.98279 0 1851700 -127.98284 -127.98284 0.071657998 0.015918289 0.07537536 0.12368034 -127.98284 0 1851800 -127.98284 -127.98284 -0.12309905 0.11202837 0.507593 -0.98891852 -127.98284 0 1851900 -127.98284 -127.98284 0.0034839578 0.0017578806 0.0055133757 0.003180617 -127.98284 0 1852000 -127.98284 -127.98284 -2.5512269e-07 6.0759813e-06 3.5463754e-06 -1.0387725e-05 -127.98284 0 1852100 -127.98284 -127.98284 -6.8598962e-08 -2.503653e-08 -8.2174242e-08 -9.8586113e-08 -127.98284 0 1852187 -127.98284 -127.98284 1.2163907e-09 3.8216046e-09 4.2078923e-10 -5.9322167e-10 -127.98284 0 Loop time of 1.2511 on 1 procs for 668 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.980550875 -127.982836956 -127.982836956 Force two-norm initial, final = 0.687975 8.32595e-12 Force max component initial, final = 0.603578 7.85221e-12 Final line search alpha, max atom move = 1 7.85221e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95515 | 0.95515 | 0.95515 | 0.0 | 76.34 Neigh | 0.12026 | 0.12026 | 0.12026 | 0.0 | 9.61 Comm | 0.047214 | 0.047214 | 0.047214 | 0.0 | 3.77 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.06 Other | | 0.1275 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52064 ave 52064 max 52064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52064 Ave neighs/atom = 448.828 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 : 1852187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852187 -128.02678 -128.02678 -108.70261 105.3976 -136.36263 -295.14279 -128.02678 0 1852200 -128.0287 -128.0287 -23.805892 -93.170681 -1.0298124 22.782817 -128.0287 0 1852300 -128.02909 -128.02909 -1.804287 -2.0596157 -1.6894206 -1.6638248 -128.02909 0 1852400 -128.02914 -128.02914 -0.073313075 -0.069796958 0.078524512 -0.22866678 -128.02914 0 1852500 -128.02914 -128.02914 0.35340999 0.13658426 0.40107945 0.52256628 -128.02914 0 1852600 -128.02914 -128.02914 -0.14762178 -0.24577832 -0.14542394 -0.051663075 -128.02914 0 1852700 -128.02914 -128.02914 0.0092224005 0.0084850537 0.004980877 0.014201271 -128.02914 0 1852800 -128.02914 -128.02914 -0.00049546931 0.00042369629 0.00037565324 -0.0022857574 -128.02914 0 1852900 -128.02914 -128.02914 -6.4375386e-05 5.8220159e-05 -0.0002010621 -5.0284218e-05 -128.02914 0 1853000 -128.02914 -128.02914 -8.1263555e-07 -1.4907324e-05 -5.8521729e-06 1.832159e-05 -128.02914 0 1853071 -128.02914 -128.02914 -1.2131554e-09 -1.9850821e-09 8.8657056e-10 -2.5409548e-09 -128.02914 0 Loop time of 1.61909 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 = -128.026784351 -128.029138892 -128.029138892 Force two-norm initial, final = 0.717612 3.71703e-11 Force max component initial, final = 0.606505 9.59271e-12 Final line search alpha, max atom move = 1 9.59271e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 77.06 Neigh | 0.14489 | 0.14489 | 0.14489 | 0.0 | 8.95 Comm | 0.060136 | 0.060136 | 0.060136 | 0.0 | 3.71 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.06 Other | | 0.1651 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 449.155 Neighbor list builds = 122 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 : 1853071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853071 -128.06624 -128.06624 -89.061965 127.7148 -151.51749 -243.3832 -128.06624 0 1853100 -128.06774 -128.06774 -4.4629516 -13.412765 -26.481357 26.505267 -128.06774 0 1853200 -128.06792 -128.06792 -0.77993865 -3.0703937 -1.7644701 2.4950478 -128.06792 0 1853300 -128.06792 -128.06792 -0.12862139 -0.35056329 0.016725239 -0.052026128 -128.06792 0 1853400 -128.06792 -128.06792 -0.2732276 -0.50871302 -0.49040002 0.17943025 -128.06792 0 1853500 -128.06792 -128.06792 0.0006644103 0.0027869293 0.0010454575 -0.0018391559 -128.06792 0 1853600 -128.06792 -128.06792 0.00011706038 -0.00042846236 0.00047126068 0.00030838282 -128.06792 0 1853700 -128.06792 -128.06792 9.5368106e-06 5.1588818e-05 -1.9007961e-05 -3.970425e-06 -128.06792 0 1853748 -128.06792 -128.06792 1.3793081e-05 3.4541374e-05 4.083409e-06 2.7544597e-06 -128.06792 0 Loop time of 1.25654 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.066242052 -128.067922137 -128.067922137 Force two-norm initial, final = 0.656665 7.44975e-08 Force max component initial, final = 0.500022 7.09341e-08 Final line search alpha, max atom move = 1 7.09341e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98417 | 0.98417 | 0.98417 | 0.0 | 78.32 Neigh | 0.093715 | 0.093715 | 0.093715 | 0.0 | 7.46 Comm | 0.046319 | 0.046319 | 0.046319 | 0.0 | 3.69 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.06 Other | | 0.1314 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52078 ave 52078 max 52078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52078 Ave neighs/atom = 448.948 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 : 1853748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853748 -128.08774 -128.08774 -46.819184 148.64009 -158.78314 -130.3145 -128.08774 0 1853800 -128.08825 -128.08825 -1.9835189 0.51730116 -5.4356014 -1.0322565 -128.08825 0 1853900 -128.08828 -128.08828 -0.78100261 -2.5260041 1.4124226 -1.2294263 -128.08828 0 1854000 -128.08828 -128.08828 -0.36371872 0.016733875 -0.94831315 -0.15957688 -128.08828 0 1854100 -128.08828 -128.08828 -0.085611907 -0.13575547 -0.021786771 -0.09929348 -128.08828 0 1854200 -128.08828 -128.08828 0.028064482 0.060089123 -0.058629141 0.082733463 -128.08828 0 1854300 -128.08828 -128.08828 0.0044112817 0.008146772 -0.0068346464 0.01192172 -128.08828 0 1854400 -128.08828 -128.08828 0.00055625347 0.0015372861 -0.0018094988 0.0019409731 -128.08828 0 1854473 -128.08828 -128.08828 9.5767692e-05 0.0012109595 -0.0014494318 0.00052577536 -128.08828 0 Loop time of 1.29705 on 1 procs for 725 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.087742557 -128.088280504 -128.088280504 Force two-norm initial, final = 0.5251 4.48911e-06 Force max component initial, final = 0.326152 2.97761e-06 Final line search alpha, max atom move = 1 2.97761e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0288 | 1.0288 | 1.0288 | 0.0 | 79.32 Neigh | 0.083578 | 0.083578 | 0.083578 | 0.0 | 6.44 Comm | 0.047221 | 0.047221 | 0.047221 | 0.0 | 3.64 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.06 Other | | 0.1364 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 1854473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854473 -128.07915 -128.07915 22.96052 163.20494 -151.24474 56.92136 -128.07915 0 1854500 -128.0793 -128.0793 -10.651291 -8.2646323 -9.7945092 -13.894732 -128.0793 0 1854600 -128.07931 -128.07931 -0.087584793 0.023947567 -0.19396124 -0.092740703 -128.07931 0 1854700 -128.07931 -128.07931 -0.082861576 0.031886084 -0.10062045 -0.17985036 -128.07931 0 1854800 -128.07931 -128.07931 -0.066185829 -0.079278734 -0.020509373 -0.098769379 -128.07931 0 1854900 -128.07931 -128.07931 -4.6791924e-05 -4.722774e-05 -0.00010188269 8.7346598e-06 -128.07931 0 1855000 -128.07931 -128.07931 -3.4784923e-07 4.2555804e-07 -3.0991074e-06 1.6300017e-06 -128.07931 0 1855100 -128.07931 -128.07931 -1.185441e-07 -2.8560216e-07 -1.7619894e-07 1.0616879e-07 -128.07931 0 1855116 -128.07931 -128.07931 -9.1818446e-10 5.5229207e-09 2.6181952e-09 -1.0895669e-08 -128.07931 0 Loop time of 1.1283 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 = -128.079146015 -128.079305999 -128.079305999 Force two-norm initial, final = 0.472634 4.05435e-11 Force max component initial, final = 0.335202 2.23781e-11 Final line search alpha, max atom move = 1 2.23781e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92905 | 0.92905 | 0.92905 | 0.0 | 82.34 Neigh | 0.034404 | 0.034404 | 0.034404 | 0.0 | 3.05 Comm | 0.04011 | 0.04011 | 0.04011 | 0.0 | 3.55 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.07 Other | | 0.1238 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 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 : 1855116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855116 -128.0331 -128.0331 110.39094 162.57417 -130.36884 298.96749 -128.0331 0 1855200 -128.03531 -128.03531 -22.792185 -25.252853 -33.983076 -9.1406274 -128.03531 0 1855300 -128.03535 -128.03535 -0.96481151 -0.11586471 0.21364522 -2.992215 -128.03535 0 1855400 -128.03536 -128.03536 -0.27865224 0.95905864 -1.4591695 -0.33584591 -128.03536 0 1855500 -128.03536 -128.03536 -0.004077351 -0.0059190599 -0.0013868112 -0.004926182 -128.03536 0 1855600 -128.03536 -128.03536 0.00027639429 -0.0042983308 0.00081177611 0.0043157376 -128.03536 0 1855700 -128.03536 -128.03536 6.6892093e-05 -0.00017550392 0.00021022487 0.00016595533 -128.03536 0 1855800 -128.03536 -128.03536 4.0856276e-07 -2.0494253e-06 -2.2772843e-06 5.5523979e-06 -128.03536 0 1855839 -128.03536 -128.03536 4.9969365e-07 3.1812908e-06 -1.9009351e-06 2.187253e-07 -128.03536 0 Loop time of 1.33485 on 1 procs for 723 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.033095506 -128.035355828 -128.035355828 Force two-norm initial, final = 0.764178 8.1631e-09 Force max component initial, final = 0.614069 6.53472e-09 Final line search alpha, max atom move = 1 6.53472e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0354 | 1.0354 | 1.0354 | 0.0 | 77.57 Neigh | 0.10928 | 0.10928 | 0.10928 | 0.0 | 8.19 Comm | 0.050147 | 0.050147 | 0.050147 | 0.0 | 3.76 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.06 Other | | 0.139 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 449.103 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 : 1855839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855839 -127.953 -127.953 198.89078 146.48849 -98.454825 548.63866 -127.953 0 1855900 -127.95973 -127.95973 -1.0777349 4.6378501 -8.2879692 0.41691432 -127.95973 0 1856000 -127.95992 -127.95992 0.58366187 0.56103578 0.54919145 0.64075838 -127.95992 0 1856100 -127.95992 -127.95992 -1.2753567 -1.4367571 -1.3095548 -1.0797582 -127.95992 0 1856200 -127.95992 -127.95992 0.63936913 0.41242851 0.21032386 1.295355 -127.95992 0 1856300 -127.95992 -127.95992 0.039750195 0.091134543 0.025394718 0.0027213228 -127.95992 0 1856400 -127.95992 -127.95992 0.013697907 0.0071949276 0.0093812547 0.024517539 -127.95992 0 1856500 -127.95992 -127.95992 0.0031340629 0.0022385077 0.0056272553 0.0015364256 -127.95992 0 1856566 -127.95992 -127.95992 0.0016338867 0.0013560901 0.0018590108 0.0016865592 -127.95992 0 Loop time of 1.29605 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.95300227 -127.959922272 -127.959922272 Force two-norm initial, final = 1.21626 5.87394e-06 Force max component initial, final = 1.12713 3.82116e-06 Final line search alpha, max atom move = 1 3.82116e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 78.11 Neigh | 0.10112 | 0.10112 | 0.10112 | 0.0 | 7.80 Comm | 0.048363 | 0.048363 | 0.048363 | 0.0 | 3.73 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.06 Other | | 0.1333 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52053 ave 52053 max 52053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52053 Ave neighs/atom = 448.733 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 : 1856566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856566 -127.8519 -127.8519 260.72988 111.54864 -66.192628 736.83364 -127.8519 0 1856600 -127.86307 -127.86307 38.640692 31.423834 65.059394 19.438849 -127.86307 0 1856700 -127.86369 -127.86369 2.2616564 -0.44131449 -0.79537413 8.0216579 -127.86369 0 1856800 -127.86371 -127.86371 -1.0053018 -1.3881793 -0.27498562 -1.3527405 -127.86371 0 1856900 -127.86371 -127.86371 -0.47026908 -0.92181378 -1.7819852 1.2929918 -127.86371 0 1857000 -127.86371 -127.86371 -0.1524119 0.047609013 -0.63449179 0.12964706 -127.86371 0 1857100 -127.86371 -127.86371 0.12877989 0.12886472 0.11773246 0.13974248 -127.86371 0 1857200 -127.86371 -127.86371 -0.065562849 -0.10997364 -0.036902975 -0.049811936 -127.86371 0 1857300 -127.86371 -127.86371 0.00049178965 0.00062624708 0.0027699628 -0.001920841 -127.86371 0 1857400 -127.86371 -127.86371 4.7553258e-07 -8.355597e-07 2.7870251e-06 -5.2486767e-07 -127.86371 0 1857500 -127.86371 -127.86371 1.6171427e-07 5.0162915e-08 4.4536795e-07 -1.0388049e-08 -127.86371 0 1857600 -127.86371 -127.86371 1.4614021e-09 1.91165e-09 3.174073e-09 -7.0151676e-10 -127.86371 0 1857625 -127.86371 -127.86371 -1.2245145e-09 4.682361e-09 -1.0350839e-08 1.9949346e-09 -127.86371 0 Loop time of 1.90946 on 1 procs for 1059 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.851902212 -127.863707379 -127.863707379 Force two-norm initial, final = 1.58148 2.37759e-11 Force max component initial, final = 1.51434 2.12852e-11 Final line search alpha, max atom move = 1 2.12852e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4931 | 1.4931 | 1.4931 | 0.0 | 78.19 Neigh | 0.14405 | 0.14405 | 0.14405 | 0.0 | 7.54 Comm | 0.071332 | 0.071332 | 0.071332 | 0.0 | 3.74 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.07 Other | | 0.1994 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857625 -127.74431 -127.74431 289.96787 74.089007 -40.416036 836.23063 -127.74431 0 1857700 -127.75844 -127.75844 0.92588033 4.1870111 -57.181591 55.772221 -127.75844 0 1857800 -127.75889 -127.75889 -0.097702293 -0.51962103 -0.27610154 0.50261569 -127.75889 0 1857900 -127.75889 -127.75889 -0.8666515 -1.3687574 -2.5660642 1.334867 -127.75889 0 1858000 -127.75889 -127.75889 0.25821875 -0.036734603 0.19253896 0.6188519 -127.75889 0 1858100 -127.75889 -127.75889 0.031142371 0.04433986 0.046653031 0.0024342215 -127.75889 0 1858200 -127.75889 -127.75889 0.04976642 0.08473304 0.056579515 0.0079867048 -127.75889 0 1858300 -127.75889 -127.75889 0.0071987736 -0.0046545768 0.0059656267 0.020285271 -127.75889 0 1858311 -127.75889 -127.75889 -0.0039144343 -0.010088079 0.0025460364 -0.0042012597 -127.75889 0 Loop time of 1.31234 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.744308619 -127.75888867 -127.75888867 Force two-norm initial, final = 1.77737 2.39091e-05 Force max component initial, final = 1.71951 2.07583e-05 Final line search alpha, max atom move = 1 2.07583e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98456 | 0.98456 | 0.98456 | 0.0 | 75.02 Neigh | 0.14385 | 0.14385 | 0.14385 | 0.0 | 10.96 Comm | 0.050573 | 0.050573 | 0.050573 | 0.0 | 3.85 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.06 Other | | 0.1324 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51946 ave 51946 max 51946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51946 Ave neighs/atom = 447.81 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858311 -127.64009 -127.64009 289.26522 32.884468 -21.802367 856.71357 -127.64009 0 1858400 -127.65477 -127.65477 -49.691822 -29.172497 -73.122763 -46.780205 -127.65477 0 1858500 -127.65502 -127.65502 -2.2439505 -5.3550676 3.4900182 -4.8668021 -127.65502 0 1858600 -127.65503 -127.65503 0.18898907 1.2815456 -0.67534783 -0.039230606 -127.65503 0 1858700 -127.65503 -127.65503 -0.37886296 -1.5333268 -1.3164476 1.7131855 -127.65503 0 1858800 -127.65503 -127.65503 0.057340552 0.083354191 0.050430399 0.038237065 -127.65503 0 1858900 -127.65503 -127.65503 0.014484496 0.069615083 0.011400723 -0.03756232 -127.65503 0 1859000 -127.65503 -127.65503 -0.0025784231 -0.0014918921 0.00044845146 -0.0066918286 -127.65503 0 1859100 -127.65503 -127.65503 -3.6117711e-06 4.4797822e-06 -2.0336687e-05 5.0215917e-06 -127.65503 0 1859200 -127.65503 -127.65503 -3.9242907e-06 -2.396673e-06 8.8767206e-08 -9.4649664e-06 -127.65503 0 1859300 -127.65503 -127.65503 -1.6734078e-08 -2.2069105e-08 -2.0399609e-08 -7.7335188e-09 -127.65503 0 1859400 -127.65503 -127.65503 1.0513616e-08 7.8888237e-09 1.9853703e-09 2.1666654e-08 -127.65503 0 1859408 -127.65503 -127.65503 -1.7984005e-09 -7.2843138e-10 -2.3270818e-09 -2.3396882e-09 -127.65503 0 Loop time of 2.05972 on 1 procs for 1097 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.640092741 -127.655030939 -127.655030939 Force two-norm initial, final = 1.81365 8.01809e-12 Force max component initial, final = 1.76268 4.81353e-12 Final line search alpha, max atom move = 1 4.81353e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5686 | 1.5686 | 1.5686 | 0.0 | 76.16 Neigh | 0.20225 | 0.20225 | 0.20225 | 0.0 | 9.82 Comm | 0.077553 | 0.077553 | 0.077553 | 0.0 | 3.77 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.06 Other | | 0.2097 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51821 ave 51821 max 51821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51821 Ave neighs/atom = 446.733 Neighbor list builds = 168 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859408 -127.54464 -127.54464 271.82106 4.003329 -9.656168 821.11603 -127.54464 0 1859500 -127.55802 -127.55802 -5.4876963 -0.46135911 -8.5549358 -7.4467938 -127.55802 0 1859600 -127.55814 -127.55814 -0.58260708 -0.35738029 -0.93531892 -0.45512204 -127.55814 0 1859700 -127.55815 -127.55815 -0.017727766 -0.064613455 0.21716376 -0.20573361 -127.55815 0 1859800 -127.55815 -127.55815 -0.031042603 -0.064458759 -0.055189562 0.026520513 -127.55815 0 1859900 -127.55815 -127.55815 -0.041827067 -0.044912849 -0.065427351 -0.015141001 -127.55815 0 1860000 -127.55815 -127.55815 -0.071575527 -0.054236211 -0.062235121 -0.098255248 -127.55815 0 1860100 -127.55815 -127.55815 -0.011023104 -0.0099771834 0.01044682 -0.03353895 -127.55815 0 1860200 -127.55815 -127.55815 0.0057753732 0.0061946431 0.012688013 -0.0015565364 -127.55815 0 1860300 -127.55815 -127.55815 0.00038779851 0.00050833891 0.00025251689 0.00040253974 -127.55815 0 1860304 -127.55815 -127.55815 0.00013488359 0.00013848952 0.00011164899 0.00015451224 -127.55815 0 Loop time of 1.62749 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.544642336 -127.558152341 -127.558152341 Force two-norm initial, final = 1.73633 5.0401e-07 Force max component initial, final = 1.69049 3.1809e-07 Final line search alpha, max atom move = 1 3.1809e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2568 | 1.2568 | 1.2568 | 0.0 | 77.22 Neigh | 0.14193 | 0.14193 | 0.14193 | 0.0 | 8.72 Comm | 0.060565 | 0.060565 | 0.060565 | 0.0 | 3.72 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.06 Other | | 0.167 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51751 ave 51751 max 51751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51751 Ave neighs/atom = 446.129 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860304 -127.45989 -127.45989 246.62418 -12.725835 -3.2183014 755.81668 -127.45989 0 1860400 -127.47107 -127.47107 -24.596293 -0.81840882 -29.392341 -43.578129 -127.47107 0 1860500 -127.47122 -127.47122 -6.5080258 -0.82285561 -8.4897666 -10.211455 -127.47122 0 1860600 -127.47122 -127.47122 -0.1329641 0.37405353 -0.63737478 -0.13557104 -127.47122 0 1860700 -127.47122 -127.47122 0.016927092 0.35514236 -0.53723202 0.23287093 -127.47122 0 1860800 -127.47122 -127.47122 0.0032832151 -0.0090064015 -0.0014322201 0.020288267 -127.47122 0 1860900 -127.47122 -127.47122 0.0080126881 0.0022570328 -0.0028832141 0.024664246 -127.47122 0 1861000 -127.47122 -127.47122 -0.0094362699 -0.00094149827 -0.021040854 -0.0063264571 -127.47122 0 1861100 -127.47122 -127.47122 -4.1850341e-05 -0.00017416541 -0.00025499767 0.00030361206 -127.47122 0 1861200 -127.47122 -127.47122 -6.9318194e-07 -2.0479563e-06 1.4092573e-06 -1.4408468e-06 -127.47122 0 1861300 -127.47122 -127.47122 1.5531218e-09 -2.5016655e-09 -9.0098584e-10 8.0620168e-09 -127.47122 0 1861336 -127.47122 -127.47122 9.8733329e-10 -1.9711951e-09 -1.2751935e-09 6.2083884e-09 -127.47122 0 Loop time of 1.91025 on 1 procs for 1032 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.459891117 -127.471224204 -127.471224204 Force two-norm initial, final = 1.59778 2.89876e-11 Force max component initial, final = 1.557 1.27891e-11 Final line search alpha, max atom move = 1 1.27891e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4653 | 1.4653 | 1.4653 | 0.0 | 76.71 Neigh | 0.17651 | 0.17651 | 0.17651 | 0.0 | 9.24 Comm | 0.071482 | 0.071482 | 0.071482 | 0.0 | 3.74 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.06 Other | | 0.1955 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51737 ave 51737 max 51737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51737 Ave neighs/atom = 446.009 Neighbor list builds = 150 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861336 -127.38656 -127.38656 219.49122 -19.782827 0.073936611 678.18255 -127.38656 0 1861400 -127.39527 -127.39527 -4.6899687 -15.972318 4.7028373 -2.8004256 -127.39527 0 1861500 -127.39555 -127.39555 -0.023854207 -0.091041699 -0.05353257 0.073011647 -127.39555 0 1861600 -127.39555 -127.39555 -0.07089341 0.38778525 -0.067311926 -0.53315355 -127.39555 0 1861700 -127.39555 -127.39555 0.04675163 0.074130468 0.004545602 0.061578821 -127.39555 0 1861800 -127.39555 -127.39555 0.0046282194 -0.0044567521 0.0077098114 0.010631599 -127.39555 0 1861817 -127.39555 -127.39555 -0.0050226383 -0.010045471 -0.004501627 -0.00052081733 -127.39555 0 Loop time of 0.94557 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.386555024 -127.395548283 -127.395548283 Force two-norm initial, final = 1.43307 2.44301e-05 Force max component initial, final = 1.39788 2.07183e-05 Final line search alpha, max atom move = 1 2.07183e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68973 | 0.68973 | 0.68973 | 0.0 | 72.94 Neigh | 0.12507 | 0.12507 | 0.12507 | 0.0 | 13.23 Comm | 0.036554 | 0.036554 | 0.036554 | 0.0 | 3.87 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.06 Other | | 0.09349 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51667 ave 51667 max 51667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51667 Ave neighs/atom = 445.405 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 : 1861817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861817 -127.32455 -127.32455 183.13004 -30.046427 2.3961025 577.04045 -127.32455 0 1861900 -127.33108 -127.33108 27.232126 34.804428 30.134052 16.757898 -127.33108 0 1862000 -127.33121 -127.33121 -3.3813525 -5.0981443 -2.2764453 -2.7694679 -127.33121 0 1862100 -127.33121 -127.33121 -0.35049827 -0.32649477 -0.32383807 -0.40116197 -127.33121 0 1862200 -127.33121 -127.33121 -0.43784982 -0.89316358 -0.60687388 0.18648801 -127.33121 0 1862300 -127.33121 -127.33121 -0.070325841 -0.052152531 -0.0071001791 -0.15172481 -127.33121 0 1862400 -127.33121 -127.33121 -0.0086536381 -0.021878579 0.00092718527 -0.0050095206 -127.33121 0 1862500 -127.33121 -127.33121 -0.0047023988 -0.011261231 -0.010491329 0.0076453628 -127.33121 0 1862600 -127.33121 -127.33121 9.6655484e-06 2.7242563e-05 1.8898479e-05 -1.7144397e-05 -127.33121 0 1862700 -127.33121 -127.33121 -2.6437978e-09 4.1190807e-08 -3.559976e-08 -1.352244e-08 -127.33121 0 1862766 -127.33121 -127.33121 -8.6695401e-09 -2.0971473e-08 -5.5316492e-09 4.9450158e-10 -127.33121 0 Loop time of 1.74784 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.324549557 -127.331210996 -127.331210996 Force two-norm initial, final = 1.22093 4.81324e-11 Force max component initial, final = 1.19004 4.32722e-11 Final line search alpha, max atom move = 1 4.32722e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3525 | 1.3525 | 1.3525 | 0.0 | 77.38 Neigh | 0.14656 | 0.14656 | 0.14656 | 0.0 | 8.39 Comm | 0.065461 | 0.065461 | 0.065461 | 0.0 | 3.75 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.06 Other | | 0.182 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51659 ave 51659 max 51659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51659 Ave neighs/atom = 445.336 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 : 1862766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862766 -127.27309 -127.27309 150.70158 -33.088561 2.8947278 482.29857 -127.27309 0 1862800 -127.27742 -127.27742 2.0439693 -5.3077012 4.8280508 6.6115584 -127.27742 0 1862900 -127.27778 -127.27778 0.45708117 -3.1588991 2.8177073 1.7124353 -127.27778 0 1863000 -127.27779 -127.27779 0.15723287 0.038376129 0.079481684 0.35384078 -127.27779 0 1863100 -127.27779 -127.27779 -0.031414791 0.76300005 -0.95874651 0.10150209 -127.27779 0 1863200 -127.27779 -127.27779 0.0018314626 0.0010748604 0.0015436345 0.0028758927 -127.27779 0 1863282 -127.27779 -127.27779 1.7125176e-05 -0.00022577268 0.00025758775 1.9560467e-05 -127.27779 0 Loop time of 0.99952 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.273085333 -127.277790068 -127.277790068 Force two-norm initial, final = 1.02142 7.1071e-07 Force max component initial, final = 0.995111 5.3166e-07 Final line search alpha, max atom move = 1 5.3166e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72974 | 0.72974 | 0.72974 | 0.0 | 73.01 Neigh | 0.13095 | 0.13095 | 0.13095 | 0.0 | 13.10 Comm | 0.039097 | 0.039097 | 0.039097 | 0.0 | 3.91 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.06 Other | | 0.09901 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51603 ave 51603 max 51603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51603 Ave neighs/atom = 444.853 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863282 -127.23167 -127.23167 122.15188 -28.029812 3.836091 390.64935 -127.23167 0 1863300 -127.23439 -127.23439 14.562195 4.891349 24.067744 14.727491 -127.23439 0 1863400 -127.23478 -127.23478 3.5986881 1.2116217 7.3615907 2.2228519 -127.23478 0 1863500 -127.23479 -127.23479 -0.11091436 0.62515308 -0.27779954 -0.68009661 -127.23479 0 1863600 -127.23479 -127.23479 0.61141146 1.0565977 0.14171613 0.63592053 -127.23479 0 1863700 -127.23479 -127.23479 0.15832943 0.10344384 0.1512827 0.22026175 -127.23479 0 1863800 -127.23479 -127.23479 0.25717123 0.1618139 0.3624337 0.24726607 -127.23479 0 1863900 -127.23479 -127.23479 -0.011847376 0.12242052 -0.061209777 -0.096752872 -127.23479 0 1864000 -127.23479 -127.23479 0.019556746 0.019038627 0.017608232 0.02202338 -127.23479 0 1864100 -127.23479 -127.23479 -0.00097391171 -0.00041243286 -0.00047169746 -0.0020376048 -127.23479 0 1864200 -127.23479 -127.23479 1.7146522e-07 2.7558499e-06 2.6268084e-06 -4.8682626e-06 -127.23479 0 1864300 -127.23479 -127.23479 -2.6118168e-08 9.0742646e-10 -4.9964815e-08 -2.9297114e-08 -127.23479 0 1864400 -127.23479 -127.23479 1.2331847e-08 1.0825286e-08 1.3977193e-08 1.2193062e-08 -127.23479 0 1864500 -127.23479 -127.23479 -2.144528e-09 2.0233781e-09 -6.4540501e-09 -2.0029122e-09 -127.23479 0 1864523 -127.23479 -127.23479 -4.9897434e-10 -6.5074402e-10 -3.7830608e-10 -4.6787294e-10 -127.23479 0 Loop time of 2.00126 on 1 procs for 1241 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.231673893 -127.23479368 -127.23479368 Force two-norm initial, final = 0.827437 2.23504e-12 Force max component initial, final = 0.806333 1.34367e-12 Final line search alpha, max atom move = 1 1.34367e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6099 | 1.6099 | 1.6099 | 0.0 | 80.44 Neigh | 0.11029 | 0.11029 | 0.11029 | 0.0 | 5.51 Comm | 0.073375 | 0.073375 | 0.073375 | 0.0 | 3.67 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.02 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.06 Other | | 0.2061 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51579 ave 51579 max 51579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51579 Ave neighs/atom = 444.647 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 : 1864523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864523 -127.19982 -127.19982 91.130819 -26.661116 0.48406476 299.56951 -127.19982 0 1864600 -127.20163 -127.20163 1.9220699 22.817732 -17.180365 0.12884234 -127.20163 0 1864700 -127.20168 -127.20168 -0.40695276 -0.88471345 -0.014548205 -0.32159663 -127.20168 0 1864800 -127.20169 -127.20169 0.021568548 -0.12081562 0.068864901 0.11665636 -127.20169 0 1864900 -127.20169 -127.20169 0.00010377504 -0.0019097478 -0.00098596166 0.0032070346 -127.20169 0 1865000 -127.20169 -127.20169 -0.00035707201 -0.0001937317 -0.0005160723 -0.00036141203 -127.20169 0 1865100 -127.20169 -127.20169 1.0979396e-07 -1.3528525e-07 5.5668161e-07 -9.2014482e-08 -127.20169 0 1865200 -127.20169 -127.20169 1.45529e-09 1.2557048e-09 -9.0471762e-10 4.014883e-09 -127.20169 0 1865300 -127.20169 -127.20169 1.469017e-08 5.8160276e-09 2.3886108e-08 1.4368375e-08 -127.20169 0 1865329 -127.20169 -127.20169 1.4313359e-09 3.9310165e-10 2.46559e-09 1.435316e-09 -127.20169 0 Loop time of 1.38208 on 1 procs for 806 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 = -127.199817816 -127.201685886 -127.201685886 Force two-norm initial, final = 0.635406 6.3643e-12 Force max component initial, final = 0.618541 5.09204e-12 Final line search alpha, max atom move = 1 5.09204e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0834 | 1.0834 | 1.0834 | 0.0 | 78.39 Neigh | 0.096828 | 0.096828 | 0.096828 | 0.0 | 7.01 Comm | 0.059476 | 0.059476 | 0.059476 | 0.0 | 4.30 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.07 Other | | 0.1413 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51512 ave 51512 max 51512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51512 Ave neighs/atom = 444.069 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 : 1865329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865329 -127.17702 -127.17702 65.177329 -19.028593 1.9126634 212.64792 -127.17702 0 1865400 -127.17795 -127.17795 -4.2414843 1.2706863 -19.621518 5.6263787 -127.17795 0 1865500 -127.17798 -127.17798 0.47108181 0.89385679 0.30027023 0.21911841 -127.17798 0 1865600 -127.17798 -127.17798 0.12673508 0.18322707 0.015447601 0.18153057 -127.17798 0 1865700 -127.17798 -127.17798 0.0010559701 0.0073019388 0.0038895109 -0.0080235392 -127.17798 0 1865800 -127.17798 -127.17798 0.006276625 -0.015074258 0.030044014 0.0038601191 -127.17798 0 1865900 -127.17798 -127.17798 0.0001505715 0.00040497941 0.00016903117 -0.00012229608 -127.17798 0 1866000 -127.17798 -127.17798 0.00050659721 0.00029682499 0.00036643152 0.00085653512 -127.17798 0 1866100 -127.17798 -127.17798 9.8632258e-08 -1.3725204e-06 1.5356006e-06 1.3281651e-07 -127.17798 0 1866200 -127.17798 -127.17798 3.8972971e-09 4.4363212e-09 4.6292061e-10 6.7926495e-09 -127.17798 0 1866260 -127.17798 -127.17798 4.2125803e-10 4.4208053e-10 4.8522854e-10 3.3646502e-10 -127.17798 0 Loop time of 2.88851 on 1 procs for 931 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 = -127.17701709 -127.177981378 -127.177981378 Force two-norm initial, final = 0.451186 2.18829e-12 Force max component initial, final = 0.43918 1.00231e-12 Final line search alpha, max atom move = 1 1.00231e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2682 | 2.2682 | 2.2682 | 0.0 | 78.53 Neigh | 0.13658 | 0.13658 | 0.13658 | 0.0 | 4.73 Comm | 0.096866 | 0.096866 | 0.096866 | 0.0 | 3.35 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.04 Other | | 0.3855 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51464 ave 51464 max 51464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51464 Ave neighs/atom = 443.655 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 : 1866260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866260 -127.16297 -127.16297 38.011286 -14.667035 -0.21892578 128.91982 -127.16297 0 1866300 -127.16331 -127.16331 -1.1026158 -0.57247992 -0.34525932 -2.3901082 -127.16331 0 1866400 -127.16333 -127.16333 -0.063442087 -0.067525466 -0.02708674 -0.095714055 -127.16333 0 1866500 -127.16333 -127.16333 -0.016871153 0.033887213 -0.078168065 -0.0063326075 -127.16333 0 1866600 -127.16333 -127.16333 0.016162219 0.023841556 0.014293239 0.010351862 -127.16333 0 1866700 -127.16333 -127.16333 -0.0006559813 0.0057975104 0.00081062254 -0.0085760768 -127.16333 0 1866800 -127.16333 -127.16333 -0.0021415024 -0.0015878329 -0.0019159715 -0.0029207028 -127.16333 0 1866900 -127.16333 -127.16333 3.7277195e-06 -0.00010630453 0.00018866567 -7.1177986e-05 -127.16333 0 1867000 -127.16333 -127.16333 8.1609408e-06 -5.5699826e-05 8.2374994e-05 -2.1923453e-06 -127.16333 0 1867100 -127.16333 -127.16333 9.527551e-09 8.3108339e-09 -1.4711341e-09 2.1742953e-08 -127.16333 0 1867103 -127.16333 -127.16333 -1.1596028e-08 -2.5758812e-08 3.6607218e-09 -1.2689993e-08 -127.16333 0 Loop time of 2.1861 on 1 procs for 843 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 = -127.162965265 -127.16333062 -127.16333062 Force two-norm initial, final = 0.274283 6.56185e-11 Force max component initial, final = 0.266307 5.3216e-11 Final line search alpha, max atom move = 1 5.3216e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7381 | 1.7381 | 1.7381 | 0.0 | 79.50 Neigh | 0.11927 | 0.11927 | 0.11927 | 0.0 | 5.46 Comm | 0.10136 | 0.10136 | 0.10136 | 0.0 | 4.64 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.04 Other | | 0.2263 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51480 ave 51480 max 51480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51480 Ave neighs/atom = 443.793 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867103 -127.15751 -127.15751 16.864906 -2.1604499 0.23779974 52.517368 -127.15751 0 1867200 -127.15757 -127.15757 0.34720735 0.26199079 0.22903392 0.55059732 -127.15757 0 1867300 -127.15757 -127.15757 -0.029918704 0.053937667 0.052185817 -0.1958796 -127.15757 0 1867400 -127.15757 -127.15757 -0.00018997989 -0.00021745604 -0.0017427058 0.0013902222 -127.15757 0 1867500 -127.15757 -127.15757 -0.00014068345 -4.7817803e-05 -0.00017938145 -0.0001948511 -127.15757 0 1867600 -127.15757 -127.15757 4.5172407e-10 1.4331298e-09 1.0273379e-10 -1.8069139e-10 -127.15757 0 1867641 -127.15757 -127.15757 -8.2692225e-10 -2.3360409e-10 -8.0340867e-10 -1.443754e-09 -127.15757 0 Loop time of 1.55129 on 1 procs for 538 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.15750806 -127.157567363 -127.157567363 Force two-norm initial, final = 0.110999 5.27181e-12 Force max component initial, final = 0.108496 2.98268e-12 Final line search alpha, max atom move = 1 2.98268e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3308 | 1.3308 | 1.3308 | 0.0 | 85.79 Neigh | 0.034882 | 0.034882 | 0.034882 | 0.0 | 2.25 Comm | 0.058576 | 0.058576 | 0.058576 | 0.0 | 3.78 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.04 Other | | 0.1263 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1867641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867641 -127.1605 -127.1605 -5.423217 4.4681573 2.0808922 -22.818701 -127.1605 0 1867700 -127.16051 -127.16051 -0.072471735 -0.032305979 -0.11750064 -0.067608587 -127.16051 0 1867800 -127.16051 -127.16051 0.010844312 0.0057170203 -0.0013539465 0.028169864 -127.16051 0 1867900 -127.16051 -127.16051 0.0033321829 -0.0040817908 -0.0061634532 0.020241793 -127.16051 0 1868000 -127.16051 -127.16051 -0.0037803505 -0.0037511413 -0.0036211119 -0.0039687981 -127.16051 0 1868100 -127.16051 -127.16051 3.4873441e-06 4.3898561e-06 -8.3108275e-07 6.9032589e-06 -127.16051 0 1868111 -127.16051 -127.16051 -2.3779128e-06 -2.7846197e-05 -2.7406118e-05 4.8118576e-05 -127.16051 0 Loop time of 0.776814 on 1 procs for 470 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 = -127.160499093 -127.160512932 -127.160512932 Force two-norm initial, final = 0.0495106 1.35747e-07 Force max component initial, final = 0.0471437 9.94137e-08 Final line search alpha, max atom move = 1 9.94137e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64654 | 0.64654 | 0.64654 | 0.0 | 83.23 Neigh | 0.012821 | 0.012821 | 0.012821 | 0.0 | 1.65 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 3.26 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.06 Other | | 0.09148 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1868111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868111 -127.17199 -127.17199 -29.681657 8.5618643 0.28539792 -97.892234 -127.17199 0 1868200 -127.17221 -127.17221 -5.5934805 -5.7164872 -1.2104229 -9.8535315 -127.17221 0 1868300 -127.17222 -127.17222 -0.036824444 -0.16800711 0.15482966 -0.097295885 -127.17222 0 1868400 -127.17222 -127.17222 -0.022399859 0.17223969 -0.20069962 -0.038739646 -127.17222 0 1868500 -127.17222 -127.17222 0.001218552 0.004260237 0.0030542683 -0.0036588492 -127.17222 0 1868600 -127.17222 -127.17222 0.00013120831 0.00015625091 0.00012700037 0.00011037366 -127.17222 0 1868700 -127.17222 -127.17222 1.1085765e-05 9.7126706e-06 7.0429438e-05 -4.6884813e-05 -127.17222 0 1868749 -127.17222 -127.17222 -1.9457943e-07 -5.2844729e-07 -1.1070227e-06 1.0517317e-06 -127.17222 0 Loop time of 1.14792 on 1 procs for 638 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 = -127.171990552 -127.172217338 -127.172217338 Force two-norm initial, final = 0.207872 3.37487e-09 Force max component initial, final = 0.202242 2.28689e-09 Final line search alpha, max atom move = 1 2.28689e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8782 | 0.8782 | 0.8782 | 0.0 | 76.50 Neigh | 0.099051 | 0.099051 | 0.099051 | 0.0 | 8.63 Comm | 0.046409 | 0.046409 | 0.046409 | 0.0 | 4.04 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.06 Other | | 0.1234 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 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 : 1868749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868749 -127.19215 -127.19215 -55.121132 14.095543 -3.2365422 -176.2224 -127.19215 0 1868800 -127.19283 -127.19283 -3.8276214 -6.3536383 -0.61628691 -4.5129392 -127.19283 0 1868900 -127.19286 -127.19286 -0.050346023 0.0041691975 0.043833445 -0.19904071 -127.19286 0 1869000 -127.19286 -127.19286 -0.092136836 0.21232261 0.21299457 -0.70172769 -127.19286 0 1869100 -127.19286 -127.19286 0.010352881 0.011968914 0.0018369114 0.017252819 -127.19286 0 1869160 -127.19286 -127.19286 0.00065052221 -0.0013292042 0.0066236512 -0.0033428803 -127.19286 0 Loop time of 0.760358 on 1 procs for 411 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 = -127.192147839 -127.192860313 -127.192860313 Force two-norm initial, final = 0.373458 1.56542e-05 Force max component initial, final = 0.364037 1.3681e-05 Final line search alpha, max atom move = 1 1.3681e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58071 | 0.58071 | 0.58071 | 0.0 | 76.37 Neigh | 0.065643 | 0.065643 | 0.065643 | 0.0 | 8.63 Comm | 0.027743 | 0.027743 | 0.027743 | 0.0 | 3.65 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.06 Other | | 0.08573 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 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 : 1869160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869160 -127.22132 -127.22132 -75.498114 21.328014 -1.5609585 -246.2614 -127.22132 0 1869200 -127.22264 -127.22264 19.347171 44.957776 6.9450287 6.1387096 -127.22264 0 1869300 -127.22276 -127.22276 -0.40639728 -0.79330964 -0.15656732 -0.26931489 -127.22276 0 1869400 -127.22276 -127.22276 0.035382348 0.74609404 -0.56001621 -0.079930787 -127.22276 0 1869500 -127.22276 -127.22276 -0.071546582 0.13402018 -0.22255552 -0.12610441 -127.22276 0 1869600 -127.22276 -127.22276 0.014856 0.036161465 -0.014566787 0.022973322 -127.22276 0 1869700 -127.22276 -127.22276 -0.022448444 -0.01724753 -0.036816911 -0.013280889 -127.22276 0 1869800 -127.22276 -127.22276 -0.022126489 -0.023426302 -0.025842439 -0.017110727 -127.22276 0 1869900 -127.22276 -127.22276 -0.017587777 -0.006671787 -0.03328857 -0.012802975 -127.22276 0 1870000 -127.22276 -127.22276 0.0029585468 0.034524867 -0.010751313 -0.014897913 -127.22276 0 1870100 -127.22276 -127.22276 -0.00055055125 -0.0042737155 0.00084078473 0.001781277 -127.22276 0 1870142 -127.22276 -127.22276 -3.0740338e-05 -0.00081440461 -7.2242433e-06 0.00072940784 -127.22276 0 Loop time of 1.97657 on 1 procs for 982 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.221318096 -127.222759484 -127.222759484 Force two-norm initial, final = 0.522345 2.26104e-06 Force max component initial, final = 0.508637 1.68168e-06 Final line search alpha, max atom move = 1 1.68168e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5672 | 1.5672 | 1.5672 | 0.0 | 79.29 Neigh | 0.085335 | 0.085335 | 0.085335 | 0.0 | 4.32 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 5.18 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.06 Other | | 0.2202 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51563 ave 51563 max 51563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51563 Ave neighs/atom = 444.509 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 : 1870142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870142 -127.25992 -127.25992 -99.458995 24.071966 -2.5183736 -319.93058 -127.25992 0 1870200 -127.26229 -127.26229 -2.9502983 9.3767127 -2.8434622 -15.384145 -127.26229 0 1870300 -127.26238 -127.26238 -0.20016887 -0.11727758 -0.55989042 0.076661401 -127.26238 0 1870400 -127.26238 -127.26238 0.29321637 0.07319423 0.18448263 0.62197226 -127.26238 0 1870500 -127.26238 -127.26238 0.005819098 0.14709583 -0.1209899 -0.0086486344 -127.26238 0 1870600 -127.26238 -127.26238 0.022785081 -0.011658809 0.022460143 0.05755391 -127.26238 0 1870695 -127.26238 -127.26238 -0.00033390865 -0.00027252366 -0.00051369274 -0.00021550954 -127.26238 0 Loop time of 1.60853 on 1 procs for 553 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.259920304 -127.262381375 -127.262381375 Force two-norm initial, final = 0.677834 1.41913e-06 Force max component initial, final = 0.660643 1.06046e-06 Final line search alpha, max atom move = 1 1.06046e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2026 | 1.2026 | 1.2026 | 0.0 | 74.77 Neigh | 0.17706 | 0.17706 | 0.17706 | 0.0 | 11.01 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 6.56 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.04 Other | | 0.1225 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51638 ave 51638 max 51638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51638 Ave neighs/atom = 445.155 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 : 1870695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870695 -127.30847 -127.30847 -124.0696 24.980904 -5.0355695 -392.15412 -127.30847 0 1870700 -127.3109 -127.3109 -141.21452 -78.750659 -89.123735 -255.76918 -127.3109 0 1870800 -127.31219 -127.31219 -2.7450584 -1.6477626 -0.57561367 -6.011799 -127.31219 0 1870900 -127.31224 -127.31224 0.6415209 0.70452017 0.26603379 0.95400875 -127.31224 0 1871000 -127.31224 -127.31224 0.0078698851 -0.055484633 0.055517285 0.023577004 -127.31224 0 1871100 -127.31224 -127.31224 0.027054877 0.027549226 0.025353509 0.028261896 -127.31224 0 1871200 -127.31224 -127.31224 -0.0052590761 -0.017708121 -0.018400531 0.020331424 -127.31224 0 1871300 -127.31224 -127.31224 0.0030077348 -0.00091781984 0.003363195 0.0065778291 -127.31224 0 1871400 -127.31224 -127.31224 -0.0056725515 0.0029576794 -0.007848569 -0.012126765 -127.31224 0 1871500 -127.31224 -127.31224 0.00017166132 0.0007444127 0.00091821691 -0.0011476456 -127.31224 0 1871506 -127.31224 -127.31224 -0.00032017741 -0.00062710404 -0.0011324188 0.00079899062 -127.31224 0 Loop time of 2.14491 on 1 procs for 811 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 = -127.308470133 -127.312236267 -127.312236267 Force two-norm initial, final = 0.830177 3.55634e-06 Force max component initial, final = 0.809535 2.3369e-06 Final line search alpha, max atom move = 1 2.3369e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6215 | 1.6215 | 1.6215 | 0.0 | 75.60 Neigh | 0.16046 | 0.16046 | 0.16046 | 0.0 | 7.48 Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 6.14 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.04 Other | | 0.2301 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51659 ave 51659 max 51659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51659 Ave neighs/atom = 445.336 Neighbor list builds = 128 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 : 1871506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871506 -127.36752 -127.36752 -145.29057 24.672443 -1.1561641 -459.38798 -127.36752 0 1871600 -127.37273 -127.37273 0.85247591 11.941173 -7.428799 -1.9549463 -127.37273 0 1871700 -127.37284 -127.37284 -1.5375994 0.51157223 1.0158215 -6.140192 -127.37284 0 1871800 -127.37284 -127.37284 0.02083931 -0.13629216 1.157415 -0.9586049 -127.37284 0 1871900 -127.37284 -127.37284 0.077059456 0.096970365 0.081157767 0.053050236 -127.37284 0 1872000 -127.37284 -127.37284 -0.011130212 0.042898066 -0.064651003 -0.011637699 -127.37284 0 1872100 -127.37284 -127.37284 -0.0040451288 -0.0044941914 -0.0088684282 0.0012272331 -127.37284 0 1872200 -127.37284 -127.37284 0.0022055539 -0.0014894865 0.0058997107 0.0022064376 -127.37284 0 1872300 -127.37284 -127.37284 -1.7576067e-06 2.5334945e-05 -4.3456548e-05 1.2848783e-05 -127.37284 0 1872400 -127.37284 -127.37284 -7.1979595e-08 -7.7115959e-08 -6.0061028e-08 -7.8761798e-08 -127.37284 0 1872500 -127.37284 -127.37284 -2.5607402e-09 -4.267648e-09 -2.8747635e-09 -5.3980892e-10 -127.37284 0 1872567 -127.37284 -127.37284 3.2933939e-09 6.365429e-09 3.6345305e-09 -1.1977764e-10 -127.37284 0 Loop time of 2.77841 on 1 procs for 1061 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 = -127.367522933 -127.372844063 -127.372844063 Force two-norm initial, final = 0.972111 1.72114e-11 Force max component initial, final = 0.947967 1.31289e-11 Final line search alpha, max atom move = 1 1.31289e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9441 | 1.9441 | 1.9441 | 0.0 | 69.97 Neigh | 0.39617 | 0.39617 | 0.39617 | 0.0 | 14.26 Comm | 0.16005 | 0.16005 | 0.16005 | 0.0 | 5.76 Output | 0.015956 | 0.015956 | 0.015956 | 0.0 | 0.57 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.04 Other | | 0.2609 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 Neighbor list builds = 195 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872567 -127.43752 -127.43752 -166.2604 22.899899 2.4527145 -524.13381 -127.43752 0 1872600 -127.44397 -127.44397 -62.518373 -89.650253 22.864638 -120.76951 -127.44397 0 1872700 -127.44463 -127.44463 -2.9667488 -3.7636832 -2.603313 -2.5332503 -127.44463 0 1872800 -127.44464 -127.44464 -0.86191067 -2.6047567 0.11923049 -0.10020586 -127.44464 0 1872900 -127.44464 -127.44464 -0.049087022 0.3304186 -0.5355247 0.05784503 -127.44464 0 1873000 -127.44464 -127.44464 -0.03190995 -0.023675567 -0.11593426 0.043879979 -127.44464 0 1873100 -127.44464 -127.44464 0.0003970153 0.00066583903 -0.00045944449 0.00098465135 -127.44464 0 1873200 -127.44464 -127.44464 2.0695292e-06 -1.1963332e-05 1.6597854e-05 1.5740659e-06 -127.44464 0 1873300 -127.44464 -127.44464 -3.0965757e-07 -3.2534184e-07 -2.7246541e-07 -3.3116545e-07 -127.44464 0 1873400 -127.44464 -127.44464 -5.5988519e-09 -1.9848401e-08 5.963331e-09 -2.9114854e-09 -127.44464 0 1873473 -127.44464 -127.44464 5.2653243e-10 5.3221233e-10 7.9187083e-10 2.5551414e-10 -127.44464 0 Loop time of 1.69069 on 1 procs for 906 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 = -127.437522149 -127.444638627 -127.444638627 Force two-norm initial, final = 1.1088 5.1071e-12 Force max component initial, final = 1.08109 1.63261e-12 Final line search alpha, max atom move = 1 1.63261e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3212 | 1.3212 | 1.3212 | 0.0 | 78.14 Neigh | 0.13435 | 0.13435 | 0.13435 | 0.0 | 7.95 Comm | 0.060003 | 0.060003 | 0.060003 | 0.0 | 3.55 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.05 Other | | 0.1741 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51738 ave 51738 max 51738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51738 Ave neighs/atom = 446.017 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 : 1873473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873473 -127.51862 -127.51862 -192.71375 10.774665 2.1429127 -591.05883 -127.51862 0 1873500 -127.5269 -127.5269 -34.815411 -7.8088284 -26.724873 -69.912532 -127.5269 0 1873600 -127.52774 -127.52774 0.23991136 1.406842 -1.2366182 0.54951031 -127.52774 0 1873700 -127.52776 -127.52776 -0.22213379 -0.3217379 -0.30691693 -0.037746543 -127.52776 0 1873800 -127.52776 -127.52776 -0.016835805 -0.0080066743 -0.028885099 -0.013615641 -127.52776 0 1873900 -127.52776 -127.52776 1.6431527e-05 0.00057461709 0.0033795381 -0.0039048606 -127.52776 0 1874000 -127.52776 -127.52776 -9.7782296e-06 -1.8614391e-05 2.4080774e-05 -3.4801072e-05 -127.52776 0 1874100 -127.52776 -127.52776 5.7341324e-09 1.3975631e-08 -2.3427123e-08 2.6653889e-08 -127.52776 0 1874143 -127.52776 -127.52776 9.8115566e-10 1.9645321e-09 -1.6904195e-10 1.1479768e-09 -127.52776 0 Loop time of 1.09669 on 1 procs for 670 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 = -127.51862244 -127.527758395 -127.527758395 Force two-norm initial, final = 1.24895 4.9033e-12 Force max component initial, final = 1.21852 4.04744e-12 Final line search alpha, max atom move = 1 4.04744e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8527 | 0.8527 | 0.8527 | 0.0 | 77.75 Neigh | 0.11193 | 0.11193 | 0.11193 | 0.0 | 10.21 Comm | 0.039178 | 0.039178 | 0.039178 | 0.0 | 3.57 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.06 Other | | 0.09206 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 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 : 1874143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874143 -127.6104 -127.6104 -210.71227 0.21633386 5.2164475 -637.56959 -127.6104 0 1874200 -127.62086 -127.62086 -4.0743286 -5.6003604 -5.2410506 -1.3815748 -127.62086 0 1874300 -127.62135 -127.62135 -2.3322962 -3.5961973 -3.8048954 0.40420413 -127.62135 0 1874400 -127.62136 -127.62136 0.62745049 0.043491807 1.059738 0.77912172 -127.62136 0 1874500 -127.62136 -127.62136 0.35516196 0.51448978 0.36710168 0.1838944 -127.62136 0 1874600 -127.62136 -127.62136 0.015527647 -0.11046768 -0.118243 0.27529362 -127.62136 0 1874700 -127.62136 -127.62136 0.033790789 0.066594512 0.09632926 -0.061551405 -127.62136 0 1874800 -127.62136 -127.62136 -0.0025065888 -0.00030218283 0.0015261138 -0.0087436974 -127.62136 0 1874900 -127.62136 -127.62136 -0.00057638121 -0.00065536967 -0.00058770386 -0.00048607008 -127.62136 0 1875000 -127.62136 -127.62136 -2.7813179e-07 -4.2871226e-07 -1.7456598e-07 -2.3111715e-07 -127.62136 0 1875077 -127.62136 -127.62136 6.7251882e-09 1.229504e-08 -2.1506829e-09 1.0031207e-08 -127.62136 0 Loop time of 1.66271 on 1 procs for 934 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 = -127.610404723 -127.62136279 -127.62136279 Force two-norm initial, final = 1.34762 4.9643e-11 Force max component initial, final = 1.31367 2.53152e-11 Final line search alpha, max atom move = 1 2.53152e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2602 | 1.2602 | 1.2602 | 0.0 | 75.79 Neigh | 0.20429 | 0.20429 | 0.20429 | 0.0 | 12.29 Comm | 0.057736 | 0.057736 | 0.057736 | 0.0 | 3.47 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.06 Other | | 0.1393 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51811 ave 51811 max 51811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51811 Ave neighs/atom = 446.647 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875077 -127.71071 -127.71071 -225.73862 -20.138796 12.033053 -669.11013 -127.71071 0 1875100 -127.72165 -127.72165 -22.171108 -17.568403 -16.372191 -32.572732 -127.72165 0 1875200 -127.72295 -127.72295 -18.994972 1.8824898 -46.283503 -12.583902 -127.72295 0 1875300 -127.7231 -127.7231 0.43478503 -0.60402538 0.049780111 1.8586004 -127.7231 0 1875400 -127.72311 -127.72311 -0.085036493 0.083563338 -0.13711487 -0.20155795 -127.72311 0 1875500 -127.72311 -127.72311 -0.0061538215 0.26049738 -0.01431406 -0.26464478 -127.72311 0 1875600 -127.72311 -127.72311 0.00015842315 0.009153205 0.0029017703 -0.011579706 -127.72311 0 1875700 -127.72311 -127.72311 -0.035076809 -0.042137627 -0.039925636 -0.023167164 -127.72311 0 1875800 -127.72311 -127.72311 -0.00014193835 0.0028911687 -0.00058784062 -0.0027291432 -127.72311 0 1875873 -127.72311 -127.72311 -9.8565424e-05 -0.00028881204 -0.00011204371 0.00010515948 -127.72311 0 Loop time of 2.57224 on 1 procs for 796 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 = -127.710705621 -127.72310908 -127.72310908 Force two-norm initial, final = 1.41532 6.74389e-07 Force max component initial, final = 1.37782 5.94275e-07 Final line search alpha, max atom move = 1 5.94275e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8305 | 1.8305 | 1.8305 | 0.0 | 71.16 Neigh | 0.40266 | 0.40266 | 0.40266 | 0.0 | 15.65 Comm | 0.13947 | 0.13947 | 0.13947 | 0.0 | 5.42 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.03 Other | | 0.1985 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51819 ave 51819 max 51819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51819 Ave neighs/atom = 446.716 Neighbor list builds = 190 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875873 -127.81552 -127.81552 -229.27261 -44.366652 25.661561 -669.11274 -127.81552 0 1875900 -127.82668 -127.82668 -190.556 -171.41472 -170.84987 -229.40343 -127.82668 0 1876000 -127.8281 -127.8281 0.92628672 6.5259416 -4.5038464 0.75676491 -127.8281 0 1876100 -127.82813 -127.82813 -0.62593667 -1.4546739 -1.3893437 0.96620757 -127.82813 0 1876200 -127.82813 -127.82813 -0.48992619 -2.1508239 0.39191326 0.28913207 -127.82813 0 1876300 -127.82813 -127.82813 0.26118553 0.3301424 0.39266309 0.060751096 -127.82813 0 1876400 -127.82813 -127.82813 0.024580162 0.032931181 0.031014668 0.0097946356 -127.82813 0 1876500 -127.82813 -127.82813 0.01043773 0.026785681 0.01252846 -0.0080009515 -127.82813 0 1876600 -127.82813 -127.82813 0.00045320057 0.0011921318 0.00072928982 -0.00056181992 -127.82813 0 1876700 -127.82813 -127.82813 -1.6884087e-07 -1.7611111e-06 1.2332358e-06 2.1352715e-08 -127.82813 0 1876779 -127.82813 -127.82813 1.0935907e-09 2.0847636e-09 6.6180894e-10 5.3419953e-10 -127.82813 0 Loop time of 1.73195 on 1 procs for 906 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 = -127.81552472 -127.828134178 -127.828134178 Force two-norm initial, final = 1.41887 9.83095e-12 Force max component initial, final = 1.37696 4.28714e-12 Final line search alpha, max atom move = 1 4.28714e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3585 | 1.3585 | 1.3585 | 0.0 | 78.44 Neigh | 0.15683 | 0.15683 | 0.15683 | 0.0 | 9.05 Comm | 0.059807 | 0.059807 | 0.059807 | 0.0 | 3.45 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.06 Other | | 0.1555 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51819 ave 51819 max 51819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51819 Ave neighs/atom = 446.716 Neighbor list builds = 135 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876779 -127.91689 -127.91689 -219.10198 -76.973393 44.051827 -624.38436 -127.91689 0 1876800 -127.92652 -127.92652 16.11679 14.864467 0.64592832 32.839973 -127.92652 0 1876900 -127.92798 -127.92798 -4.0120756 -5.9440078 -1.3981546 -4.6940643 -127.92798 0 1877000 -127.928 -127.928 3.1703649 2.6824775 2.34098 4.4876373 -127.928 0 1877100 -127.928 -127.928 0.079511707 -0.13821602 0.16230135 0.21444979 -127.928 0 1877200 -127.928 -127.928 0.097626687 -0.29877537 -0.066786432 0.65844186 -127.928 0 1877300 -127.928 -127.928 0.00086961849 -0.0025223371 0.005212271 -8.1078394e-05 -127.928 0 1877400 -127.928 -127.928 5.0003346e-05 0.00047784917 -0.00024590252 -8.1936613e-05 -127.928 0 1877500 -127.928 -127.928 4.5403581e-09 -1.4138588e-05 2.7910857e-05 -1.3758648e-05 -127.928 0 1877600 -127.928 -127.928 4.359056e-08 3.1210546e-08 5.0698918e-08 4.8862215e-08 -127.928 0 1877658 -127.928 -127.928 -1.5759595e-09 -3.8788561e-09 -1.6855153e-09 8.3649298e-10 -127.928 0 Loop time of 2.0075 on 1 procs for 879 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 = -127.916893401 -127.928001908 -127.928001908 Force two-norm initial, final = 1.33316 1.21331e-11 Force max component initial, final = 1.28414 7.97243e-12 Final line search alpha, max atom move = 1 7.97243e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5012 | 1.5012 | 1.5012 | 0.0 | 74.78 Neigh | 0.21609 | 0.21609 | 0.21609 | 0.0 | 10.76 Comm | 0.096128 | 0.096128 | 0.096128 | 0.0 | 4.79 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010033 | 0.0010033 | 0.0010033 | 0.0 | 0.05 Other | | 0.1929 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 Neighbor list builds = 167 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877658 -128.00362 -128.00362 -184.04055 -110.67532 72.537695 -513.98402 -128.00362 0 1877700 -128.01072 -128.01072 -48.333054 -78.118853 25.891843 -92.772152 -128.01072 0 1877800 -128.01118 -128.01118 12.142273 10.486281 10.833204 15.107335 -128.01118 0 1877900 -128.0112 -128.0112 -0.97701099 -0.78087838 0.44599146 -2.596146 -128.0112 0 1878000 -128.0112 -128.0112 -0.20818234 -1.0112884 -0.11292471 0.49966605 -128.0112 0 1878100 -128.01121 -128.01121 0.26587835 0.26912038 0.37467426 0.15384042 -128.01121 0 1878200 -128.01121 -128.01121 0.0097189422 0.018122892 0.010342203 0.0006917315 -128.01121 0 1878300 -128.01121 -128.01121 0.015569379 -0.011205 0.035224704 0.022688431 -128.01121 0 1878400 -128.01121 -128.01121 6.6676479e-06 4.2064627e-05 -2.3001975e-05 9.4029238e-07 -128.01121 0 1878484 -128.01121 -128.01121 5.0648087e-08 -1.3463525e-06 1.1420675e-06 3.5622918e-07 -128.01121 0 Loop time of 2.00349 on 1 procs for 826 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 = -128.003618745 -128.011205994 -128.011205994 Force two-norm initial, final = 1.12121 3.71589e-09 Force max component initial, final = 1.05651 2.76625e-09 Final line search alpha, max atom move = 1 2.76625e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4542 | 1.4542 | 1.4542 | 0.0 | 72.59 Neigh | 0.21008 | 0.21008 | 0.21008 | 0.0 | 10.49 Comm | 0.12174 | 0.12174 | 0.12174 | 0.0 | 6.08 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.04 Other | | 0.2163 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 Neighbor list builds = 166 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878484 -128.06268 -128.06268 -128.80191 -144.7024 106.1561 -347.85942 -128.06268 0 1878500 -128.06542 -128.06542 36.757349 65.968893 27.027548 17.275605 -128.06542 0 1878600 -128.066 -128.066 -2.9035209 -9.8629675 8.2575571 -7.1051522 -128.066 0 1878700 -128.06602 -128.06602 0.84914537 0.39307799 0.96719523 1.1871629 -128.06602 0 1878800 -128.06602 -128.06602 0.13315882 -0.031669421 0.2522951 0.17885079 -128.06602 0 1878900 -128.06602 -128.06602 -0.00063005717 0.0057301747 -0.0089812267 0.0013608805 -128.06602 0 1879000 -128.06602 -128.06602 0.00024621817 0.00056425411 0.0001730244 1.3759976e-06 -128.06602 0 1879069 -128.06602 -128.06602 4.0442007e-06 5.3069772e-06 5.9512177e-06 8.7440716e-07 -128.06602 0 Loop time of 1.72072 on 1 procs for 585 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 = -128.062679794 -128.066023414 -128.066023414 Force two-norm initial, final = 0.822837 2.97851e-08 Force max component initial, final = 0.714724 1.22217e-08 Final line search alpha, max atom move = 1 1.22217e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2337 | 1.2337 | 1.2337 | 0.0 | 71.70 Neigh | 0.24083 | 0.24083 | 0.24083 | 0.0 | 14.00 Comm | 0.068354 | 0.068354 | 0.068354 | 0.0 | 3.97 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.04 Other | | 0.177 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 142 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879069 -128.08572 -128.08572 -52.256285 -161.59067 135.72808 -130.90626 -128.08572 0 1879100 -128.08619 -128.08619 2.0783256 -3.6460628 0.87344427 9.0075954 -128.08619 0 1879200 -128.08623 -128.08623 -0.21703487 0.085664803 -0.073803633 -0.66296579 -128.08623 0 1879300 -128.08623 -128.08623 0.011330032 -0.081911223 0.22798017 -0.11207885 -128.08623 0 1879400 -128.08623 -128.08623 0.019618471 0.026597088 -0.11761344 0.14987177 -128.08623 0 1879500 -128.08623 -128.08623 -0.018626788 -0.016655468 -0.025840808 -0.013384086 -128.08623 0 1879600 -128.08623 -128.08623 9.1954161e-05 1.3832212e-05 0.00033696895 -7.4938677e-05 -128.08623 0 1879700 -128.08623 -128.08623 1.8257888e-07 1.2849456e-07 2.6577161e-07 1.5347047e-07 -128.08623 0 1879800 -128.08623 -128.08623 6.7114497e-09 7.1193519e-09 7.5012463e-09 5.5137508e-09 -128.08623 0 1879896 -128.08623 -128.08623 1.2175998e-09 2.2138132e-09 1.1951394e-09 2.4384667e-10 -128.08623 0 Loop time of 1.50917 on 1 procs for 827 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 = -128.085716639 -128.08622791 -128.08622791 Force two-norm initial, final = 0.514247 5.97029e-12 Force max component initial, final = 0.331916 4.54777e-12 Final line search alpha, max atom move = 1 4.54777e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2155 | 1.2155 | 1.2155 | 0.0 | 80.54 Neigh | 0.1382 | 0.1382 | 0.1382 | 0.0 | 9.16 Comm | 0.041543 | 0.041543 | 0.041543 | 0.0 | 2.75 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.06 Other | | 0.1129 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879896 -128.07422 -128.07422 27.495992 -158.38992 161.25467 79.623225 -128.07422 0 1879900 -128.07432 -128.07432 -71.286791 -110.75333 -25.16353 -77.943511 -128.07432 0 1880000 -128.07446 -128.07446 -0.27653242 -0.24293612 -0.57090771 -0.015753433 -128.07446 0 1880100 -128.07446 -128.07446 -0.086956676 0.063032798 0.03234519 -0.35624802 -128.07446 0 1880200 -128.07446 -128.07446 0.13113689 0.14571324 0.2370623 0.01063512 -128.07446 0 1880300 -128.07446 -128.07446 -0.055960346 0.0084198874 -0.16532315 -0.010977777 -128.07446 0 1880400 -128.07446 -128.07446 0.052802771 0.063679696 0.065058003 0.029670615 -128.07446 0 1880446 -128.07446 -128.07446 0.0053159938 0.020627427 -0.0067169262 0.0020374808 -128.07446 0 Loop time of 1.05821 on 1 procs for 550 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 = -128.074215536 -128.074462586 -128.074462586 Force two-norm initial, final = 0.493904 5.41596e-05 Force max component initial, final = 0.33119 4.23786e-05 Final line search alpha, max atom move = 1 4.23786e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87311 | 0.87311 | 0.87311 | 0.0 | 82.51 Neigh | 0.036897 | 0.036897 | 0.036897 | 0.0 | 3.49 Comm | 0.028813 | 0.028813 | 0.028813 | 0.0 | 2.72 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.05 Other | | 0.1187 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880446 -128.10091 -128.10091 -64.746426 -11.681645 -10.747059 -171.81057 -128.10091 0 1880500 -128.10168 -128.10168 1.0237074 2.2986901 -9.2836328 10.056065 -128.10168 0 1880600 -128.10171 -128.10171 -0.53451889 -0.38644093 0.10111858 -1.3182343 -128.10171 0 1880700 -128.10172 -128.10172 -0.085069085 -0.029287917 -0.14741308 -0.078506257 -128.10172 0 1880800 -128.10172 -128.10172 -0.043178099 -0.037987468 -0.046526417 -0.045020411 -128.10172 0 1880900 -128.10172 -128.10172 0.0023189277 -0.0022930835 0.011919626 -0.0026697597 -128.10172 0 1881000 -128.10172 -128.10172 6.1034459e-05 0.0047751674 -0.012044821 0.0074527569 -128.10172 0 1881100 -128.10172 -128.10172 -0.00017227347 -0.0002456176 -0.00026760471 -3.5980903e-06 -128.10172 0 1881144 -128.10172 -128.10172 -0.00019540243 -0.00017342694 -3.2467479e-05 -0.00038031286 -128.10172 0 Loop time of 2.22916 on 1 procs for 698 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 = -128.100906896 -128.101715158 -128.101715158 Force two-norm initial, final = 0.365214 8.72568e-07 Force max component initial, final = 0.35289 7.81176e-07 Final line search alpha, max atom move = 1 7.81176e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8161 | 1.8161 | 1.8161 | 0.0 | 81.47 Neigh | 0.13414 | 0.13414 | 0.13414 | 0.0 | 6.02 Comm | 0.082493 | 0.082493 | 0.082493 | 0.0 | 3.70 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.04 Other | | 0.1954 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881144 -128.07115 -128.07115 74.471818 -153.82826 180.44069 196.80302 -128.07115 0 1881200 -128.07217 -128.07217 0.2200405 0.44680466 0.98430976 -0.77099291 -128.07217 0 1881300 -128.07221 -128.07221 -1.1030236 -0.069259364 -1.2040426 -2.0357687 -128.07221 0 1881400 -128.07221 -128.07221 0.068536194 0.19922095 0.002064093 0.0043235416 -128.07221 0 1881500 -128.07221 -128.07221 -0.0043604036 0.064641253 0.046717264 -0.12443973 -128.07221 0 1881600 -128.07221 -128.07221 -0.0012095202 -0.0011187319 -0.0014503775 -0.0010594513 -128.07221 0 1881700 -128.07221 -128.07221 9.4386209e-06 9.3970141e-06 7.7767885e-06 1.114206e-05 -128.07221 0 1881783 -128.07221 -128.07221 -4.6342537e-09 -6.1400665e-09 -1.5266995e-08 7.5043006e-09 -128.07221 0 Loop time of 1.83942 on 1 procs for 639 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 = -128.071147828 -128.072207851 -128.072207851 Force two-norm initial, final = 0.640926 1.50366e-10 Force max component initial, final = 0.404169 3.53103e-11 Final line search alpha, max atom move = 1 3.53103e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4258 | 1.4258 | 1.4258 | 0.0 | 77.51 Neigh | 0.10642 | 0.10642 | 0.10642 | 0.0 | 5.79 Comm | 0.07897 | 0.07897 | 0.07897 | 0.0 | 4.29 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.03 Other | | 0.2274 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881783 -128.02807 -128.02807 112.47651 -127.58812 173.70118 291.31647 -128.02807 0 1881800 -128.02977 -128.02977 -45.471165 -86.640914 -44.488233 -5.2843476 -128.02977 0 1881900 -128.03016 -128.03016 -0.87785843 -0.7642429 -0.60847796 -1.2608544 -128.03016 0 1882000 -128.03017 -128.03017 0.31242871 0.17203377 0.69963451 0.065617858 -128.03017 0 1882100 -128.03017 -128.03017 -0.37362558 -0.76332546 -0.14571251 -0.21183877 -128.03017 0 1882200 -128.03017 -128.03017 0.055729886 0.045557274 0.084602365 0.037030019 -128.03017 0 1882245 -128.03017 -128.03017 0.0012640392 0.0064204911 -0.0031922509 0.00056387727 -128.03017 0 Loop time of 0.997272 on 1 procs for 462 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 = -128.028073805 -128.030168595 -128.030168595 Force two-norm initial, final = 0.758686 3.32153e-05 Force max component initial, final = 0.598356 1.31932e-05 Final line search alpha, max atom move = 1 1.31932e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81109 | 0.81109 | 0.81109 | 0.0 | 81.33 Neigh | 0.090844 | 0.090844 | 0.090844 | 0.0 | 9.11 Comm | 0.028558 | 0.028558 | 0.028558 | 0.0 | 2.86 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.04 Other | | 0.06622 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1882245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882245 -127.98293 -127.98293 117.13154 -109.69456 148.83066 312.25853 -127.98293 0 1882300 -127.98519 -127.98519 -7.4894168 -1.3904298 -7.4244423 -13.653378 -127.98519 0 1882400 -127.9853 -127.9853 -0.71279287 2.6386484 -3.7685715 -1.0084555 -127.9853 0 1882500 -127.98531 -127.98531 0.023756398 -0.13933175 0.048656069 0.16194488 -127.98531 0 1882600 -127.98531 -127.98531 -0.19523477 -0.20026989 -0.17908318 -0.20635124 -127.98531 0 1882700 -127.98531 -127.98531 -4.5143778e-05 -1.0451442e-05 -7.2405723e-05 -5.257417e-05 -127.98531 0 1882800 -127.98531 -127.98531 -1.4265406e-06 -1.9021236e-05 2.0573916e-06 1.2684222e-05 -127.98531 0 1882900 -127.98531 -127.98531 3.6595512e-10 -1.5182549e-08 -1.7309544e-08 3.3589958e-08 -127.98531 0 1882921 -127.98531 -127.98531 6.6297326e-08 3.2919151e-09 1.5467347e-07 4.0926591e-08 -127.98531 0 Loop time of 1.36214 on 1 procs for 676 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 = -127.982934656 -127.985306152 -127.985306152 Force two-norm initial, final = 0.761993 3.30696e-10 Force max component initial, final = 0.641513 3.17809e-10 Final line search alpha, max atom move = 1 3.17809e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 73.75 Neigh | 0.14586 | 0.14586 | 0.14586 | 0.0 | 10.71 Comm | 0.079632 | 0.079632 | 0.079632 | 0.0 | 5.85 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.05 Other | | 0.1313 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51858 ave 51858 max 51858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51858 Ave neighs/atom = 447.052 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 : 1882921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882921 -127.94215 -127.94215 108.76376 -84.203598 123.97459 286.52029 -127.94215 0 1883000 -127.9441 -127.9441 -0.051857605 1.8168889 1.0905894 -3.0630511 -127.9441 0 1883100 -127.94413 -127.94413 -0.1932109 -0.26678067 0.74297755 -1.0558296 -127.94413 0 1883200 -127.94413 -127.94413 0.38356152 0.25401984 0.32687175 0.56979297 -127.94413 0 1883300 -127.94413 -127.94413 -0.0020754733 -0.00070339474 -0.0025002428 -0.0030227823 -127.94413 0 1883400 -127.94413 -127.94413 -0.0017190651 -0.0026070454 -0.0006263474 -0.0019238025 -127.94413 0 1883500 -127.94413 -127.94413 0.00018654028 0.00018298085 0.00015288283 0.00022375715 -127.94413 0 1883600 -127.94413 -127.94413 -3.8160459e-07 1.059922e-06 3.0293046e-07 -2.5076662e-06 -127.94413 0 1883689 -127.94413 -127.94413 6.3007833e-08 -7.9345299e-08 -7.2003023e-08 3.4037182e-07 -127.94413 0 Loop time of 1.40075 on 1 procs for 768 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 = -127.942149371 -127.944134493 -127.944134493 Force two-norm initial, final = 0.680004 7.43543e-10 Force max component initial, final = 0.588776 6.99408e-10 Final line search alpha, max atom move = 1 6.99408e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1032 | 1.1032 | 1.1032 | 0.0 | 78.76 Neigh | 0.091444 | 0.091444 | 0.091444 | 0.0 | 6.53 Comm | 0.05824 | 0.05824 | 0.05824 | 0.0 | 4.16 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.05 Other | | 0.147 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 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 : 1883689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883689 -127.90919 -127.90919 86.733639 -63.395078 91.660741 231.93525 -127.90919 0 1883700 -127.91023 -127.91023 8.4874868 -68.148421 76.59891 17.011971 -127.91023 0 1883800 -127.9105 -127.9105 0.14285914 9.5319428 1.1040384 -10.207404 -127.9105 0 1883900 -127.91051 -127.91051 0.040414518 -0.24913485 -0.10821408 0.47859249 -127.91051 0 1884000 -127.91051 -127.91051 0.11315273 0.06561168 0.21086135 0.062985163 -127.91051 0 1884100 -127.91051 -127.91051 0.00073652397 0.00070375453 0.00054992525 0.00095589213 -127.91051 0 1884200 -127.91051 -127.91051 6.5069802e-07 -1.6655173e-05 -4.2854213e-06 2.2892688e-05 -127.91051 0 1884300 -127.91051 -127.91051 1.8483532e-06 -3.6308589e-07 4.0278739e-06 1.8802715e-06 -127.91051 0 1884400 -127.91051 -127.91051 9.9461442e-09 3.987177e-08 -4.4565941e-08 3.4532604e-08 -127.91051 0 1884435 -127.91051 -127.91051 -5.3374567e-10 3.8047399e-10 -1.0031226e-09 -9.785884e-10 -127.91051 0 Loop time of 1.23944 on 1 procs for 746 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 = -127.909194642 -127.910508799 -127.910508799 Force two-norm initial, final = 0.541735 4.89544e-12 Force max component initial, final = 0.476714 2.06209e-12 Final line search alpha, max atom move = 1 2.06209e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 81.12 Neigh | 0.080234 | 0.080234 | 0.080234 | 0.0 | 6.47 Comm | 0.041013 | 0.041013 | 0.041013 | 0.0 | 3.31 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.06 Other | | 0.1118 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51866 ave 51866 max 51866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51866 Ave neighs/atom = 447.121 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 : 1884435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884435 -127.88597 -127.88597 62.392729 -42.195815 63.988779 165.38522 -127.88597 0 1884500 -127.88661 -127.88661 8.3678759 30.010018 -1.1214103 -3.7849803 -127.88661 0 1884600 -127.88664 -127.88664 0.15233997 0.15991669 0.14038456 0.15671866 -127.88664 0 1884700 -127.88664 -127.88664 0.32919933 0.16668061 0.1576666 0.66325078 -127.88664 0 1884800 -127.88664 -127.88664 0.012740607 0.014677908 0.02387032 -0.00032640815 -127.88664 0 1884900 -127.88664 -127.88664 0.000199717 0.00081444118 -0.00028087096 6.5580781e-05 -127.88664 0 1885000 -127.88664 -127.88664 -0.0014342152 0.002858838 -0.0081449633 0.00098347982 -127.88664 0 1885035 -127.88664 -127.88664 0.00037000016 -0.0009702314 0.00092638457 0.0011538473 -127.88664 0 Loop time of 1.24116 on 1 procs for 600 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 = -127.885972609 -127.88664007 -127.88664007 Force two-norm initial, final = 0.38376 3.85107e-06 Force max component initial, final = 0.33999 2.37197e-06 Final line search alpha, max atom move = 1 2.37197e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0101 | 1.0101 | 1.0101 | 0.0 | 81.39 Neigh | 0.091699 | 0.091699 | 0.091699 | 0.0 | 7.39 Comm | 0.034857 | 0.034857 | 0.034857 | 0.0 | 2.81 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.05 Other | | 0.1037 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1885035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885035 -127.87354 -127.87354 34.210678 -21.456595 33.656548 90.432082 -127.87354 0 1885100 -127.87374 -127.87374 -1.0739693 -1.5140173 -2.2025261 0.49463538 -127.87374 0 1885200 -127.87374 -127.87374 0.82457466 1.6165158 0.096902613 0.76030562 -127.87374 0 1885300 -127.87374 -127.87374 0.045574041 0.15048995 -0.056909762 0.04314193 -127.87374 0 1885400 -127.87374 -127.87374 -0.0027366334 -0.0081557915 -0.00023548392 0.00018137532 -127.87374 0 1885500 -127.87374 -127.87374 -0.00014272685 -2.1778618e-05 0.0002041244 -0.00061052632 -127.87374 0 1885600 -127.87374 -127.87374 -7.160337e-07 -2.2268659e-06 1.0311892e-06 -9.5242439e-07 -127.87374 0 1885700 -127.87374 -127.87374 -7.7837568e-08 -6.2493962e-08 -1.2091024e-07 -5.0108503e-08 -127.87374 0 1885751 -127.87374 -127.87374 -6.5924111e-09 -6.0054647e-09 -5.2828511e-09 -8.4889174e-09 -127.87374 0 Loop time of 1.41056 on 1 procs for 716 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 = -127.873543871 -127.873743582 -127.873743582 Force two-norm initial, final = 0.208135 3.34365e-11 Force max component initial, final = 0.18593 1.74532e-11 Final line search alpha, max atom move = 1 1.74532e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1131 | 1.1131 | 1.1131 | 0.0 | 78.91 Neigh | 0.1294 | 0.1294 | 0.1294 | 0.0 | 9.17 Comm | 0.041329 | 0.041329 | 0.041329 | 0.0 | 2.93 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.05 Other | | 0.1258 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885751 -127.87216 -127.87216 3.3535045 -4.7210565 3.770438 11.011132 -127.87216 0 1885800 -127.87217 -127.87217 -1.0995563 -0.58923695 -0.9506595 -1.7587724 -127.87217 0 1885900 -127.87217 -127.87217 0.020001779 0.52484013 -0.32945542 -0.13537937 -127.87217 0 1886000 -127.87217 -127.87217 0.011400142 0.0183192 0.0032219189 0.012659307 -127.87217 0 1886100 -127.87217 -127.87217 0.0039739427 0.021933515 -0.014132825 0.0041211385 -127.87217 0 1886200 -127.87217 -127.87217 3.2538391e-05 6.6164535e-05 5.2338092e-05 -2.0887454e-05 -127.87217 0 1886300 -127.87217 -127.87217 -1.7564055e-09 6.4634971e-08 -5.398418e-08 -1.5920007e-08 -127.87217 0 1886400 -127.87217 -127.87217 -6.7649737e-12 -2.9783715e-09 -2.3324683e-09 5.2905449e-09 -127.87217 0 1886491 -127.87217 -127.87217 -4.6219474e-10 -3.4513428e-12 -1.0102417e-09 -3.7289115e-10 -127.87217 0 Loop time of 1.44348 on 1 procs for 740 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 = -127.87216191 -127.872165325 -127.872165325 Force two-norm initial, final = 0.0265083 3.23674e-12 Force max component initial, final = 0.0226408 2.07725e-12 Final line search alpha, max atom move = 1 2.07725e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2466 | 1.2466 | 1.2466 | 0.0 | 86.36 Neigh | 0.0047383 | 0.0047383 | 0.0047383 | 0.0 | 0.33 Comm | 0.039735 | 0.039735 | 0.039735 | 0.0 | 2.75 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.06 Other | | 0.1514 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886491 -127.88186 -127.88186 -25.497566 13.972728 -23.895034 -66.570393 -127.88186 0 1886500 -127.88193 -127.88193 -4.0247501 -2.8509229 -2.5570913 -6.6662361 -127.88193 0 1886600 -127.88197 -127.88197 -1.0516965 -2.2669314 0.28037428 -1.1685325 -127.88197 0 1886700 -127.88197 -127.88197 0.08042726 -0.08779079 0.30687018 0.022202393 -127.88197 0 1886800 -127.88197 -127.88197 -0.011961572 0.057636389 -0.094777975 0.0012568691 -127.88197 0 1886900 -127.88197 -127.88197 9.4964996e-06 0.00032425006 -0.0001324873 -0.00016327326 -127.88197 0 1887000 -127.88197 -127.88197 1.0019109e-08 7.6999948e-09 1.6287406e-08 6.0699267e-09 -127.88197 0 1887100 -127.88197 -127.88197 2.0586374e-08 2.0844465e-08 1.5420801e-08 2.5493856e-08 -127.88197 0 1887125 -127.88197 -127.88197 7.0760929e-10 -1.3141198e-10 -2.1771724e-09 4.4314123e-09 -127.88197 0 Loop time of 1.9175 on 1 procs for 634 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 = -127.8818634 -127.881970607 -127.881970607 Force two-norm initial, final = 0.151667 1.09784e-11 Force max component initial, final = 0.136881 9.11189e-12 Final line search alpha, max atom move = 1 9.11189e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.596 | 1.596 | 1.596 | 0.0 | 83.23 Neigh | 0.10887 | 0.10887 | 0.10887 | 0.0 | 5.68 Comm | 0.065062 | 0.065062 | 0.065062 | 0.0 | 3.39 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.03 Other | | 0.1468 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 Neighbor list builds = 56 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887125 -127.90239 -127.90239 -49.768022 36.900501 -50.037931 -136.16664 -127.90239 0 1887200 -127.90285 -127.90285 0.093700147 -0.30034801 -6.3224024 6.9038508 -127.90285 0 1887300 -127.90287 -127.90287 0.02944222 0.059366539 -0.057285258 0.086245379 -127.90287 0 1887400 -127.90287 -127.90287 0.17819409 0.50300813 0.15856436 -0.1269902 -127.90287 0 1887500 -127.90287 -127.90287 0.00023723682 -0.00085131518 -0.00053848848 0.0021015141 -127.90287 0 1887600 -127.90287 -127.90287 -3.0236365e-07 2.2724984e-08 -5.8805127e-07 -3.4176466e-07 -127.90287 0 1887602 -127.90287 -127.90287 -4.3034909e-07 1.3973045e-06 2.7606335e-06 -5.4489852e-06 -127.90287 0 Loop time of 1.41154 on 1 procs for 477 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 = -127.902389294 -127.902867675 -127.902867675 Force two-norm initial, final = 0.315145 1.29841e-08 Force max component initial, final = 0.279969 1.12037e-08 Final line search alpha, max atom move = 1 1.12037e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 75.34 Neigh | 0.1491 | 0.1491 | 0.1491 | 0.0 | 10.56 Comm | 0.082075 | 0.082075 | 0.082075 | 0.0 | 5.81 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.04 Other | | 0.1162 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 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 : 1887602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887602 -127.93297 -127.93297 -75.146172 53.468261 -77.338449 -201.56833 -127.93297 0 1887700 -127.934 -127.934 -8.8711262 -12.668264 -12.791563 -1.1535518 -127.934 0 1887800 -127.93403 -127.93403 -0.065781347 0.23096328 -0.19525174 -0.23305559 -127.93403 0 1887900 -127.93403 -127.93403 0.53546757 0.68259371 0.023438793 0.9003702 -127.93403 0 1888000 -127.93403 -127.93403 -0.036065874 0.028340964 -0.078847061 -0.057691525 -127.93403 0 1888100 -127.93403 -127.93403 0.0063597193 -0.020485249 0.0059145966 0.03364981 -127.93403 0 1888200 -127.93403 -127.93403 0.00047142132 0.00097068584 -0.00043776765 0.00088134575 -127.93403 0 1888300 -127.93403 -127.93403 -0.0023090195 -0.00020532673 -0.0037981188 -0.0029236131 -127.93403 0 1888400 -127.93403 -127.93403 1.0539923e-06 3.4501543e-06 2.9378689e-06 -3.2260462e-06 -127.93403 0 1888500 -127.93403 -127.93403 -6.9909341e-09 -4.4194388e-09 -8.7416987e-09 -7.8116648e-09 -127.93403 0 1888511 -127.93403 -127.93403 -4.7522799e-09 -4.1792762e-09 -3.8957251e-09 -6.1818383e-09 -127.93403 0 Loop time of 2.85066 on 1 procs for 909 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 = -127.93296862 -127.934027903 -127.934027903 Force two-norm initial, final = 0.468081 1.74673e-11 Force max component initial, final = 0.414393 1.27093e-11 Final line search alpha, max atom move = 1 1.27093e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3062 | 2.3062 | 2.3062 | 0.0 | 80.90 Neigh | 0.22583 | 0.22583 | 0.22583 | 0.0 | 7.92 Comm | 0.09079 | 0.09079 | 0.09079 | 0.0 | 3.18 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.04 Other | | 0.2266 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52005 ave 52005 max 52005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52005 Ave neighs/atom = 448.319 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888511 -127.97191 -127.97191 -93.491737 72.34669 -102.36421 -250.45769 -127.97191 0 1888600 -127.97357 -127.97357 0.78556839 0.75319792 0.5675359 1.0359713 -127.97357 0 1888700 -127.97359 -127.97359 0.20207106 0.046531827 -0.58475951 1.1444409 -127.97359 0 1888800 -127.9736 -127.9736 0.3552826 1.3580163 -0.072844742 -0.21932375 -127.9736 0 1888900 -127.9736 -127.9736 0.015026507 0.023128556 -0.03324463 0.055195594 -127.9736 0 1889000 -127.9736 -127.9736 0.0077356297 0.0075581862 0.018379066 -0.0027303628 -127.9736 0 1889100 -127.9736 -127.9736 0.0035577424 0.005894575 0.0011238516 0.0036548005 -127.9736 0 1889200 -127.9736 -127.9736 2.3697693e-05 -1.7018574e-05 9.8777281e-05 -1.0665628e-05 -127.9736 0 1889300 -127.9736 -127.9736 4.7106672e-09 -3.0719881e-08 4.8793952e-08 -3.9420697e-09 -127.9736 0 1889361 -127.9736 -127.9736 9.7582936e-11 2.6232006e-09 -5.0714266e-09 2.7409747e-09 -127.9736 0 Loop time of 1.45348 on 1 procs for 850 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 = -127.97190734 -127.97359563 -127.97359563 Force two-norm initial, final = 0.589301 1.73998e-11 Force max component initial, final = 0.514815 1.04227e-11 Final line search alpha, max atom move = 1 1.04227e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1263 | 1.1263 | 1.1263 | 0.0 | 77.49 Neigh | 0.10738 | 0.10738 | 0.10738 | 0.0 | 7.39 Comm | 0.049231 | 0.049231 | 0.049231 | 0.0 | 3.39 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.06 Other | | 0.1695 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52029 ave 52029 max 52029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52029 Ave neighs/atom = 448.526 Neighbor list builds = 109 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889361 -128.0161 -128.0161 -106.1867 92.215604 -126.93263 -283.84308 -128.0161 0 1889400 -128.0181 -128.0181 -4.9380761 -5.7799341 -4.3166088 -4.7176854 -128.0181 0 1889500 -128.01825 -128.01825 -0.47861932 -1.0211625 -0.50439227 0.089696836 -128.01825 0 1889600 -128.01825 -128.01825 1.2721739 1.4438827 0.82327486 1.5493643 -128.01825 0 1889700 -128.01825 -128.01825 0.016763649 -0.028384306 -0.0085211627 0.087196416 -128.01825 0 1889800 -128.01825 -128.01825 -0.0027633527 -0.0037820027 -0.0028161352 -0.0016919201 -128.01825 0 1889877 -128.01825 -128.01825 0.0031264313 0.0021937657 0.0034737066 0.0037118216 -128.01825 0 Loop time of 0.897873 on 1 procs for 516 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 = -128.01609512 -128.018254335 -128.018254335 Force two-norm initial, final = 0.681321 1.13857e-05 Force max component initial, final = 0.583317 7.62845e-06 Final line search alpha, max atom move = 1 7.62845e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69192 | 0.69192 | 0.69192 | 0.0 | 77.06 Neigh | 0.098298 | 0.098298 | 0.098298 | 0.0 | 10.95 Comm | 0.032122 | 0.032122 | 0.032122 | 0.0 | 3.58 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.06 Other | | 0.07492 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 449.155 Neighbor list builds = 104 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889877 -128.06028 -128.06028 -104.52403 113.51925 -148.7755 -278.31584 -128.06028 0 1889900 -128.06214 -128.06214 29.754442 3.1256916 57.810642 28.326992 -128.06214 0 1890000 -128.06238 -128.06238 0.53886044 -0.73106374 -0.25331157 2.6009566 -128.06238 0 1890100 -128.0624 -128.0624 0.21571733 1.1293053 0.28924133 -0.77139463 -128.0624 0 1890200 -128.0624 -128.0624 -0.028969346 -0.032997504 -0.27640878 0.22249825 -128.0624 0 1890300 -128.0624 -128.0624 0.02467189 0.34670567 -0.1404489 -0.13224111 -128.0624 0 1890400 -128.0624 -128.0624 -0.014102992 0.082298238 0.053105531 -0.17771275 -128.0624 0 1890500 -128.0624 -128.0624 -0.00041191673 -0.0055879097 0.01242741 -0.0080752505 -128.0624 0 1890600 -128.0624 -128.0624 0.024061706 0.024309331 0.018938204 0.028937582 -128.0624 0 1890700 -128.0624 -128.0624 0.00056253689 0.00085231568 0.00048938951 0.00034590548 -128.0624 0 1890800 -128.0624 -128.0624 2.2063199e-05 -0.00017937348 4.6416098e-05 0.00019914698 -128.0624 0 1890900 -128.0624 -128.0624 1.3653475e-05 -0.00011368573 6.8352622e-05 8.6293532e-05 -128.0624 0 1891000 -128.0624 -128.0624 8.1181863e-09 -1.3600225e-07 5.4290565e-08 1.0606624e-07 -128.0624 0 1891062 -128.0624 -128.0624 1.8367712e-09 4.611989e-09 1.4442183e-09 -5.4589365e-10 -128.0624 0 Loop time of 2.08028 on 1 procs for 1185 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 = -128.06028334 -128.062399972 -128.062399972 Force two-norm initial, final = 0.703048 1.60181e-11 Force max component initial, final = 0.571825 9.47178e-12 Final line search alpha, max atom move = 1 9.47178e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6184 | 1.6184 | 1.6184 | 0.0 | 77.80 Neigh | 0.16293 | 0.16293 | 0.16293 | 0.0 | 7.83 Comm | 0.097778 | 0.097778 | 0.097778 | 0.0 | 4.70 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.06 Other | | 0.1997 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52062 ave 52062 max 52062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52062 Ave neighs/atom = 448.81 Neighbor list builds = 151 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891062 -128.09585 -128.09585 -80.871486 137.88944 -164.27385 -216.23004 -128.09585 0 1891100 -128.09707 -128.09707 -1.1707689 -7.1354542 -15.175238 18.798386 -128.09707 0 1891200 -128.09719 -128.09719 1.3826082 0.46492272 -0.45504187 4.1379439 -128.09719 0 1891300 -128.09721 -128.09721 0.32613184 0.90278716 0.022919923 0.052688433 -128.09721 0 1891400 -128.09721 -128.09721 -0.44422063 -0.067679568 -0.4676733 -0.79730902 -128.09721 0 1891500 -128.09721 -128.09721 -0.041499817 -0.038849064 -0.013734687 -0.071915699 -128.09721 0 1891600 -128.09721 -128.09721 -0.0041440437 0.010861497 -0.044555055 0.021261427 -128.09721 0 1891700 -128.09721 -128.09721 -0.0041328679 -0.0038243821 -0.0011204986 -0.0074537231 -128.09721 0 1891800 -128.09721 -128.09721 -2.5191928e-05 0.0025281975 0.000873891 -0.0034776642 -128.09721 0 1891900 -128.09721 -128.09721 -2.1033685e-06 -3.4492271e-07 5.6511661e-07 -6.5302995e-06 -128.09721 0 1891923 -128.09721 -128.09721 -8.3571651e-09 -9.885869e-08 -8.6885914e-08 1.6067311e-07 -128.09721 0 Loop time of 1.74482 on 1 procs for 861 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 = -128.095853985 -128.097208567 -128.097208567 Force two-norm initial, final = 0.635367 5.70858e-10 Force max component initial, final = 0.444164 3.3006e-10 Final line search alpha, max atom move = 1 3.3006e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2993 | 1.2993 | 1.2993 | 0.0 | 74.47 Neigh | 0.16954 | 0.16954 | 0.16954 | 0.0 | 9.72 Comm | 0.070968 | 0.070968 | 0.070968 | 0.0 | 4.07 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.05 Other | | 0.2038 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52054 ave 52054 max 52054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52054 Ave neighs/atom = 448.741 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 : 1891923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891923 -128.11114 -128.11114 -32.984908 160.51169 -169.20858 -90.257835 -128.11114 0 1892000 -128.11144 -128.11144 -0.89368728 -2.0378646 3.5515705 -4.1947677 -128.11144 0 1892100 -128.11145 -128.11145 -0.023169849 0.019417789 -0.33010227 0.24117493 -128.11145 0 1892200 -128.11145 -128.11145 -0.023501819 0.076982784 -0.10982483 -0.037663417 -128.11145 0 1892300 -128.11145 -128.11145 -0.0050124809 0.042180357 0.04372463 -0.10094243 -128.11145 0 1892400 -128.11145 -128.11145 -0.00020729985 -0.0068306848 0.0071998556 -0.00099107038 -128.11145 0 1892500 -128.11145 -128.11145 -3.1448881e-06 -2.1210794e-05 -8.4024427e-06 2.0178572e-05 -128.11145 0 1892600 -128.11145 -128.11145 -1.0299515e-06 -4.191229e-06 -9.3056056e-07 2.0319349e-06 -128.11145 0 1892700 -128.11145 -128.11145 7.0726206e-10 -4.0303495e-09 7.0623488e-09 -9.1021309e-10 -128.11145 0 1892754 -128.11145 -128.11145 5.0054408e-09 6.5286572e-09 1.0615025e-08 -2.1273597e-09 -128.11145 0 Loop time of 2.24916 on 1 procs for 831 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 = -128.111139439 -128.111448729 -128.111448729 Force two-norm initial, final = 0.515728 2.75075e-11 Force max component initial, final = 0.347517 2.18048e-11 Final line search alpha, max atom move = 1 2.18048e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8954 | 1.8954 | 1.8954 | 0.0 | 84.27 Neigh | 0.1066 | 0.1066 | 0.1066 | 0.0 | 4.74 Comm | 0.084945 | 0.084945 | 0.084945 | 0.0 | 3.78 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.04 Other | | 0.1611 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 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 : 1892754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892754 -128.09429 -128.09429 41.152898 174.48065 -159.97391 108.95196 -128.09429 0 1892800 -128.09466 -128.09466 -2.6979923 -3.4897438 8.0194938 -12.623727 -128.09466 0 1892900 -128.09468 -128.09468 0.40271921 -0.1362248 0.99080408 0.35357835 -128.09468 0 1893000 -128.09468 -128.09468 0.13506264 -0.18523253 0.46489135 0.1255291 -128.09468 0 1893100 -128.09468 -128.09468 0.12084835 0.21646402 -0.017622047 0.16370307 -128.09468 0 1893200 -128.09468 -128.09468 -0.023090281 0.018613338 -0.16177454 0.073890359 -128.09468 0 1893300 -128.09468 -128.09468 0.0091514417 0.0079263245 0.010566249 0.0089617512 -128.09468 0 1893400 -128.09468 -128.09468 0.0012406214 0.00042321215 0.0042019315 -0.00090327942 -128.09468 0 1893500 -128.09468 -128.09468 -0.00057754882 -0.00077516204 -0.00033192297 -0.00062556145 -128.09468 0 1893537 -128.09468 -128.09468 4.6870773e-07 9.8891708e-06 8.589498e-06 -1.7072546e-05 -128.09468 0 Loop time of 2.72587 on 1 procs for 783 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 = -128.094289384 -128.094680924 -128.094680924 Force two-norm initial, final = 0.538112 4.70747e-08 Force max component initial, final = 0.358321 3.506e-08 Final line search alpha, max atom move = 1 3.506e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1119 | 2.1119 | 2.1119 | 0.0 | 77.48 Neigh | 0.13249 | 0.13249 | 0.13249 | 0.0 | 4.86 Comm | 0.10134 | 0.10134 | 0.10134 | 0.0 | 3.72 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.03 Other | | 0.3789 | | | 13.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52088 ave 52088 max 52088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52088 Ave neighs/atom = 449.034 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 : 1893537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893537 -128.03952 -128.03952 131.74114 174.14987 -135.46916 356.5427 -128.03952 0 1893600 -128.04259 -128.04259 1.2656589 2.6721296 -2.8527515 3.9775985 -128.04259 0 1893700 -128.04269 -128.04269 0.36036878 0.32103709 0.30247732 0.45759194 -128.04269 0 1893800 -128.04269 -128.04269 -0.14315047 -0.28592827 -0.40365746 0.2601343 -128.04269 0 1893900 -128.04269 -128.04269 0.14583314 -0.10810611 0.70841967 -0.16281412 -128.04269 0 1894000 -128.04269 -128.04269 -0.096803079 -0.12694281 -0.062302458 -0.10116397 -128.04269 0 1894100 -128.04269 -128.04269 0.00016850481 -0.0011966725 -0.0006959234 0.0023981103 -128.04269 0 1894200 -128.04269 -128.04269 0.0010141784 0.0015100256 0.001017607 0.00051490268 -128.04269 0 1894300 -128.04269 -128.04269 6.6938246e-06 -2.5003195e-05 3.7883848e-05 7.200821e-06 -128.04269 0 1894356 -128.04269 -128.04269 7.9120039e-08 8.4473016e-08 8.2399383e-08 7.0487716e-08 -128.04269 0 Loop time of 2.04508 on 1 procs for 819 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 = -128.039518149 -128.042692394 -128.042692394 Force two-norm initial, final = 0.880575 2.85409e-10 Force max component initial, final = 0.73227 1.73511e-10 Final line search alpha, max atom move = 1 1.73511e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5632 | 1.5632 | 1.5632 | 0.0 | 76.44 Neigh | 0.1895 | 0.1895 | 0.1895 | 0.0 | 9.27 Comm | 0.067387 | 0.067387 | 0.067387 | 0.0 | 3.30 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.04 Other | | 0.224 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 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 : 1894356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894356 -127.95228 -127.95228 217.76842 154.01262 -101.91416 601.20679 -127.95228 0 1894400 -127.96011 -127.96011 -30.896597 -44.642899 18.954089 -67.000982 -127.96011 0 1894500 -127.9605 -127.9605 0.66473825 3.6020261 -0.95590033 -0.65191098 -127.9605 0 1894600 -127.96052 -127.96052 0.28870864 1.4892315 -0.49918312 -0.12392244 -127.96052 0 1894700 -127.96052 -127.96052 -0.02137981 -0.01482281 -0.033233055 -0.016083565 -127.96052 0 1894800 -127.96052 -127.96052 -0.00030561476 -0.0011329733 -0.00023327734 0.00044940633 -127.96052 0 1894900 -127.96052 -127.96052 -0.0011130418 -0.00065340747 -0.004271687 0.0015859692 -127.96052 0 1894973 -127.96052 -127.96052 0.00085330294 0.00042218546 0.0011942624 0.0009434609 -127.96052 0 Loop time of 1.38464 on 1 procs for 617 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 = -127.952282628 -127.96052302 -127.96052302 Force two-norm initial, final = 1.32763 3.30288e-06 Force max component initial, final = 1.23508 2.45477e-06 Final line search alpha, max atom move = 1 2.45477e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 72.54 Neigh | 0.18354 | 0.18354 | 0.18354 | 0.0 | 13.26 Comm | 0.061467 | 0.061467 | 0.061467 | 0.0 | 4.44 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.05 Other | | 0.1344 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52061 ave 52061 max 52061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52061 Ave neighs/atom = 448.802 Neighbor list builds = 155 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894973 -127.84662 -127.84662 274.77124 116.71348 -69.240809 776.84106 -127.84662 0 1895000 -127.85844 -127.85844 64.545613 155.2806 77.003766 -38.647522 -127.85844 0 1895100 -127.85959 -127.85959 20.974867 43.910553 -4.5516207 23.565668 -127.85959 0 1895200 -127.85963 -127.85963 0.013913129 0.42373924 -0.33491629 -0.047083561 -127.85963 0 1895300 -127.85963 -127.85963 -0.15818603 0.024244947 -0.10444232 -0.39436072 -127.85963 0 1895400 -127.85963 -127.85963 -0.00019571097 0.00037179521 -0.00018486098 -0.00077406715 -127.85963 0 1895500 -127.85963 -127.85963 -2.1191381e-05 -4.7846925e-05 3.1232798e-05 -4.6960017e-05 -127.85963 0 1895600 -127.85963 -127.85963 -6.06682e-09 -2.0948184e-08 -2.3253787e-09 5.0731026e-09 -127.85963 0 1895654 -127.85963 -127.85963 -4.2812589e-10 -2.1237549e-09 -3.2437792e-09 4.0831565e-09 -127.85963 0 Loop time of 1.62139 on 1 procs for 681 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 = -127.846619571 -127.859631545 -127.859631545 Force two-norm initial, final = 1.66702 2.06548e-11 Force max component initial, final = 1.59656 8.39065e-12 Final line search alpha, max atom move = 1 8.39065e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1691 | 1.1691 | 1.1691 | 0.0 | 72.10 Neigh | 0.21854 | 0.21854 | 0.21854 | 0.0 | 13.48 Comm | 0.06192 | 0.06192 | 0.06192 | 0.0 | 3.82 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.05 Other | | 0.1709 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 153 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895654 -127.73663 -127.73663 298.85226 76.538671 -42.451441 862.46954 -127.73663 0 1895700 -127.75125 -127.75125 8.2238552 6.268664 9.7515772 8.6513245 -127.75125 0 1895800 -127.752 -127.752 0.22199193 0.57757896 0.66625083 -0.57785402 -127.752 0 1895900 -127.75203 -127.75203 -2.3654908 -1.4960146 -9.7871739 4.1867159 -127.75203 0 1896000 -127.75204 -127.75204 0.16126631 -0.065455834 0.79087593 -0.24162115 -127.75204 0 1896100 -127.75204 -127.75204 0.021579911 0.097415588 0.035987197 -0.068663054 -127.75204 0 1896200 -127.75204 -127.75204 0.0024404459 -0.0018191815 0.0016241978 0.0075163214 -127.75204 0 1896300 -127.75204 -127.75204 -0.00043493313 -0.0015044461 -0.0022954622 0.0024951089 -127.75204 0 1896400 -127.75204 -127.75204 -6.0890174e-07 -1.8130513e-05 1.8738904e-05 -2.4350964e-06 -127.75204 0 1896500 -127.75204 -127.75204 3.4237413e-07 3.268487e-07 2.2017273e-07 4.8010097e-07 -127.75204 0 1896600 -127.75204 -127.75204 -3.1772642e-08 6.00564e-09 -7.8835987e-08 -2.2487578e-08 -127.75204 0 1896700 -127.75204 -127.75204 -6.2523901e-09 -3.7614032e-09 -4.6350136e-09 -1.0360753e-08 -127.75204 0 1896760 -127.75204 -127.75204 -1.5803717e-10 4.4271052e-10 -1.2690446e-10 -7.8991757e-10 -127.75204 0 Loop time of 2.2187 on 1 procs for 1106 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 = -127.736626563 -127.75203604 -127.75203604 Force two-norm initial, final = 1.83321 2.56893e-12 Force max component initial, final = 1.77351 1.62416e-12 Final line search alpha, max atom move = 1 1.62416e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.693 | 1.693 | 1.693 | 0.0 | 76.31 Neigh | 0.19837 | 0.19837 | 0.19837 | 0.0 | 8.94 Comm | 0.070967 | 0.070967 | 0.070967 | 0.0 | 3.20 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.05 Other | | 0.2549 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51901 ave 51901 max 51901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51901 Ave neighs/atom = 447.422 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896760 -127.63139 -127.63139 294.14983 34.218636 -23.709245 871.94011 -127.63139 0 1896800 -127.64569 -127.64569 6.4141821 35.036869 -1.1636392 -14.630684 -127.64569 0 1896900 -127.64677 -127.64677 -0.068399549 1.4381658 0.23475757 -1.878122 -127.64677 0 1897000 -127.64682 -127.64682 -0.093100014 0.37917212 0.019166769 -0.67763893 -127.64682 0 1897100 -127.64682 -127.64682 0.30140883 0.37021962 0.37883584 0.15517101 -127.64682 0 1897200 -127.64682 -127.64682 -0.034233714 -0.28180338 0.10193858 0.077163656 -127.64682 0 1897300 -127.64682 -127.64682 0.020364044 0.045215449 -0.0017033267 0.01758001 -127.64682 0 1897400 -127.64682 -127.64682 0.001475866 -0.042558503 0.029761147 0.017224954 -127.64682 0 1897500 -127.64682 -127.64682 -0.0012667091 -0.0011651335 -0.0032474411 0.00061244742 -127.64682 0 1897600 -127.64682 -127.64682 0.00014333874 0.0027013338 0.0015817038 -0.0038530214 -127.64682 0 1897700 -127.64682 -127.64682 0.00014632834 0.00010347886 0.00013839916 0.00019710699 -127.64682 0 1897800 -127.64682 -127.64682 -7.9735617e-06 -5.2748366e-06 -2.4769398e-05 6.1235493e-06 -127.64682 0 1897900 -127.64682 -127.64682 2.4304848e-08 1.1680499e-07 -9.5043111e-08 5.1152666e-08 -127.64682 0 1898000 -127.64682 -127.64682 -1.8887508e-08 6.5953491e-09 -2.4669798e-08 -3.8588074e-08 -127.64682 0 1898100 -127.64682 -127.64682 1.1808127e-09 2.0452155e-09 -1.1447034e-10 1.611693e-09 -127.64682 0 1898139 -127.64682 -127.64682 -1.6184482e-09 -1.7950844e-09 1.002632e-09 -4.0628921e-09 -127.64682 0 Loop time of 2.68931 on 1 procs for 1379 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 = -127.631389112 -127.646820484 -127.646820484 Force two-norm initial, final = 1.84598 9.66815e-12 Force max component initial, final = 1.79408 8.35908e-12 Final line search alpha, max atom move = 1 8.35908e-12 Iterations, force evaluations = 1379 2758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0693 | 2.0693 | 2.0693 | 0.0 | 76.95 Neigh | 0.26523 | 0.26523 | 0.26523 | 0.0 | 9.86 Comm | 0.099605 | 0.099605 | 0.099605 | 0.0 | 3.70 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Modify | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.06 Other | | 0.2533 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51821 ave 51821 max 51821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51821 Ave neighs/atom = 446.733 Neighbor list builds = 181 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898139 -127.53564 -127.53564 273.1464 3.0712833 -12.001704 828.36961 -127.53564 0 1898200 -127.54903 -127.54903 -2.9176033 -4.4240973 -4.5104692 0.18175664 -127.54903 0 1898300 -127.54935 -127.54935 -5.4388172 -8.5160448 -9.9494992 2.1490924 -127.54935 0 1898400 -127.54936 -127.54936 0.07765844 -0.27022905 0.67276084 -0.16955648 -127.54936 0 1898500 -127.54936 -127.54936 0.032943399 -0.32844343 -0.029127026 0.45640065 -127.54936 0 1898600 -127.54936 -127.54936 0.10784673 0.0057499135 0.30648355 0.011306717 -127.54936 0 1898700 -127.54936 -127.54936 -0.0031637989 0.057398233 -0.10479845 0.037908824 -127.54936 0 1898800 -127.54936 -127.54936 -0.011538229 -0.097070134 -0.017367907 0.079823354 -127.54936 0 1898900 -127.54936 -127.54936 9.7963295e-05 0.0022091841 -0.00081185546 -0.0011034387 -127.54936 0 1899000 -127.54936 -127.54936 -7.4425462e-07 -9.4945668e-05 9.2649731e-05 6.317323e-08 -127.54936 0 1899097 -127.54936 -127.54936 1.8208604e-07 6.2827277e-08 2.8297712e-07 2.0045372e-07 -127.54936 0 Loop time of 2.6118 on 1 procs for 958 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.535644079 -127.54936345 -127.54936345 Force two-norm initial, final = 1.75173 7.35944e-10 Force max component initial, final = 1.70551 5.82936e-10 Final line search alpha, max atom move = 1 5.82936e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9892 | 1.9892 | 1.9892 | 0.0 | 76.16 Neigh | 0.28888 | 0.28888 | 0.28888 | 0.0 | 11.06 Comm | 0.093776 | 0.093776 | 0.093776 | 0.0 | 3.59 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.04 Other | | 0.2387 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51798 ave 51798 max 51798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51798 Ave neighs/atom = 446.534 Neighbor list builds = 142 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 : 1899097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899097 -127.45093 -127.45093 247.44818 -12.052633 -4.8635826 759.26075 -127.45093 0 1899100 -127.45201 -127.45201 215.97846 110.58409 87.510701 449.84058 -127.45201 0 1899200 -127.46227 -127.46227 -3.4346285 -2.385554 -2.1994836 -5.7188479 -127.46227 0 1899300 -127.46235 -127.46235 -0.23353548 0.037839578 -0.21774169 -0.52070433 -127.46235 0 1899400 -127.46235 -127.46235 -0.075358717 -0.024429029 -0.10116826 -0.10047887 -127.46235 0 1899500 -127.46235 -127.46235 0.094609993 0.083374845 0.30740725 -0.10695212 -127.46235 0 1899600 -127.46235 -127.46235 0.0003144494 0.00013922436 0.00035537504 0.0004487488 -127.46235 0 1899700 -127.46235 -127.46235 -0.00034666982 -0.0008081003 -0.00016411321 -6.779595e-05 -127.46235 0 1899800 -127.46235 -127.46235 -1.189772e-06 2.4698597e-06 -1.3152902e-06 -4.7238855e-06 -127.46235 0 1899900 -127.46235 -127.46235 -6.1826223e-09 1.1868844e-08 9.4348225e-09 -3.9851534e-08 -127.46235 0 1899936 -127.46235 -127.46235 -1.2300848e-09 -9.8712204e-10 -2.0476208e-09 -6.5551159e-10 -127.46235 0 Loop time of 1.75732 on 1 procs for 839 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 = -127.450933292 -127.46235178 -127.46235178 Force two-norm initial, final = 1.60503 5.47129e-12 Force max component initial, final = 1.56419 4.22059e-12 Final line search alpha, max atom move = 1 4.22059e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3817 | 1.3817 | 1.3817 | 0.0 | 78.62 Neigh | 0.13491 | 0.13491 | 0.13491 | 0.0 | 7.68 Comm | 0.06455 | 0.06455 | 0.06455 | 0.0 | 3.67 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.05 Other | | 0.1751 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51711 ave 51711 max 51711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51711 Ave neighs/atom = 445.784 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899936 -127.37786 -127.37786 217.9175 -21.109387 -0.86412692 675.72602 -127.37786 0 1900000 -127.38665 -127.38665 -11.644495 -22.120381 -14.108884 1.2957814 -127.38665 0 1900100 -127.38681 -127.38681 5.5631173 27.269026 -10.115545 -0.46412891 -127.38681 0 1900200 -127.38683 -127.38683 -1.0276003 3.6450231 -4.3011072 -2.4267166 -127.38683 0 1900300 -127.38683 -127.38683 -0.75331669 -0.61202563 -0.74230964 -0.9056148 -127.38683 0 1900400 -127.38683 -127.38683 0.042225912 -0.1293034 0.16622918 0.089751951 -127.38683 0 1900500 -127.38683 -127.38683 0.1746317 0.23323496 0.31460864 -0.023948498 -127.38683 0 1900600 -127.38683 -127.38683 0.067928608 0.1274921 -0.0055667787 0.0818605 -127.38683 0 1900700 -127.38684 -127.38684 -0.0019164891 -0.0024497713 0.0045407663 -0.0078404623 -127.38684 0 1900800 -127.38684 -127.38684 -0.0010947018 -0.00033628459 -0.00094685502 -0.0020009659 -127.38684 0 1900900 -127.38684 -127.38684 -5.3525746e-06 -2.1798634e-05 -9.7485873e-06 1.5489497e-05 -127.38684 0 1901000 -127.38684 -127.38684 -8.2929938e-09 -9.607482e-08 -1.1025246e-07 1.814483e-07 -127.38684 0 1901100 -127.38684 -127.38684 -4.4723737e-09 1.4700806e-09 -7.7046583e-09 -7.1825434e-09 -127.38684 0 1901145 -127.38684 -127.38684 -1.9532846e-09 3.3927798e-09 -7.3583493e-09 -1.8942843e-09 -127.38684 0 Loop time of 3.10729 on 1 procs for 1209 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 = -127.377862772 -127.386835011 -127.386835011 Force two-norm initial, final = 1.42826 1.90055e-11 Force max component initial, final = 1.3929 1.51753e-11 Final line search alpha, max atom move = 1 1.51753e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.181 | 2.181 | 2.181 | 0.0 | 70.19 Neigh | 0.509 | 0.509 | 0.509 | 0.0 | 16.38 Comm | 0.15315 | 0.15315 | 0.15315 | 0.0 | 4.93 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.04 Other | | 0.2625 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51683 ave 51683 max 51683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51683 Ave neighs/atom = 445.543 Neighbor list builds = 192 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901145 -127.3161 -127.3161 182.26575 -29.949161 0.2257426 576.52068 -127.3161 0 1901200 -127.32252 -127.32252 6.5819676 5.6210119 2.6013574 11.523533 -127.32252 0 1901300 -127.32273 -127.32273 -4.7133736 -6.8112023 -2.4076206 -4.921298 -127.32273 0 1901400 -127.32274 -127.32274 -0.025290063 -0.18390284 -0.050808477 0.15884112 -127.32274 0 1901500 -127.32274 -127.32274 0.037386469 0.03548517 0.033620634 0.043053602 -127.32274 0 1901600 -127.32274 -127.32274 0.011659898 -0.1896734 0.14713594 0.077517158 -127.32274 0 1901700 -127.32274 -127.32274 -0.0080293871 -0.014460618 -0.01215814 0.002530596 -127.32274 0 1901800 -127.32274 -127.32274 -0.00066492364 -0.0030730799 -0.0013009619 0.002379271 -127.32274 0 1901900 -127.32274 -127.32274 -0.0047649005 -0.0023853843 -0.0033475144 -0.0085618028 -127.32274 0 1902000 -127.32274 -127.32274 -0.00070941427 -0.0004101743 -0.00038995246 -0.0013281161 -127.32274 0 1902100 -127.32274 -127.32274 0.00031881965 0.00082715578 0.00034208715 -0.00021278398 -127.32274 0 1902200 -127.32274 -127.32274 3.438619e-07 -3.6776126e-05 -4.0803383e-05 7.8611095e-05 -127.32274 0 1902300 -127.32274 -127.32274 3.4926911e-08 -6.4441819e-09 9.7580023e-10 1.1024911e-07 -127.32274 0 1902400 -127.32274 -127.32274 1.1298899e-09 9.6154959e-10 1.1658137e-09 1.2623064e-09 -127.32274 0 1902440 -127.32274 -127.32274 4.0725409e-10 1.5820033e-10 1.2963726e-09 -2.3281066e-10 -127.32274 0 Loop time of 2.35884 on 1 procs for 1295 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.316095155 -127.322736288 -127.322736288 Force two-norm initial, final = 1.2198 3.33696e-12 Force max component initial, final = 1.18904 2.6748e-12 Final line search alpha, max atom move = 1 2.6748e-12 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.897 | 1.897 | 1.897 | 0.0 | 80.42 Neigh | 0.11135 | 0.11135 | 0.11135 | 0.0 | 4.72 Comm | 0.094049 | 0.094049 | 0.094049 | 0.0 | 3.99 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.01 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.06 Other | | 0.2546 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51659 ave 51659 max 51659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51659 Ave neighs/atom = 445.336 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 : 1902440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902440 -127.26491 -127.26491 149.66584 -33.035124 0.89463478 481.138 -127.26491 0 1902500 -127.26947 -127.26947 -35.9077 -32.323286 -8.5381554 -66.861657 -127.26947 0 1902600 -127.26959 -127.26959 -6.3016411 -5.1805606 -12.284044 -1.4403185 -127.26959 0 1902700 -127.26959 -127.26959 0.31802751 0.87828988 -0.67338818 0.74918081 -127.26959 0 1902800 -127.26959 -127.26959 -0.012950922 -0.28935607 0.00087219957 0.2496311 -127.26959 0 1902900 -127.26959 -127.26959 -0.014216843 -0.0074785723 -0.0060145715 -0.029157385 -127.26959 0 1903000 -127.26959 -127.26959 -0.0031321301 -0.00043095552 -0.011822254 0.0028568196 -127.26959 0 1903100 -127.26959 -127.26959 -0.0021984856 -0.0037592422 -0.0074685032 0.0046322887 -127.26959 0 1903129 -127.26959 -127.26959 0.0050918413 0.0073873599 0.013984183 -0.0060960195 -127.26959 0 Loop time of 1.44081 on 1 procs for 689 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 = -127.264912204 -127.269594979 -127.269594979 Force two-norm initial, final = 1.01894 3.52992e-05 Force max component initial, final = 0.99278 2.88652e-05 Final line search alpha, max atom move = 1 2.88652e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0594 | 1.0594 | 1.0594 | 0.0 | 73.53 Neigh | 0.19964 | 0.19964 | 0.19964 | 0.0 | 13.86 Comm | 0.045566 | 0.045566 | 0.045566 | 0.0 | 3.16 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.05 Other | | 0.1353 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51555 ave 51555 max 51555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51555 Ave neighs/atom = 444.44 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 : 1903129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903129 -127.22378 -127.22378 119.05781 -32.475695 1.8619252 387.78721 -127.22378 0 1903200 -127.22678 -127.22678 -3.115415 -3.8995227 -0.91483214 -4.5318903 -127.22678 0 1903300 -127.22687 -127.22687 -0.37629003 0.24151233 -1.2474364 -0.122946 -127.22687 0 1903400 -127.22687 -127.22687 0.01438069 0.013965125 -0.0038016559 0.032978601 -127.22687 0 1903500 -127.22687 -127.22687 -0.0020257381 0.0003428226 -0.0036307345 -0.0027893025 -127.22687 0 1903600 -127.22687 -127.22687 -1.1753634e-05 8.5601719e-05 -4.0311932e-05 -8.0550688e-05 -127.22687 0 1903700 -127.22687 -127.22687 -2.9680684e-06 -3.618779e-05 2.6261879e-05 1.0217048e-06 -127.22687 0 1903800 -127.22687 -127.22687 -9.5695988e-09 5.4718651e-08 -2.7510851e-08 -5.5916596e-08 -127.22687 0 1903900 -127.22687 -127.22687 -1.2998049e-08 -1.173724e-08 5.0516805e-09 -3.2308588e-08 -127.22687 0 1903951 -127.22687 -127.22687 -3.1667034e-09 -1.4112973e-10 -1.5116026e-09 -7.8473778e-09 -127.22687 0 Loop time of 2.05677 on 1 procs for 822 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 = -127.223783812 -127.226866345 -127.226866345 Force two-norm initial, final = 0.822168 1.65401e-11 Force max component initial, final = 0.800477 1.61987e-11 Final line search alpha, max atom move = 1 1.61987e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5875 | 1.5875 | 1.5875 | 0.0 | 77.18 Neigh | 0.20945 | 0.20945 | 0.20945 | 0.0 | 10.18 Comm | 0.061626 | 0.061626 | 0.061626 | 0.0 | 3.00 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.04 Other | | 0.1972 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51579 ave 51579 max 51579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51579 Ave neighs/atom = 444.647 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 : 1903951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903951 -127.19214 -127.19214 93.620269 -23.187797 4.1580887 299.89052 -127.19214 0 1904000 -127.1939 -127.1939 1.2907666 -4.171779 6.5026814 1.5413974 -127.1939 0 1904100 -127.194 -127.194 1.4032908 1.7272436 -1.6231391 4.105768 -127.194 0 1904200 -127.194 -127.194 -0.0076793012 0.0044140981 0.023072079 -0.05052408 -127.194 0 1904300 -127.194 -127.194 0.00061894 0.013145056 -0.0088503251 -0.0024379112 -127.194 0 1904400 -127.194 -127.194 0.00012423945 0.00044414117 -0.001872498 0.0018010752 -127.194 0 1904500 -127.194 -127.194 3.876349e-06 3.8353288e-06 3.7640574e-06 4.0296609e-06 -127.194 0 1904600 -127.194 -127.194 4.1791017e-08 1.424649e-08 7.2336045e-08 3.8790516e-08 -127.194 0 1904700 -127.194 -127.194 2.8344896e-08 2.6301998e-08 2.4112198e-08 3.4620491e-08 -127.194 0 1904731 -127.194 -127.194 -7.5569162e-09 -1.9838827e-08 -1.5935842e-08 1.3103921e-08 -127.194 0 Loop time of 1.30358 on 1 procs for 780 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 = -127.192139876 -127.194002738 -127.194002738 Force two-norm initial, final = 0.635456 5.91958e-11 Force max component initial, final = 0.61924 4.09765e-11 Final line search alpha, max atom move = 1 4.09765e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0735 | 1.0735 | 1.0735 | 0.0 | 82.35 Neigh | 0.080369 | 0.080369 | 0.080369 | 0.0 | 6.17 Comm | 0.04189 | 0.04189 | 0.04189 | 0.0 | 3.21 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.1069 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51464 ave 51464 max 51464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51464 Ave neighs/atom = 443.655 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 : 1904731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904731 -127.16953 -127.16953 64.212959 -19.098578 0.45817281 211.27928 -127.16953 0 1904800 -127.17046 -127.17046 2.0474541 2.4319974 2.4288883 1.2814766 -127.17046 0 1904900 -127.17048 -127.17048 0.46499201 0.89906862 0.19016511 0.30574229 -127.17048 0 1905000 -127.17048 -127.17048 0.43488078 1.0848242 -0.21959455 0.43941268 -127.17048 0 1905100 -127.17048 -127.17048 -0.20579188 -0.19663011 -0.24927321 -0.17147232 -127.17048 0 1905200 -127.17048 -127.17048 0.050358712 0.071782342 0.025922981 0.053370814 -127.17048 0 1905300 -127.17048 -127.17048 -0.035206374 -0.031571401 -0.06650306 -0.0075446604 -127.17048 0 1905400 -127.17048 -127.17048 0.0095900217 0.018536595 0.048999925 -0.038766455 -127.17048 0 1905500 -127.17048 -127.17048 -0.00016563354 0.00024724957 0.00031047046 -0.0010546206 -127.17048 0 1905600 -127.17048 -127.17048 -6.4689254e-06 -7.6353543e-06 -8.0614806e-06 -3.7099413e-06 -127.17048 0 1905700 -127.17048 -127.17048 -2.2082701e-08 -8.6052578e-09 -3.725203e-08 -2.0390815e-08 -127.17048 0 1905735 -127.17048 -127.17048 -6.0687227e-10 5.9144333e-10 -3.1726836e-09 7.6062347e-10 -127.17048 0 Loop time of 2.16483 on 1 procs for 1004 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 = -127.169527545 -127.170479681 -127.170479681 Force two-norm initial, final = 0.448297 9.23697e-12 Force max component initial, final = 0.436382 6.55403e-12 Final line search alpha, max atom move = 1 6.55403e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7813 | 1.7813 | 1.7813 | 0.0 | 82.28 Neigh | 0.12138 | 0.12138 | 0.12138 | 0.0 | 5.61 Comm | 0.074448 | 0.074448 | 0.074448 | 0.0 | 3.44 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.04 Other | | 0.1865 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51464 ave 51464 max 51464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51464 Ave neighs/atom = 443.655 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 : 1905735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905735 -127.15567 -127.15567 37.568176 -13.524259 -1.5012659 127.73005 -127.15567 0 1905800 -127.15602 -127.15602 0.64108913 1.3227525 0.21707012 0.38344477 -127.15602 0 1905900 -127.15603 -127.15603 0.02738522 0.030369444 0.12941734 -0.077631128 -127.15603 0 1906000 -127.15603 -127.15603 -0.01480668 -0.026266652 -0.011034965 -0.0071184242 -127.15603 0 1906100 -127.15603 -127.15603 -9.9929033e-06 -6.9427063e-06 1.5238153e-05 -3.8274157e-05 -127.15603 0 1906161 -127.15603 -127.15603 6.3443737e-06 8.214332e-06 8.0973865e-06 2.7214027e-06 -127.15603 0 Loop time of 1.07385 on 1 procs for 426 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.155672038 -127.156030341 -127.156030341 Force two-norm initial, final = 0.271549 2.81551e-08 Force max component initial, final = 0.263866 1.69713e-08 Final line search alpha, max atom move = 1 1.69713e-08 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93442 | 0.93442 | 0.93442 | 0.0 | 87.02 Neigh | 0.043227 | 0.043227 | 0.043227 | 0.0 | 4.03 Comm | 0.035306 | 0.035306 | 0.035306 | 0.0 | 3.29 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.04 Other | | 0.06038 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51480 ave 51480 max 51480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51480 Ave neighs/atom = 443.793 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 : 1906161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906161 -127.15033 -127.15033 16.546651 -1.105208 -0.78350604 51.528667 -127.15033 0 1906200 -127.15038 -127.15038 2.6262412 7.6242285 5.2069839 -4.952489 -127.15038 0 1906300 -127.15038 -127.15038 0.24754018 0.71830943 -0.38770846 0.41201957 -127.15038 0 1906400 -127.15038 -127.15038 0.21713491 0.64027712 0.081256972 -0.070129351 -127.15038 0 1906500 -127.15038 -127.15038 0.060863375 0.11583652 0.16948206 -0.10272846 -127.15038 0 1906600 -127.15038 -127.15038 0.0031345596 0.012316664 0.012253877 -0.015166862 -127.15038 0 1906700 -127.15038 -127.15038 -1.3563255e-05 -1.2152781e-05 -1.4616744e-05 -1.392024e-05 -127.15038 0 1906800 -127.15038 -127.15038 -2.6673167e-07 -5.3458829e-07 -4.1693126e-07 1.5132454e-07 -127.15038 0 1906900 -127.15038 -127.15038 4.1397126e-09 1.0733499e-08 4.3824606e-09 -2.696822e-09 -127.15038 0 1906981 -127.15038 -127.15038 -7.6517389e-10 -1.1436452e-09 -8.0344075e-10 -3.4843575e-10 -127.15038 0 Loop time of 1.85117 on 1 procs for 820 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 = -127.150327341 -127.15038438 -127.15038438 Force two-norm initial, final = 0.108854 5.07749e-12 Force max component initial, final = 0.10646 2.36292e-12 Final line search alpha, max atom move = 1 2.36292e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5846 | 1.5846 | 1.5846 | 0.0 | 85.60 Neigh | 0.02501 | 0.02501 | 0.02501 | 0.0 | 1.35 Comm | 0.067752 | 0.067752 | 0.067752 | 0.0 | 3.66 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.04 Other | | 0.1728 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1906981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906981 -127.1534 -127.1534 -8.1749252 2.23713 -0.1169946 -26.644911 -127.1534 0 1907000 -127.15341 -127.15341 -0.12516776 -1.1371109 -0.049704641 0.81131231 -127.15341 0 1907100 -127.15341 -127.15341 -0.0061426254 0.0094229209 -0.025598166 -0.0022526315 -127.15341 0 1907200 -127.15341 -127.15341 0.023273315 0.018365148 0.0063539802 0.045100817 -127.15341 0 1907300 -127.15341 -127.15341 -0.00053779069 -0.00081788758 -0.00036096905 -0.00043451545 -127.15341 0 1907400 -127.15341 -127.15341 2.1863496e-05 -2.0054772e-05 6.1817724e-05 2.3827536e-05 -127.15341 0 1907500 -127.15341 -127.15341 1.4764622e-06 6.7405849e-07 2.4403731e-06 1.3149549e-06 -127.15341 0 1907600 -127.15341 -127.15341 1.0664343e-07 1.1099811e-07 8.7973921e-08 1.2095827e-07 -127.15341 0 1907700 -127.15341 -127.15341 -1.0520824e-08 -1.8571715e-08 8.0119157e-09 -2.1002671e-08 -127.15341 0 1907761 -127.15341 -127.15341 -1.002865e-09 -1.1681434e-09 -9.2739897e-10 -9.1305279e-10 -127.15341 0 Loop time of 1.90082 on 1 procs for 780 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.153398708 -127.153414417 -127.153414417 Force two-norm initial, final = 0.0564813 6.21689e-12 Force max component initial, final = 0.0550521 2.41348e-12 Final line search alpha, max atom move = 1 2.41348e-12 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6139 | 1.6139 | 1.6139 | 0.0 | 84.91 Neigh | 0.012121 | 0.012121 | 0.012121 | 0.0 | 0.64 Comm | 0.077295 | 0.077295 | 0.077295 | 0.0 | 4.07 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.04 Other | | 0.1965 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1907761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907761 -127.16488 -127.16488 -30.804992 8.3028451 -0.65970842 -100.05811 -127.16488 0 1907800 -127.1651 -127.1651 -7.6166563 -12.177956 -7.3204946 -3.3515181 -127.1651 0 1907900 -127.16511 -127.16511 -0.23405616 -0.015552927 -0.47752619 -0.20908937 -127.16511 0 1908000 -127.16511 -127.16511 -0.22473693 -0.38853246 0.19335143 -0.47902977 -127.16511 0 1908100 -127.16511 -127.16511 -0.085650701 -0.12118018 -0.080939059 -0.054832861 -127.16511 0 1908200 -127.16511 -127.16511 -0.0043712999 -0.0011688482 -0.0056501463 -0.0062949051 -127.16511 0 1908300 -127.16511 -127.16511 -0.00072205859 0.0049904382 -0.010500991 0.003344377 -127.16511 0 1908400 -127.16511 -127.16511 5.0431005e-05 -2.8281087e-05 -3.3520025e-05 0.00021309413 -127.16511 0 1908500 -127.16511 -127.16511 -2.5108271e-05 -3.0299582e-05 -1.8919974e-05 -2.6105258e-05 -127.16511 0 1908600 -127.16511 -127.16511 1.6054814e-09 -2.3987056e-09 -5.8160134e-09 1.3031163e-08 -127.16511 0 1908671 -127.16511 -127.16511 3.7727576e-10 -1.1543153e-09 -8.015993e-10 3.0877418e-09 -127.16511 0 Loop time of 2.80481 on 1 procs for 910 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 = -127.164877632 -127.16510999 -127.16510999 Force two-norm initial, final = 0.212278 8.86263e-12 Force max component initial, final = 0.206729 6.37952e-12 Final line search alpha, max atom move = 1 6.37952e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2546 | 2.2546 | 2.2546 | 0.0 | 80.38 Neigh | 0.11482 | 0.11482 | 0.11482 | 0.0 | 4.09 Comm | 0.10175 | 0.10175 | 0.10175 | 0.0 | 3.63 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.04 Other | | 0.3323 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51467 ave 51467 max 51467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51467 Ave neighs/atom = 443.681 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 : 1908671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908671 -127.18506 -127.18506 -54.7563 14.325162 -1.8319452 -176.76212 -127.18506 0 1908700 -127.1857 -127.1857 4.2549396 6.3550345 0.46980101 5.9399834 -127.1857 0 1908800 -127.18578 -127.18578 -1.6389552 -1.0923655 0.57618386 -4.4006838 -127.18578 0 1908900 -127.18578 -127.18578 0.27619301 0.10951422 -0.23300806 0.95207286 -127.18578 0 1909000 -127.18578 -127.18578 -0.62367515 -0.71250449 -0.72709934 -0.43142161 -127.18578 0 1909100 -127.18578 -127.18578 0.032700423 0.032103902 -0.065849627 0.13184699 -127.18578 0 1909200 -127.18578 -127.18578 -0.00021488258 -0.0001064234 0.00078998192 -0.0013282063 -127.18578 0 1909300 -127.18578 -127.18578 -0.00027710277 -0.0001046958 -0.00032065867 -0.00040595385 -127.18578 0 1909400 -127.18578 -127.18578 1.900094e-06 3.9424845e-06 4.011428e-06 -2.2536303e-06 -127.18578 0 1909419 -127.18578 -127.18578 -8.3776889e-08 -3.0307632e-07 -5.1473437e-07 5.6648003e-07 -127.18578 0 Loop time of 2.23005 on 1 procs for 748 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 = -127.185062114 -127.185778458 -127.185778458 Force two-norm initial, final = 0.374591 5.70985e-09 Force max component initial, final = 0.365172 1.17028e-09 Final line search alpha, max atom move = 1 1.17028e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6991 | 1.6991 | 1.6991 | 0.0 | 76.19 Neigh | 0.16251 | 0.16251 | 0.16251 | 0.0 | 7.29 Comm | 0.10149 | 0.10149 | 0.10149 | 0.0 | 4.55 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.016578 | 0.016578 | 0.016578 | 0.0 | 0.74 Other | | 0.2502 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51451 ave 51451 max 51451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51451 Ave neighs/atom = 443.543 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 : 1909419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909419 -127.21423 -127.21423 -76.095284 21.065204 -2.3816912 -246.96937 -127.21423 0 1909500 -127.21565 -127.21565 -0.81446917 -13.453166 6.8033101 4.206448 -127.21565 0 1909600 -127.21568 -127.21568 -0.39173464 1.6443118 -0.7352967 -2.084219 -127.21568 0 1909700 -127.21568 -127.21568 0.062481409 -0.017246408 0.022241951 0.18244868 -127.21568 0 1909800 -127.21568 -127.21568 -0.0010865646 0.0034485657 0.0031432143 -0.0098514739 -127.21568 0 1909900 -127.21568 -127.21568 -0.0020941484 0.0018178215 -0.0029931794 -0.0051070874 -127.21568 0 1910000 -127.21568 -127.21568 1.5026034e-05 0.00014858347 0.00035852295 -0.00046202832 -127.21568 0 1910100 -127.21568 -127.21568 0.00047384091 0.0002366085 0.0006328218 0.00055209244 -127.21568 0 1910200 -127.21568 -127.21568 -6.3047994e-09 -1.0719128e-08 1.0254083e-08 -1.8449354e-08 -127.21568 0 1910203 -127.21568 -127.21568 -1.1434806e-08 -1.1823444e-08 -1.106168e-08 -1.1419294e-08 -127.21568 0 Loop time of 2.17456 on 1 procs for 784 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 = -127.214227635 -127.215677601 -127.215677601 Force two-norm initial, final = 0.523799 7.35916e-11 Force max component initial, final = 0.510127 2.44156e-11 Final line search alpha, max atom move = 1 2.44156e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6831 | 1.6831 | 1.6831 | 0.0 | 77.40 Neigh | 0.16642 | 0.16642 | 0.16642 | 0.0 | 7.65 Comm | 0.083008 | 0.083008 | 0.083008 | 0.0 | 3.82 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.04 Other | | 0.241 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51547 ave 51547 max 51547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51547 Ave neighs/atom = 444.371 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 : 1910203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910203 -127.25281 -127.25281 -99.050832 24.524654 -1.191033 -320.48612 -127.25281 0 1910300 -127.25523 -127.25523 -3.1840952 0.70209304 -4.7509103 -5.5034684 -127.25523 0 1910400 -127.25528 -127.25528 -0.64469031 0.53594449 -1.7024502 -0.76756518 -127.25528 0 1910500 -127.25528 -127.25528 -0.19038261 -0.35431473 -0.21285183 -0.0039812576 -127.25528 0 1910600 -127.25528 -127.25528 0.015064573 0.01404866 0.012568404 0.018576655 -127.25528 0 1910700 -127.25528 -127.25528 -4.3099369e-05 -7.8204572e-05 0.00017988429 -0.00023097782 -127.25528 0 1910800 -127.25528 -127.25528 -3.3707844e-05 7.6085931e-06 -3.1694506e-05 -7.703762e-05 -127.25528 0 1910900 -127.25528 -127.25528 -1.2647308e-06 -1.6543627e-07 -7.1574763e-07 -2.9130085e-06 -127.25528 0 1911000 -127.25528 -127.25528 -1.0526455e-08 -3.3136255e-08 2.7856547e-08 -2.6299657e-08 -127.25528 0 1911050 -127.25528 -127.25528 -1.8361937e-09 -2.6745302e-08 1.2777741e-08 8.4589803e-09 -127.25528 0 Loop time of 2.92802 on 1 procs for 847 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 = -127.252809683 -127.255277351 -127.255277351 Force two-norm initial, final = 0.679054 6.51089e-11 Force max component initial, final = 0.661822 5.52122e-11 Final line search alpha, max atom move = 1 5.52122e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2912 | 2.2912 | 2.2912 | 0.0 | 78.25 Neigh | 0.28003 | 0.28003 | 0.28003 | 0.0 | 9.56 Comm | 0.10335 | 0.10335 | 0.10335 | 0.0 | 3.53 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.03 Other | | 0.2522 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51590 ave 51590 max 51590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51590 Ave neighs/atom = 444.741 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 : 1911050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911050 -127.30133 -127.30133 -123.18385 24.843764 -2.1400081 -392.2553 -127.30133 0 1911100 -127.30493 -127.30493 1.9487276 -11.500989 3.6326728 13.7145 -127.30493 0 1911200 -127.3051 -127.3051 2.6140386 10.984118 -6.3582075 3.2162055 -127.3051 0 1911300 -127.3051 -127.3051 -0.037675953 -0.11660912 0.0016008704 0.0019803883 -127.3051 0 1911400 -127.3051 -127.3051 0.0012896716 -0.0055533309 -0.021531363 0.030953709 -127.3051 0 1911500 -127.3051 -127.3051 -0.0030101107 -0.0027198635 -0.0038168547 -0.0024936138 -127.3051 0 1911597 -127.3051 -127.3051 2.521767e-06 4.8513139e-06 2.4717812e-05 -2.2003824e-05 -127.3051 0 Loop time of 1.87732 on 1 procs for 547 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 = -127.301329066 -127.305100275 -127.305100275 Force two-norm initial, final = 0.830363 8.37954e-08 Force max component initial, final = 0.809783 5.1011e-08 Final line search alpha, max atom move = 1 5.1011e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.423 | 1.423 | 1.423 | 0.0 | 75.80 Neigh | 0.26515 | 0.26515 | 0.26515 | 0.0 | 14.12 Comm | 0.07036 | 0.07036 | 0.07036 | 0.0 | 3.75 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.03 Other | | 0.118 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911597 -127.36036 -127.36036 -144.96905 26.016723 0.15607608 -461.07995 -127.36036 0 1911600 -127.36082 -127.36082 39.250185 -143.95143 -82.871983 344.57396 -127.36082 0 1911700 -127.36567 -127.36567 -16.390854 -13.2559 -13.857904 -22.058756 -127.36567 0 1911800 -127.3657 -127.3657 -0.11392582 -1.0458012 0.26546503 0.43855869 -127.3657 0 1911900 -127.36571 -127.36571 -0.2583184 -0.028218699 -0.58064151 -0.16609499 -127.36571 0 1912000 -127.36571 -127.36571 -0.27355423 -0.015553578 -0.14978214 -0.65532698 -127.36571 0 1912100 -127.36571 -127.36571 0.063772497 0.17813037 -0.07376099 0.086948108 -127.36571 0 1912200 -127.36571 -127.36571 0.0098621339 0.038288176 -0.054198273 0.045496499 -127.36571 0 1912300 -127.36571 -127.36571 0.037364467 0.027336155 0.031446021 0.053311223 -127.36571 0 1912400 -127.36571 -127.36571 0.00081474521 -0.00045856299 0.0016754319 0.0012273668 -127.36571 0 1912500 -127.36571 -127.36571 1.4917738e-07 5.131734e-07 1.1203441e-06 -1.1859853e-06 -127.36571 0 1912599 -127.36571 -127.36571 1.9187615e-09 1.1011287e-09 1.3064431e-09 3.3487126e-09 -127.36571 0 Loop time of 2.3525 on 1 procs for 1002 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 = -127.36036188 -127.365706509 -127.365706509 Force two-norm initial, final = 0.975752 8.21669e-12 Force max component initial, final = 0.951508 6.91059e-12 Final line search alpha, max atom move = 1 6.91059e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8909 | 1.8909 | 1.8909 | 0.0 | 80.38 Neigh | 0.15205 | 0.15205 | 0.15205 | 0.0 | 6.46 Comm | 0.10241 | 0.10241 | 0.10241 | 0.0 | 4.35 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.04 Other | | 0.2059 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 139 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 : 1912599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912599 -127.43043 -127.43043 -168.64931 21.702551 0.38984217 -528.04031 -127.43043 0 1912600 -127.43074 -127.43074 74.824982 117.89192 107.59281 -1.0097816 -127.43074 0 1912700 -127.4375 -127.4375 0.021414473 4.1779796 -1.6632418 -2.4504943 -127.4375 0 1912800 -127.4376 -127.4376 -0.1474384 -0.22771278 -0.22973532 0.015132893 -127.4376 0 1912900 -127.4376 -127.4376 0.067363694 -0.48283723 -0.06495013 0.74987844 -127.4376 0 1913000 -127.4376 -127.4376 -0.015622828 -0.093848854 0.090437749 -0.043457377 -127.4376 0 1913100 -127.4376 -127.4376 -0.0025375516 0.00019166455 -0.004401156 -0.0034031633 -127.4376 0 1913200 -127.4376 -127.4376 -3.0825556e-06 -3.5132737e-05 3.1538764e-05 -5.6536931e-06 -127.4376 0 1913300 -127.4376 -127.4376 -2.0808918e-07 7.5075914e-07 -4.4000494e-06 3.0250228e-06 -127.4376 0 1913400 -127.4376 -127.4376 1.151852e-08 3.7221626e-08 -9.9025352e-10 -1.6758121e-09 -127.4376 0 1913408 -127.4376 -127.4376 1.6597856e-08 3.4216201e-08 -1.5276213e-08 3.085358e-08 -127.4376 0 Loop time of 2.1895 on 1 procs for 809 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 = -127.430429484 -127.437597757 -127.437597757 Force two-norm initial, final = 1.11673 1.00915e-10 Force max component initial, final = 1.08921 7.05386e-11 Final line search alpha, max atom move = 1 7.05386e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6388 | 1.6388 | 1.6388 | 0.0 | 74.85 Neigh | 0.26266 | 0.26266 | 0.26266 | 0.0 | 12.00 Comm | 0.092505 | 0.092505 | 0.092505 | 0.0 | 4.22 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.04 Other | | 0.1945 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51730 ave 51730 max 51730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51730 Ave neighs/atom = 445.948 Neighbor list builds = 140 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 : 1913408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913408 -127.51174 -127.51174 -193.96722 11.376716 2.0642014 -595.34257 -127.51174 0 1913500 -127.52079 -127.52079 -3.2973378 5.2381772 -9.0029965 -6.127194 -127.52079 0 1913600 -127.52094 -127.52094 -1.453565 2.1032271 -1.8315596 -4.6323624 -127.52094 0 1913700 -127.52095 -127.52095 0.29823039 0.85371257 0.0061837938 0.034794803 -127.52095 0 1913800 -127.52095 -127.52095 -0.093819158 0.35657132 -0.019568446 -0.61846035 -127.52095 0 1913900 -127.52095 -127.52095 -0.00078755197 -0.0099950567 -0.020112609 0.027745009 -127.52095 0 1914000 -127.52095 -127.52095 -0.0017059945 -0.00048313979 0.00025571224 -0.004890556 -127.52095 0 1914100 -127.52095 -127.52095 -0.0014153132 -0.004437606 -0.0008873626 0.0010790291 -127.52095 0 1914200 -127.52095 -127.52095 -3.6466808e-05 -5.4269491e-05 2.0817101e-05 -7.5948032e-05 -127.52095 0 1914300 -127.52095 -127.52095 -4.8727889e-08 2.0635616e-07 -1.1713927e-07 -2.3540055e-07 -127.52095 0 1914400 -127.52095 -127.52095 3.5212987e-10 7.7477432e-10 4.5872217e-10 -1.7710687e-10 -127.52095 0 1914500 -127.52095 -127.52095 -7.4120438e-10 -9.4773443e-10 -3.3839208e-10 -9.3748663e-10 -127.52095 0 1914600 -127.52095 -127.52095 9.4286903e-11 7.1529061e-10 -1.761893e-09 1.3294631e-09 -127.52095 0 1914700 -127.52095 -127.52095 -3.3167718e-10 -1.9084004e-09 3.9463852e-10 5.1873032e-10 -127.52095 0 1914796 -127.52095 -127.52095 -2.5644385e-10 9.0095204e-10 9.4254009e-10 -2.6128237e-09 -127.52095 0 Loop time of 2.42957 on 1 procs for 1388 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 = -127.511742617 -127.520952537 -127.520952537 Force two-norm initial, final = 1.25787 6.1747e-12 Force max component initial, final = 1.22741 5.38696e-12 Final line search alpha, max atom move = 1 5.38696e-12 Iterations, force evaluations = 1388 2776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9126 | 1.9126 | 1.9126 | 0.0 | 78.72 Neigh | 0.16642 | 0.16642 | 0.16642 | 0.0 | 6.85 Comm | 0.10947 | 0.10947 | 0.10947 | 0.0 | 4.51 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0014589 | 0.0014589 | 0.0014589 | 0.0 | 0.06 Other | | 0.2393 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914796 -127.60403 -127.60403 -213.15366 -2.2818066 5.7792083 -642.95837 -127.60403 0 1914800 -127.6094 -127.6094 99.77714 401.41881 477.7279 -579.81529 -127.6094 0 1914900 -127.61504 -127.61504 -3.1059846 -2.430935 -5.4942168 -1.392802 -127.61504 0 1915000 -127.61515 -127.61515 -0.83567769 0.20933593 -4.1331302 1.4167612 -127.61515 0 1915100 -127.61516 -127.61516 -0.08924716 -0.071149158 -0.15885263 -0.037739695 -127.61516 0 1915200 -127.61516 -127.61516 -0.056176221 -0.067903809 -0.051532375 -0.049092478 -127.61516 0 1915300 -127.61516 -127.61516 -0.022964388 -0.026007145 -0.023189536 -0.019696483 -127.61516 0 1915400 -127.61516 -127.61516 -0.09426439 -0.22013167 -0.023918446 -0.038743059 -127.61516 0 1915500 -127.61516 -127.61516 0.051620391 -0.032357602 -0.023629466 0.21084824 -127.61516 0 1915600 -127.61516 -127.61516 8.0334156e-05 0.00033145201 0.0009540726 -0.0010445221 -127.61516 0 1915700 -127.61516 -127.61516 3.5365581e-06 5.6847875e-05 -5.9207844e-06 -4.0317416e-05 -127.61516 0 1915800 -127.61516 -127.61516 1.0792447e-08 2.168175e-07 8.5399501e-08 -2.6983966e-07 -127.61516 0 1915828 -127.61516 -127.61516 -8.6563347e-08 -2.1320135e-08 -9.1655764e-08 -1.4671414e-07 -127.61516 0 Loop time of 2.82289 on 1 procs for 1032 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 = -127.60403107 -127.61516494 -127.61516494 Force two-norm initial, final = 1.35896 3.61769e-10 Force max component initial, final = 1.32483 3.02319e-10 Final line search alpha, max atom move = 1 3.02319e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1874 | 2.1874 | 2.1874 | 0.0 | 77.49 Neigh | 0.21444 | 0.21444 | 0.21444 | 0.0 | 7.60 Comm | 0.12543 | 0.12543 | 0.12543 | 0.0 | 4.44 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.04 Other | | 0.2942 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51779 ave 51779 max 51779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51779 Ave neighs/atom = 446.371 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915828 -127.70546 -127.70546 -228.40694 -21.520385 13.582831 -677.28325 -127.70546 0 1915900 -127.71773 -127.71773 8.6849537 11.805754 5.3528748 8.8962323 -127.71773 0 1916000 -127.71811 -127.71811 0.34932952 0.44766643 0.28071446 0.31960766 -127.71811 0 1916100 -127.71811 -127.71811 0.70680706 1.0374017 1.3491228 -0.26610327 -127.71811 0 1916200 -127.71812 -127.71812 -0.0047433589 0.42101062 -0.18531315 -0.24992754 -127.71812 0 1916300 -127.71812 -127.71812 -0.024901069 -0.031875778 0.014382406 -0.057209834 -127.71812 0 1916400 -127.71812 -127.71812 0.00066350893 -0.00094312748 0.0017502586 0.0011833957 -127.71812 0 1916500 -127.71812 -127.71812 0.0025057809 0.00064570711 0.0052673438 0.0016042919 -127.71812 0 1916600 -127.71812 -127.71812 1.8980636e-05 2.8963239e-05 3.2717326e-05 -4.7386574e-06 -127.71812 0 1916700 -127.71812 -127.71812 -2.1551385e-08 -9.241265e-08 3.901303e-07 -3.6237181e-07 -127.71812 0 1916779 -127.71812 -127.71812 3.6491183e-08 6.8168757e-08 6.9747068e-08 -2.8442277e-08 -127.71812 0 Loop time of 2.11544 on 1 procs for 951 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 = -127.705455365 -127.718116474 -127.718116474 Force two-norm initial, final = 1.43271 2.10076e-10 Force max component initial, final = 1.39471 1.43545e-10 Final line search alpha, max atom move = 1 1.43545e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6115 | 1.6115 | 1.6115 | 0.0 | 76.18 Neigh | 0.16438 | 0.16438 | 0.16438 | 0.0 | 7.77 Comm | 0.061482 | 0.061482 | 0.061482 | 0.0 | 2.91 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.04 Other | | 0.277 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51747 ave 51747 max 51747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51747 Ave neighs/atom = 446.095 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916779 -127.81221 -127.81221 -236.23564 -46.661079 24.813844 -686.85968 -127.81221 0 1916800 -127.82391 -127.82391 -140.34527 -26.670002 -248.64314 -145.72267 -127.82391 0 1916900 -127.82535 -127.82535 -0.49588585 -1.4910734 0.15288719 -0.14947132 -127.82535 0 1917000 -127.8254 -127.8254 -0.61139241 -0.29509794 0.48864873 -2.027728 -127.8254 0 1917100 -127.8254 -127.8254 0.25533203 -0.32744764 1.2075095 -0.1140658 -127.8254 0 1917200 -127.8254 -127.8254 0.14294017 0.32129448 -0.012083543 0.11960956 -127.8254 0 1917300 -127.8254 -127.8254 0.16469593 0.25646334 0.17287807 0.064746371 -127.8254 0 1917400 -127.8254 -127.8254 0.038332697 0.054493678 0.057011249 0.0034931644 -127.8254 0 1917500 -127.8254 -127.8254 0.00083569688 -0.0063922796 -0.0059016475 0.014801018 -127.8254 0 1917600 -127.8254 -127.8254 0.00723732 -0.0018162466 0.0088367172 0.014691489 -127.8254 0 1917700 -127.8254 -127.8254 -0.0084945313 -0.0079483404 -0.002334093 -0.015201161 -127.8254 0 1917800 -127.8254 -127.8254 -0.00020748158 -0.0010703822 0.00027811507 0.00016982236 -127.8254 0 1917900 -127.8254 -127.8254 -0.00010005138 -0.00014985647 -0.00016813352 1.7835848e-05 -127.8254 0 1918000 -127.8254 -127.8254 -1.3614628e-07 -1.1887174e-07 -5.3508327e-07 2.4551617e-07 -127.8254 0 1918100 -127.8254 -127.8254 -4.8308565e-09 -1.1101756e-07 2.6273249e-07 -1.6620749e-07 -127.8254 0 1918200 -127.8254 -127.8254 5.6550443e-09 6.275164e-09 3.0230109e-09 7.6669579e-09 -127.8254 0 1918292 -127.8254 -127.8254 3.8665497e-10 6.079028e-10 -3.2520621e-10 8.7726832e-10 -127.8254 0 Loop time of 3.69148 on 1 procs for 1513 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.812210193 -127.825402317 -127.825402317 Force two-norm initial, final = 1.45604 2.63472e-12 Force max component initial, final = 1.41353 1.80555e-12 Final line search alpha, max atom move = 1 1.80555e-12 Iterations, force evaluations = 1513 3026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0564 | 3.0564 | 3.0564 | 0.0 | 82.80 Neigh | 0.12325 | 0.12325 | 0.12325 | 0.0 | 3.34 Comm | 0.099591 | 0.099591 | 0.099591 | 0.0 | 2.70 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.01 Modify | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.04 Other | | 0.4102 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 Neighbor list builds = 130 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918292 -127.91713 -127.91713 -225.49615 -78.636161 45.714853 -643.56715 -127.91713 0 1918300 -127.9251 -127.9251 24.820049 24.897321 26.415735 23.147092 -127.9251 0 1918400 -127.92867 -127.92867 -48.875068 -92.232333 -78.333631 23.940761 -127.92867 0 1918500 -127.92902 -127.92902 0.81465495 0.094608154 2.1520754 0.19728132 -127.92902 0 1918600 -127.92902 -127.92902 -0.6720836 -0.57494503 -0.83213505 -0.6091707 -127.92902 0 1918700 -127.92903 -127.92903 0.043850352 -0.094822177 0.81497564 -0.58860241 -127.92903 0 1918800 -127.92903 -127.92903 0.032085999 0.042563736 0.042805499 0.010888762 -127.92903 0 1918900 -127.92903 -127.92903 2.5854261e-06 -3.4502795e-05 4.4498873e-05 -2.2397994e-06 -127.92903 0 1919000 -127.92903 -127.92903 -8.9105076e-08 -8.097657e-06 -5.8860317e-06 1.3716373e-05 -127.92903 0 1919100 -127.92903 -127.92903 7.8421453e-09 6.5093268e-09 8.5056868e-09 8.5114222e-09 -127.92903 0 1919200 -127.92903 -127.92903 1.7972134e-08 1.644894e-08 1.8065448e-08 1.9402015e-08 -127.92903 0 1919281 -127.92903 -127.92903 2.4787904e-09 3.1122067e-09 4.0653098e-10 3.9176334e-09 -127.92903 0 Loop time of 2.03306 on 1 procs for 989 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 = -127.917127132 -127.929025083 -127.929025083 Force two-norm initial, final = 1.37419 1.08115e-11 Force max component initial, final = 1.32361 8.05824e-12 Final line search alpha, max atom move = 1 8.05824e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5936 | 1.5936 | 1.5936 | 0.0 | 78.38 Neigh | 0.20354 | 0.20354 | 0.20354 | 0.0 | 10.01 Comm | 0.086437 | 0.086437 | 0.086437 | 0.0 | 4.25 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.05 Other | | 0.1483 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 Neighbor list builds = 130 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919281 -128.00926 -128.00926 -195.15857 -115.0029 74.730801 -545.20361 -128.00926 0 1919300 -128.01666 -128.01666 8.0398955 -17.89518 21.291644 20.723222 -128.01666 0 1919400 -128.0178 -128.0178 -2.7154112 -2.9555915 -2.3660442 -2.8245979 -128.0178 0 1919500 -128.01782 -128.01782 0.58035525 0.15880986 1.419742 0.16251386 -128.01782 0 1919600 -128.01782 -128.01782 -0.0030794905 -0.41094446 0.32953943 0.072166559 -128.01782 0 1919700 -128.01783 -128.01783 -0.042036996 0.0055717454 -0.1712272 0.039544463 -128.01783 0 1919800 -128.01783 -128.01783 -0.15785805 -0.38586481 -0.0880167 0.00030734568 -128.01783 0 1919900 -128.01783 -128.01783 -0.016781177 -0.051133371 -0.0026648547 0.0034546942 -128.01783 0 1920000 -128.01783 -128.01783 0.00077874187 0.00051071546 0.0014365649 0.00038894526 -128.01783 0 1920100 -128.01783 -128.01783 2.5926816e-05 -0.00014756568 7.1117568e-05 0.00015422856 -128.01783 0 1920200 -128.01783 -128.01783 5.0035119e-07 8.0247082e-06 -4.6502698e-06 -1.8733848e-06 -128.01783 0 1920300 -128.01783 -128.01783 3.4856214e-09 1.8395489e-08 -7.3975229e-08 6.6036604e-08 -128.01783 0 1920400 -128.01783 -128.01783 -9.2517744e-08 -1.08405e-07 -9.539637e-08 -7.3751861e-08 -128.01783 0 1920500 -128.01783 -128.01783 -7.9839912e-09 1.7021849e-08 -1.9834143e-08 -2.1139679e-08 -128.01783 0 1920524 -128.01783 -128.01783 1.3497252e-09 6.6360069e-10 1.9997384e-09 1.3858366e-09 -128.01783 0 Loop time of 2.59378 on 1 procs for 1243 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 = -128.009258161 -128.017825602 -128.017825602 Force two-norm initial, final = 1.18771 5.68036e-12 Force max component initial, final = 1.12067 4.10811e-12 Final line search alpha, max atom move = 1 4.10811e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0772 | 2.0772 | 2.0772 | 0.0 | 80.09 Neigh | 0.18738 | 0.18738 | 0.18738 | 0.0 | 7.22 Comm | 0.098617 | 0.098617 | 0.098617 | 0.0 | 3.80 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.05 Other | | 0.229 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 1920524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920524 -128.07549 -128.07549 -145.88636 -154.21346 106.16134 -389.60696 -128.07549 0 1920600 -128.07965 -128.07965 26.819431 27.971785 26.992432 25.494076 -128.07965 0 1920700 -128.07971 -128.07971 -8.7105348 -4.4919922 -15.328202 -6.3114102 -128.07971 0 1920800 -128.07971 -128.07971 0.082560824 -0.02444364 0.3197632 -0.047637085 -128.07971 0 1920900 -128.07971 -128.07971 -0.0032454904 0.0034335544 7.1932033e-05 -0.013241958 -128.07971 0 1921000 -128.07971 -128.07971 0.081792678 0.029325726 0.080947931 0.13510438 -128.07971 0 1921100 -128.07971 -128.07971 -0.024415074 -0.018931175 0.0091013378 -0.063415385 -128.07971 0 1921200 -128.07971 -128.07971 -0.016213317 -0.025602807 -0.033999215 0.01096207 -128.07971 0 1921300 -128.07971 -128.07971 0.0002932751 0.00096553475 -0.00027503692 0.00018932746 -128.07971 0 1921400 -128.07971 -128.07971 3.1312314e-05 -2.778879e-05 7.895272e-05 4.2773012e-05 -128.07971 0 1921410 -128.07971 -128.07971 1.383993e-05 0.00010882833 -4.4537886e-05 -2.2770651e-05 -128.07971 0 Loop time of 2.3007 on 1 procs for 886 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 = -128.0754873 -128.079709385 -128.079709385 Force two-norm initial, final = 0.909239 2.46389e-07 Force max component initial, final = 0.800468 2.23547e-07 Final line search alpha, max atom move = 1 2.23547e-07 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8312 | 1.8312 | 1.8312 | 0.0 | 79.59 Neigh | 0.12052 | 0.12052 | 0.12052 | 0.0 | 5.24 Comm | 0.058969 | 0.058969 | 0.058969 | 0.0 | 2.56 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.04 Other | | 0.2888 | | | 12.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51890 ave 51890 max 51890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51890 Ave neighs/atom = 447.328 Neighbor list builds = 111 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 : 1921410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921410 -128.1063 -128.1063 -64.278009 -166.54951 144.70162 -170.98614 -128.1063 0 1921500 -128.10716 -128.10716 1.682183 1.3267688 0.38552282 3.3342574 -128.10716 0 1921600 -128.10717 -128.10717 0.20205075 -0.034536945 0.14001383 0.50067535 -128.10717 0 1921700 -128.10717 -128.10717 -0.092246884 0.47419794 -0.26230076 -0.48863783 -128.10717 0 1921800 -128.10717 -128.10717 0.015729669 -0.018548069 -0.0016125104 0.067349587 -128.10717 0 1921900 -128.10717 -128.10717 0.012088546 0.02878324 -0.0083306418 0.01581304 -128.10717 0 1922000 -128.10717 -128.10717 0.0077840676 0.00087772867 0.016780976 0.005693498 -128.10717 0 1922100 -128.10717 -128.10717 -0.006603145 -0.010884042 -0.0053980576 -0.0035273353 -128.10717 0 1922200 -128.10717 -128.10717 0.00083553882 5.6831529e-05 0.00040791844 0.0020418665 -128.10717 0 1922300 -128.10717 -128.10717 8.2004842e-06 1.9999224e-05 2.9534631e-06 1.6487654e-06 -128.10717 0 1922318 -128.10717 -128.10717 2.9102977e-08 1.4622659e-07 5.1996873e-07 -5.7888639e-07 -128.10717 0 Loop time of 2.4869 on 1 procs for 908 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 = -128.106297284 -128.10717488 -128.10717488 Force two-norm initial, final = 0.580037 2.78402e-09 Force max component initial, final = 0.351187 1.18902e-09 Final line search alpha, max atom move = 1 1.18902e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9394 | 1.9394 | 1.9394 | 0.0 | 77.98 Neigh | 0.18977 | 0.18977 | 0.18977 | 0.0 | 7.63 Comm | 0.11484 | 0.11484 | 0.11484 | 0.0 | 4.62 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.04 Other | | 0.2416 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1922318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922318 -128.10136 -128.10136 13.560549 -168.1103 170.51034 38.281602 -128.10136 0 1922400 -128.10149 -128.10149 -0.13869656 -0.33569159 -0.091160417 0.010762328 -128.10149 0 1922500 -128.10149 -128.10149 -0.18178149 -0.10038732 -0.20145019 -0.24350695 -128.10149 0 1922600 -128.10149 -128.10149 -0.012252358 -0.03858572 -0.023996624 0.025825269 -128.10149 0 1922700 -128.10149 -128.10149 -0.00085079953 0.0011458532 0.0044046951 -0.0081029469 -128.10149 0 1922800 -128.10149 -128.10149 -5.6690693e-05 -5.2918427e-05 -6.5421661e-05 -5.173199e-05 -128.10149 0 1922900 -128.10149 -128.10149 -1.2650376e-08 -4.2564673e-08 -1.8172902e-08 2.2786446e-08 -128.10149 0 1922919 -128.10149 -128.10149 -1.0562429e-07 -1.3443178e-07 -1.2473788e-07 -5.7703196e-08 -128.10149 0 Loop time of 1.38531 on 1 procs for 601 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 = -128.101362159 -128.101491198 -128.101491198 Force two-norm initial, final = 0.498372 4.11617e-10 Force max component initial, final = 0.350164 2.76153e-10 Final line search alpha, max atom move = 1 2.76153e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1695 | 1.1695 | 1.1695 | 0.0 | 84.42 Neigh | 0.027562 | 0.027562 | 0.027562 | 0.0 | 1.99 Comm | 0.053365 | 0.053365 | 0.053365 | 0.0 | 3.85 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.05 Other | | 0.134 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51850 ave 51850 max 51850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51850 Ave neighs/atom = 446.983 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 : 1922919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922919 -128.11834 -128.11834 -40.172536 -7.1831369 -5.1645564 -108.16992 -128.11834 0 1923000 -128.11865 -128.11865 3.2968761 1.9283223 6.9702886 0.99201747 -128.11865 0 1923100 -128.11866 -128.11866 0.002372621 0.056543896 -0.084165265 0.034739232 -128.11866 0 1923200 -128.11866 -128.11866 -0.15788904 -0.088850995 -0.090759149 -0.29405697 -128.11866 0 1923300 -128.11866 -128.11866 0.0071496958 -0.23427668 0.17355667 0.082169105 -128.11866 0 1923400 -128.11866 -128.11866 0.0005591644 0.00090348474 0.00067828868 9.5719777e-05 -128.11866 0 1923500 -128.11866 -128.11866 -0.00010260827 -0.00019283565 -0.00011165606 -3.3331023e-06 -128.11866 0 1923600 -128.11866 -128.11866 9.1545931e-07 -1.7758428e-05 5.1465789e-05 -3.0960983e-05 -128.11866 0 1923700 -128.11866 -128.11866 -9.1034701e-08 -4.9265074e-08 -8.2367789e-08 -1.4147124e-07 -128.11866 0 1923720 -128.11866 -128.11866 -6.2671545e-09 -2.8407948e-09 -8.2167232e-09 -7.7439454e-09 -128.11866 0 Loop time of 2.14314 on 1 procs for 801 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 = -128.118336781 -128.118656974 -128.118656974 Force two-norm initial, final = 0.229801 3.0039e-11 Force max component initial, final = 0.222146 1.68727e-11 Final line search alpha, max atom move = 1 1.68727e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6732 | 1.6732 | 1.6732 | 0.0 | 78.07 Neigh | 0.21066 | 0.21066 | 0.21066 | 0.0 | 9.83 Comm | 0.068109 | 0.068109 | 0.068109 | 0.0 | 3.18 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.05 Other | | 0.1898 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1923720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923720 -128.09104 -128.09104 66.09658 -162.13422 185.13952 175.28444 -128.09104 0 1923800 -128.0919 -128.0919 -1.5481119 -2.707145 -1.5567134 -0.38047745 -128.0919 0 1923900 -128.09192 -128.09192 -0.23724198 -0.29088942 -0.22611756 -0.19471896 -128.09192 0 1924000 -128.09192 -128.09192 0.004968576 0.097324492 0.32453064 -0.4069494 -128.09192 0 1924100 -128.09192 -128.09192 0.0070671148 -0.1063429 0.030322256 0.097221984 -128.09192 0 1924200 -128.09192 -128.09192 0.00075179638 0.0036442394 -0.004431123 0.0030422727 -128.09192 0 1924284 -128.09192 -128.09192 -0.0010168601 -1.0653436e-05 -0.00086804262 -0.0021718843 -128.09192 0 Loop time of 1.53107 on 1 procs for 564 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 = -128.091042179 -128.091916835 -128.091916835 Force two-norm initial, final = 0.627073 4.81993e-06 Force max component initial, final = 0.380186 4.4598e-06 Final line search alpha, max atom move = 1 4.4598e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2048 | 1.2048 | 1.2048 | 0.0 | 78.69 Neigh | 0.097883 | 0.097883 | 0.097883 | 0.0 | 6.39 Comm | 0.050825 | 0.050825 | 0.050825 | 0.0 | 3.32 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.04 Other | | 0.1768 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1924284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924284 -128.0496 -128.0496 107.12604 -132.21173 179.02015 274.5697 -128.0496 0 1924300 -128.05116 -128.05116 28.69014 40.731137 -34.352057 79.691341 -128.05116 0 1924400 -128.05151 -128.05151 2.3495442 4.8164005 1.7838258 0.44840644 -128.05151 0 1924500 -128.05151 -128.05151 0.18453086 0.19261231 0.099303102 0.26167716 -128.05151 0 1924600 -128.05151 -128.05151 0.078831736 0.076151652 0.066027536 0.094316021 -128.05151 0 1924700 -128.05151 -128.05151 0.0010124201 -0.00028943843 0.0032468864 7.9812311e-05 -128.05151 0 1924800 -128.05151 -128.05151 0.00019385848 0.00052813687 0.0001221695 -6.8730922e-05 -128.05151 0 1924900 -128.05151 -128.05151 2.2785178e-07 -4.79392e-08 2.997907e-07 4.3170385e-07 -128.05151 0 1924916 -128.05151 -128.05151 8.5020291e-07 -1.7687283e-06 -1.3327104e-05 1.7646441e-05 -128.05151 0 Loop time of 1.95915 on 1 procs for 632 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 = -128.049602883 -128.051510398 -128.051510398 Force two-norm initial, final = 0.739202 4.5601e-08 Force max component initial, final = 0.563903 3.624e-08 Final line search alpha, max atom move = 1 3.624e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4396 | 1.4396 | 1.4396 | 0.0 | 73.48 Neigh | 0.21131 | 0.21131 | 0.21131 | 0.0 | 10.79 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 6.75 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.04 Other | | 0.1749 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51906 ave 51906 max 51906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51906 Ave neighs/atom = 447.466 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924916 -128.00527 -128.00527 116.75539 -112.565 159.01631 303.81485 -128.00527 0 1925000 -128.00745 -128.00745 10.963407 4.0174545 22.142496 6.7302708 -128.00745 0 1925100 -128.00753 -128.00753 0.69654511 1.9011679 0.46416382 -0.27569636 -128.00753 0 1925200 -128.00754 -128.00754 -0.040804338 -0.25944271 0.34869397 -0.21166428 -128.00754 0 1925300 -128.00754 -128.00754 0.010933853 0.043052733 -0.034235868 0.023984696 -128.00754 0 1925400 -128.00754 -128.00754 0.0011745388 0.0026984261 -0.0026905151 0.0035157054 -128.00754 0 1925500 -128.00754 -128.00754 1.4362279e-05 0.00015169763 -2.9704812e-05 -7.8905984e-05 -128.00754 0 1925600 -128.00754 -128.00754 2.4162602e-06 2.5196157e-06 2.5953129e-07 4.4696335e-06 -128.00754 0 1925689 -128.00754 -128.00754 3.0666781e-08 -9.6463886e-09 4.8094171e-08 5.355256e-08 -128.00754 0 Loop time of 1.96648 on 1 procs for 773 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 = -128.005267159 -128.007535448 -128.007535448 Force two-norm initial, final = 0.75707 1.51547e-10 Force max component initial, final = 0.624098 1.10002e-10 Final line search alpha, max atom move = 1 1.10002e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4465 | 1.4465 | 1.4465 | 0.0 | 73.56 Neigh | 0.27703 | 0.27703 | 0.27703 | 0.0 | 14.09 Comm | 0.082521 | 0.082521 | 0.082521 | 0.0 | 4.20 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.05 Other | | 0.1593 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51882 ave 51882 max 51882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51882 Ave neighs/atom = 447.259 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 : 1925689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925689 -127.96493 -127.96493 106.47548 -89.154985 129.04534 279.53608 -127.96493 0 1925700 -127.96646 -127.96646 -26.130204 -38.492099 10.796832 -50.695345 -127.96646 0 1925800 -127.96684 -127.96684 -1.047286 -6.4979702 -0.49459022 3.8507023 -127.96684 0 1925900 -127.96685 -127.96685 0.16527355 0.30998822 -0.10062611 0.28645853 -127.96685 0 1926000 -127.96685 -127.96685 0.023815798 -0.0036179069 0.18757471 -0.11250941 -127.96685 0 1926100 -127.96685 -127.96685 0.0014265275 -0.00030164899 -0.0074886065 0.012069838 -127.96685 0 1926200 -127.96685 -127.96685 3.8267575e-06 1.9657284e-05 6.5620046e-06 -1.4739016e-05 -127.96685 0 1926300 -127.96685 -127.96685 -8.4649622e-09 6.2120432e-07 -5.9812502e-07 -4.8474186e-08 -127.96685 0 1926370 -127.96685 -127.96685 7.2347775e-09 2.2074958e-09 1.2986098e-08 6.5107387e-09 -127.96685 0 Loop time of 1.72264 on 1 procs for 681 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 = -127.964934798 -127.966848855 -127.966848855 Force two-norm initial, final = 0.673695 3.62599e-11 Force max component initial, final = 0.57436 2.66863e-11 Final line search alpha, max atom move = 1 2.66863e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3025 | 1.3025 | 1.3025 | 0.0 | 75.61 Neigh | 0.15022 | 0.15022 | 0.15022 | 0.0 | 8.72 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 6.21 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.05 Other | | 0.1619 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51874 ave 51874 max 51874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51874 Ave neighs/atom = 447.19 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 : 1926370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926370 -127.93216 -127.93216 87.142453 -65.062876 97.959441 228.53079 -127.93216 0 1926400 -127.93337 -127.93337 -7.4390783 -10.634079 -2.8677539 -8.8154019 -127.93337 0 1926500 -127.93344 -127.93344 -0.53670918 -2.8130771 -1.3914452 2.5943947 -127.93344 0 1926600 -127.93345 -127.93345 0.10734881 0.2810537 0.059303245 -0.0183105 -127.93345 0 1926700 -127.93345 -127.93345 0.024296675 0.056845591 0.050345851 -0.034301416 -127.93345 0 1926800 -127.93345 -127.93345 0.0017485279 -0.0014633759 0.0039057809 0.0028031788 -127.93345 0 1926900 -127.93345 -127.93345 -6.6397281e-05 0.00010905431 -0.00013496986 -0.0001732763 -127.93345 0 1927000 -127.93345 -127.93345 -2.4570859e-07 -2.6724899e-06 -1.9395472e-06 3.8749113e-06 -127.93345 0 Loop time of 1.77119 on 1 procs for 630 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 = -127.932163415 -127.933448618 -127.933448618 Force two-norm initial, final = 0.54073 1.20929e-08 Force max component initial, final = 0.469661 7.96322e-09 Final line search alpha, max atom move = 1 7.96322e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3926 | 1.3926 | 1.3926 | 0.0 | 78.63 Neigh | 0.10755 | 0.10755 | 0.10755 | 0.0 | 6.07 Comm | 0.088761 | 0.088761 | 0.088761 | 0.0 | 5.01 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.04 Other | | 0.1813 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51842 ave 51842 max 51842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51842 Ave neighs/atom = 446.914 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 : 1927000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927000 -127.90908 -127.90908 62.535031 -43.424501 66.851317 164.17828 -127.90908 0 1927100 -127.90973 -127.90973 -1.6426523 -1.4008882 -3.2450308 -0.28203786 -127.90973 0 1927200 -127.90974 -127.90974 -0.048938412 0.014792616 0.37991257 -0.54152042 -127.90974 0 1927300 -127.90974 -127.90974 0.07718139 -0.039086988 0.33014779 -0.059516627 -127.90974 0 1927400 -127.90974 -127.90974 -0.0030481727 -0.052135799 0.062559799 -0.019568519 -127.90974 0 1927500 -127.90974 -127.90974 -0.0099243089 -0.019663792 -0.044071667 0.033962533 -127.90974 0 1927600 -127.90974 -127.90974 -9.2819464e-05 0.001186584 0.0077523165 -0.0092173589 -127.90974 0 1927700 -127.90974 -127.90974 6.9263846e-05 0.00010856485 -0.0006576389 0.00075686559 -127.90974 0 1927800 -127.90974 -127.90974 2.3100939e-05 8.1281773e-06 -1.3980781e-06 6.2572719e-05 -127.90974 0 1927900 -127.90974 -127.90974 1.400652e-07 1.2647862e-07 1.460813e-07 1.4763569e-07 -127.90974 0 1928000 -127.90974 -127.90974 -1.4017471e-09 -6.333989e-09 1.0211876e-08 -8.0831285e-09 -127.90974 0 1928058 -127.90974 -127.90974 1.3065848e-10 2.1076718e-10 3.0833699e-10 -1.2712872e-10 -127.90974 0 Loop time of 2.86696 on 1 procs for 1058 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 = -127.909080067 -127.909735682 -127.909735682 Force two-norm initial, final = 0.383963 1.86249e-12 Force max component initial, final = 0.337469 6.33856e-13 Final line search alpha, max atom move = 1 6.33856e-13 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3241 | 2.3241 | 2.3241 | 0.0 | 81.07 Neigh | 0.071583 | 0.071583 | 0.071583 | 0.0 | 2.50 Comm | 0.096991 | 0.096991 | 0.096991 | 0.0 | 3.38 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.04 Other | | 0.3727 | | | 13.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928058 -127.89675 -127.89675 32.924775 -22.234346 33.653614 87.355057 -127.89675 0 1928100 -127.89692 -127.89692 2.2825829 8.3429515 -0.20149367 -1.293709 -127.89692 0 1928200 -127.89694 -127.89694 0.88020928 0.93929385 -0.45210318 2.1534372 -127.89694 0 1928300 -127.89694 -127.89694 -0.051104102 -0.18685021 0.010894995 0.022642909 -127.89694 0 1928400 -127.89694 -127.89694 -0.065299966 -0.043566524 -0.078607077 -0.073726298 -127.89694 0 1928500 -127.89694 -127.89694 -6.9513595e-05 -3.565362e-05 -0.0001087886 -6.4098567e-05 -127.89694 0 1928600 -127.89694 -127.89694 -3.3660781e-08 -1.1203501e-07 -4.5690757e-08 5.6743427e-08 -127.89694 0 1928673 -127.89694 -127.89694 8.983456e-10 2.40449e-09 4.5861001e-10 -1.6806319e-10 -127.89694 0 Loop time of 1.82209 on 1 procs for 615 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 = -127.896750106 -127.896941983 -127.896941983 Force two-norm initial, final = 0.20266 6.45108e-12 Force max component initial, final = 0.179582 4.94354e-12 Final line search alpha, max atom move = 1 4.94354e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 78.13 Neigh | 0.12255 | 0.12255 | 0.12255 | 0.0 | 6.73 Comm | 0.065061 | 0.065061 | 0.065061 | 0.0 | 3.57 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.03 Other | | 0.21 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51954 ave 51954 max 51954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51954 Ave neighs/atom = 447.879 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 : 1928673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928673 -127.89551 -127.89551 3.0112897 -4.6319161 3.6699538 9.9958313 -127.89551 0 1928700 -127.89551 -127.89551 -0.038807296 -0.18259202 0.1011464 -0.034976268 -127.89551 0 1928800 -127.89551 -127.89551 0.26689037 0.076493588 -0.011938043 0.73611558 -127.89551 0 1928900 -127.89551 -127.89551 0.070556173 0.01764437 0.18021847 0.013805673 -127.89551 0 1929000 -127.89551 -127.89551 0.013632576 -0.053769372 0.028375989 0.066291113 -127.89551 0 1929100 -127.89551 -127.89551 0.017008342 0.024116586 0.0069785476 0.019929893 -127.89551 0 1929134 -127.89551 -127.89551 0.00018363697 0.00016301781 0.00011727345 0.00027061967 -127.89551 0 Loop time of 1.04664 on 1 procs for 461 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 = -127.895508894 -127.895511775 -127.895511775 Force two-norm initial, final = 0.0244998 6.94264e-07 Force max component initial, final = 0.0205506 5.56371e-07 Final line search alpha, max atom move = 1 5.56371e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89544 | 0.89544 | 0.89544 | 0.0 | 85.55 Neigh | 0.0035012 | 0.0035012 | 0.0035012 | 0.0 | 0.33 Comm | 0.02457 | 0.02457 | 0.02457 | 0.0 | 2.35 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.016151 | 0.016151 | 0.016151 | 0.0 | 1.54 Other | | 0.1069 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929134 -127.90536 -127.90536 -24.363533 16.468095 -24.717673 -64.841021 -127.90536 0 1929200 -127.90546 -127.90546 -3.4698332 -2.6192947 -1.3568696 -6.4333352 -127.90546 0 1929300 -127.90547 -127.90547 0.8433673 0.17001639 2.0076101 0.35247546 -127.90547 0 1929400 -127.90547 -127.90547 -0.22180408 -0.77034062 -0.07183708 0.17676547 -127.90547 0 1929500 -127.90547 -127.90547 0.10184101 0.31254229 0.32952738 -0.33654665 -127.90547 0 1929600 -127.90547 -127.90547 -0.011155301 -0.015282564 -0.004940791 -0.013242547 -127.90547 0 1929700 -127.90547 -127.90547 -1.97103e-05 -8.8922825e-06 2.8262673e-05 -7.8501289e-05 -127.90547 0 1929788 -127.90547 -127.90547 -6.9102165e-07 7.1586927e-07 -1.5426853e-06 -1.2462489e-06 -127.90547 0 Loop time of 1.39016 on 1 procs for 654 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 = -127.905361824 -127.905468692 -127.905468692 Force two-norm initial, final = 0.150128 4.81825e-09 Force max component initial, final = 0.133309 3.17151e-09 Final line search alpha, max atom move = 1 3.17151e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1339 | 1.1339 | 1.1339 | 0.0 | 81.57 Neigh | 0.094112 | 0.094112 | 0.094112 | 0.0 | 6.77 Comm | 0.042808 | 0.042808 | 0.042808 | 0.0 | 3.08 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.04 Other | | 0.1185 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51997 ave 51997 max 51997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51997 Ave neighs/atom = 448.25 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 : 1929788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929788 -127.92602 -127.92602 -53.126247 34.955195 -54.49929 -139.83465 -127.92602 0 1929800 -127.92642 -127.92642 -11.774393 -24.175757 -21.856626 10.709203 -127.92642 0 1929900 -127.9265 -127.9265 0.13823851 -0.48701828 -0.27894049 1.1806743 -127.9265 0 1930000 -127.92651 -127.92651 0.13912209 0.058829095 -0.13044244 0.48897961 -127.92651 0 1930100 -127.92651 -127.92651 -0.010278677 0.08952061 -0.069152388 -0.051204254 -127.92651 0 1930200 -127.92651 -127.92651 0.2745063 0.27675963 0.29203804 0.25472123 -127.92651 0 1930300 -127.92651 -127.92651 0.00069858647 0.00053775297 0.00080556631 0.00075244013 -127.92651 0 1930400 -127.92651 -127.92651 8.5287795e-05 6.5691266e-05 0.00010768556 8.248656e-05 -127.92651 0 1930500 -127.92651 -127.92651 3.2335023e-08 4.4181191e-07 -4.3152682e-07 8.6719986e-08 -127.92651 0 1930600 -127.92651 -127.92651 1.2717182e-08 8.2621075e-09 1.7258518e-08 1.2630919e-08 -127.92651 0 1930690 -127.92651 -127.92651 -3.9008712e-10 -6.2415224e-10 -3.5033907e-10 -1.9577004e-10 -127.92651 0 Loop time of 1.61312 on 1 procs for 902 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 = -127.926021314 -127.926510474 -127.926510474 Force two-norm initial, final = 0.324017 2.46984e-12 Force max component initial, final = 0.287475 1.28295e-12 Final line search alpha, max atom move = 1 1.28295e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3102 | 1.3102 | 1.3102 | 0.0 | 81.22 Neigh | 0.080091 | 0.080091 | 0.080091 | 0.0 | 4.96 Comm | 0.08003 | 0.08003 | 0.08003 | 0.0 | 4.96 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.05 Other | | 0.1418 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51997 ave 51997 max 51997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51997 Ave neighs/atom = 448.25 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930690 -127.9567 -127.9567 -73.804794 57.358201 -80.890165 -197.88242 -127.9567 0 1930700 -127.95741 -127.95741 -68.387353 -16.277522 -10.182441 -178.7021 -127.95741 0 1930800 -127.95773 -127.95773 -1.2075591 -3.3599034 -0.27198713 0.0092131276 -127.95773 0 1930900 -127.95774 -127.95774 0.07893318 -0.58136264 0.53711598 0.28104619 -127.95774 0 1931000 -127.95774 -127.95774 -0.025740323 -0.1591399 0.089024516 -0.0071055862 -127.95774 0 1931100 -127.95774 -127.95774 0.24417372 0.18281248 0.56579124 -0.016082552 -127.95774 0 1931200 -127.95774 -127.95774 -0.0036042843 -0.0067212818 -0.002708598 -0.0013829731 -127.95774 0 1931300 -127.95774 -127.95774 2.5824465e-06 -4.9705448e-06 -7.2131322e-06 1.9931017e-05 -127.95774 0 1931400 -127.95774 -127.95774 -1.935328e-07 -1.4896964e-07 -2.2860233e-07 -2.0302644e-07 -127.95774 0 1931500 -127.95774 -127.95774 -5.1148645e-09 9.2274232e-09 -1.9224513e-08 -5.3475037e-09 -127.95774 0 1931600 -127.95774 -127.95774 2.7319106e-10 -1.734478e-09 -4.4132168e-10 2.9953729e-09 -127.95774 0 1931612 -127.95774 -127.95774 2.743249e-10 3.9870856e-10 6.4467096e-10 -2.2040481e-10 -127.95774 0 Loop time of 1.74041 on 1 procs for 922 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 = -127.956696526 -127.957739535 -127.957739535 Force two-norm initial, final = 0.465737 2.95862e-12 Force max component initial, final = 0.406764 1.32501e-12 Final line search alpha, max atom move = 1 1.32501e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3254 | 1.3254 | 1.3254 | 0.0 | 76.15 Neigh | 0.16663 | 0.16663 | 0.16663 | 0.0 | 9.57 Comm | 0.078102 | 0.078102 | 0.078102 | 0.0 | 4.49 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.05 Other | | 0.1692 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52037 ave 52037 max 52037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52037 Ave neighs/atom = 448.595 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 : 1931612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931612 -127.99546 -127.99546 -93.082863 75.505314 -107.96145 -246.79245 -127.99546 0 1931700 -127.99707 -127.99707 -10.432606 -25.592543 13.401801 -19.107075 -127.99707 0 1931800 -127.99711 -127.99711 -0.55957715 2.8664106 -2.9020323 -1.6431097 -127.99711 0 1931900 -127.99711 -127.99711 -0.40948174 -0.24851181 -0.50017339 -0.47976001 -127.99711 0 1932000 -127.99711 -127.99711 0.11456099 0.19128587 -0.003080729 0.15547783 -127.99711 0 1932100 -127.99711 -127.99711 -0.053335759 -0.069690217 -0.026146986 -0.064170073 -127.99711 0 1932200 -127.99711 -127.99711 0.0032814447 0.00078005006 0.0066678518 0.0023964324 -127.99711 0 1932300 -127.99711 -127.99711 3.0806486e-06 2.1561319e-06 3.3654914e-06 3.7203226e-06 -127.99711 0 1932400 -127.99711 -127.99711 3.6370424e-08 9.0617336e-08 6.1367747e-08 -4.287381e-08 -127.99711 0 1932455 -127.99711 -127.99711 -1.8813627e-08 -4.8184116e-09 -3.6092711e-08 -1.5529756e-08 -127.99711 0 Loop time of 1.53962 on 1 procs for 843 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 = -127.995457614 -127.99711026 -127.99711026 Force two-norm initial, final = 0.588302 8.81831e-11 Force max component initial, final = 0.507219 7.41686e-11 Final line search alpha, max atom move = 1 7.41686e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2445 | 1.2445 | 1.2445 | 0.0 | 80.83 Neigh | 0.13292 | 0.13292 | 0.13292 | 0.0 | 8.63 Comm | 0.047158 | 0.047158 | 0.047158 | 0.0 | 3.06 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.05 Other | | 0.114 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52059 ave 52059 max 52059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52059 Ave neighs/atom = 448.784 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932455 -128.039 -128.039 -104.70258 96.508818 -133.63016 -276.98639 -128.039 0 1932500 -128.04094 -128.04094 0.45855822 6.8362803 -8.5606813 3.1000757 -128.04094 0 1932600 -128.04109 -128.04109 -1.7499894 1.5050881 3.4465123 -10.201569 -128.04109 0 1932700 -128.04109 -128.04109 0.27418991 0.29320813 0.69964317 -0.17028156 -128.04109 0 1932800 -128.04109 -128.04109 0.041010957 -0.036897671 0.07227225 0.087658292 -128.04109 0 1932900 -128.04109 -128.04109 0.00020308526 0.00016342113 0.00021019628 0.00023563838 -128.04109 0 1933000 -128.04109 -128.04109 1.1793641e-05 1.259888e-05 3.0440796e-06 1.9737963e-05 -128.04109 0 1933100 -128.04109 -128.04109 2.2706528e-07 4.2126181e-07 1.0335925e-06 -7.7365849e-07 -128.04109 0 1933196 -128.04109 -128.04109 -5.5375259e-10 -4.9756807e-10 -1.1185344e-09 -4.5155325e-11 -128.04109 0 Loop time of 1.59936 on 1 procs for 741 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 = -128.039002325 -128.04108877 -128.04108877 Force two-norm initial, final = 0.676626 3.95988e-12 Force max component initial, final = 0.569159 2.29808e-12 Final line search alpha, max atom move = 1 2.29808e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2605 | 1.2605 | 1.2605 | 0.0 | 78.81 Neigh | 0.14592 | 0.14592 | 0.14592 | 0.0 | 9.12 Comm | 0.058784 | 0.058784 | 0.058784 | 0.0 | 3.68 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.04 Other | | 0.1333 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52110 ave 52110 max 52110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52110 Ave neighs/atom = 449.224 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 : 1933196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933196 -128.08174 -128.08174 -99.217228 120.27972 -156.1395 -261.7919 -128.08174 0 1933200 -128.08234 -128.08234 -63.330022 169.45752 4.4219598 -363.86954 -128.08234 0 1933300 -128.08366 -128.08366 -3.0994613 -0.82208714 -4.3937299 -4.082567 -128.08366 0 1933400 -128.08368 -128.08368 -0.51786506 -0.080798244 -0.63835845 -0.83443848 -128.08368 0 1933500 -128.08368 -128.08368 0.32297516 0.58254837 -0.29594482 0.68232192 -128.08368 0 1933600 -128.08368 -128.08368 0.12984312 -0.054284965 0.41758943 0.026224908 -128.08368 0 1933700 -128.08368 -128.08368 -0.013825622 -0.062765784 0.0055684387 0.015720478 -128.08368 0 1933800 -128.08368 -128.08368 -0.2639362 -0.23270256 -0.22052035 -0.33858569 -128.08368 0 1933900 -128.08368 -128.08368 -0.00058938075 0.016996995 -0.020947477 0.0021823391 -128.08368 0 1934000 -128.08368 -128.08368 -1.8041576e-05 0.00032189257 0.00047624472 -0.00085226202 -128.08368 0 1934100 -128.08368 -128.08368 -1.3551325e-07 -6.3821285e-06 4.9109169e-06 1.0646719e-06 -128.08368 0 1934148 -128.08368 -128.08368 -1.4197776e-09 -1.7465006e-08 1.2731633e-08 4.7403997e-10 -128.08368 0 Loop time of 2.25457 on 1 procs for 952 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 = -128.081743801 -128.083683659 -128.083683659 Force two-norm initial, final = 0.686375 6.17541e-11 Force max component initial, final = 0.537812 3.58644e-11 Final line search alpha, max atom move = 1 3.58644e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8312 | 1.8312 | 1.8312 | 0.0 | 81.22 Neigh | 0.14284 | 0.14284 | 0.14284 | 0.0 | 6.34 Comm | 0.084073 | 0.084073 | 0.084073 | 0.0 | 3.73 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.04 Other | | 0.1952 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 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 : 1934148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934148 -128.11456 -128.11456 -74.781895 144.85569 -171.79161 -197.40977 -128.11456 0 1934200 -128.11566 -128.11566 -2.5213967 -5.3835982 11.520055 -13.700647 -128.11566 0 1934300 -128.11571 -128.11571 0.59938267 0.95368394 0.090978734 0.75348532 -128.11571 0 1934400 -128.11571 -128.11571 -0.12849695 0.30186851 -0.21972536 -0.467634 -128.11571 0 1934500 -128.11571 -128.11571 0.060147585 -0.18952779 0.42258189 -0.052611349 -128.11571 0 1934600 -128.11571 -128.11571 -0.08797453 -0.13929778 -0.043211968 -0.081413845 -128.11571 0 1934665 -128.11571 -128.11571 -0.0012915906 -0.00032436707 -0.00066674758 -0.002883657 -128.11571 0 Loop time of 1.18168 on 1 procs for 517 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 = -128.114563812 -128.11571437 -128.11571437 Force two-norm initial, final = 0.6227 1.85764e-05 Force max component initial, final = 0.405463 5.92308e-06 Final line search alpha, max atom move = 1 5.92308e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85792 | 0.85792 | 0.85792 | 0.0 | 72.60 Neigh | 0.12973 | 0.12973 | 0.12973 | 0.0 | 10.98 Comm | 0.03384 | 0.03384 | 0.03384 | 0.0 | 2.86 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.05 Other | | 0.1595 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52038 ave 52038 max 52038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52038 Ave neighs/atom = 448.603 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 : 1934665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934665 -128.12557 -128.12557 -23.461793 168.49817 -175.95251 -62.931045 -128.12557 0 1934700 -128.12576 -128.12576 -5.4491931 2.9440597 -9.9663372 -9.3253019 -128.12576 0 1934800 -128.12577 -128.12577 -0.11413949 0.042388323 0.26006717 -0.64487395 -128.12577 0 1934900 -128.12577 -128.12577 -0.086368436 -0.25913095 -0.098450609 0.098476245 -128.12577 0 1935000 -128.12577 -128.12577 -0.097727037 -0.098673604 -0.20833415 0.013826647 -128.12577 0 1935100 -128.12577 -128.12577 0.046830801 0.025405352 0.05170338 0.06338367 -128.12577 0 1935200 -128.12577 -128.12577 0.034610508 0.045846405 0.027575385 0.030409734 -128.12577 0 1935300 -128.12577 -128.12577 0.031200759 0.0030149694 0.034207892 0.056379416 -128.12577 0 1935400 -128.12577 -128.12577 -0.016248 -0.005448926 0.0096647519 -0.052959825 -128.12577 0 1935500 -128.12577 -128.12577 -0.0014644268 -0.001751018 -0.0063092048 0.0036669426 -128.12577 0 1935600 -128.12577 -128.12577 -0.00017374354 1.5872523e-05 -9.161685e-05 -0.0004454863 -128.12577 0 1935608 -128.12577 -128.12577 -0.00083235519 -0.00049880139 -0.0010227579 -0.0009755063 -128.12577 0 Loop time of 1.61432 on 1 procs for 943 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 = -128.12557054 -128.125773708 -128.125773708 Force two-norm initial, final = 0.517747 3.11199e-06 Force max component initial, final = 0.361336 2.10078e-06 Final line search alpha, max atom move = 1 2.10078e-06 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3327 | 1.3327 | 1.3327 | 0.0 | 82.56 Neigh | 0.043464 | 0.043464 | 0.043464 | 0.0 | 2.69 Comm | 0.052575 | 0.052575 | 0.052575 | 0.0 | 3.26 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.06 Other | | 0.1843 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 448.621 Neighbor list builds = 42 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 : 1935608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935608 -128.10321 -128.10321 53.705609 182.47033 -165.11805 143.76454 -128.10321 0 1935700 -128.10383 -128.10383 -2.6207869 -4.3315236 -8.396041 4.8652038 -128.10383 0 1935800 -128.10384 -128.10384 -0.36282033 -0.087842745 -0.35326005 -0.64735821 -128.10384 0 1935900 -128.10384 -128.10384 -0.083017144 0.042877261 -0.25108348 -0.040845215 -128.10384 0 1936000 -128.10384 -128.10384 0.0045649009 0.0032212172 0.037097741 -0.026624255 -128.10384 0 1936027 -128.10384 -128.10384 -0.016521401 -0.020339005 -0.012776 -0.016449197 -128.10384 0 Loop time of 1.01197 on 1 procs for 419 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 = -128.10321284 -128.103836938 -128.103836938 Force two-norm initial, final = 0.589988 7.53512e-05 Force max component initial, final = 0.374703 4.17607e-05 Final line search alpha, max atom move = 1 4.17607e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78504 | 0.78504 | 0.78504 | 0.0 | 77.58 Neigh | 0.11563 | 0.11563 | 0.11563 | 0.0 | 11.43 Comm | 0.024406 | 0.024406 | 0.024406 | 0.0 | 2.41 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.04 Other | | 0.08636 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 1936027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936027 -128.04283 -128.04283 145.31174 180.79722 -138.76838 393.90637 -128.04283 0 1936100 -128.04655 -128.04655 -10.562418 -8.6750087 -0.85142977 -22.160815 -128.04655 0 1936200 -128.04666 -128.04666 -0.76181857 0.17921779 -1.0242596 -1.4404139 -128.04666 0 1936300 -128.04667 -128.04667 0.22988225 0.79833949 0.20449743 -0.31319016 -128.04667 0 1936400 -128.04667 -128.04667 -0.033775009 0.30148939 -0.091282579 -0.31153184 -128.04667 0 1936500 -128.04667 -128.04667 0.010997493 0.016814695 0.014289455 0.0018883278 -128.04667 0 1936600 -128.04667 -128.04667 -0.01222575 -0.015653151 -0.017214624 -0.003809476 -128.04667 0 1936700 -128.04667 -128.04667 0.0020948652 0.012822244 0.0024494968 -0.0089871456 -128.04667 0 1936800 -128.04667 -128.04667 -3.474413e-06 5.6283078e-06 -1.1109878e-05 -4.9416687e-06 -128.04667 0 1936807 -128.04667 -128.04667 6.0637918e-07 -1.3362025e-05 1.3385854e-05 1.7953088e-06 -128.04667 0 Loop time of 1.91199 on 1 procs for 780 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 = -128.042825657 -128.046670585 -128.046670585 Force two-norm initial, final = 0.956545 4.85638e-08 Force max component initial, final = 0.808972 2.75046e-08 Final line search alpha, max atom move = 1 2.75046e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4314 | 1.4314 | 1.4314 | 0.0 | 74.86 Neigh | 0.21609 | 0.21609 | 0.21609 | 0.0 | 11.30 Comm | 0.063354 | 0.063354 | 0.063354 | 0.0 | 3.31 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.04 Other | | 0.2001 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52080 ave 52080 max 52080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52080 Ave neighs/atom = 448.966 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 : 1936807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936807 -127.95119 -127.95119 227.64814 157.74004 -104.32838 629.53277 -127.95119 0 1936900 -127.96017 -127.96017 -9.748211 -66.258271 25.642652 11.370986 -127.96017 0 1937000 -127.9603 -127.9603 0.1931494 -0.034207259 -0.17225529 0.78591076 -127.9603 0 1937100 -127.9603 -127.9603 -0.17800258 -0.43586581 -0.14093334 0.042791411 -127.9603 0 1937200 -127.9603 -127.9603 0.0021844921 -0.041570519 0.0052230734 0.042900922 -127.9603 0 1937300 -127.9603 -127.9603 -2.5543878e-05 2.5352618e-05 -0.00013160595 2.9621703e-05 -127.9603 0 1937400 -127.9603 -127.9603 3.3850149e-07 1.5164022e-06 -6.4387355e-07 1.4297584e-07 -127.9603 0 Loop time of 1.56613 on 1 procs for 593 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 = -127.951192214 -127.960301192 -127.960301192 Force two-norm initial, final = 1.38829 4.10133e-09 Force max component initial, final = 1.29324 3.11645e-09 Final line search alpha, max atom move = 1 3.11645e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2833 | 1.2833 | 1.2833 | 0.0 | 81.94 Neigh | 0.13239 | 0.13239 | 0.13239 | 0.0 | 8.45 Comm | 0.039557 | 0.039557 | 0.039557 | 0.0 | 2.53 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.04 Other | | 0.1101 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52018 ave 52018 max 52018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52018 Ave neighs/atom = 448.431 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 : 1937400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937400 -127.84283 -127.84283 283.33563 119.18551 -70.517416 801.33881 -127.84283 0 1937500 -127.85648 -127.85648 -1.1649504 17.185754 -17.308182 -3.3724237 -127.85648 0 1937600 -127.85658 -127.85658 1.9752923 2.9134726 2.0146856 0.99771871 -127.85658 0 1937700 -127.85658 -127.85658 0.24048187 -0.098986186 0.33137153 0.48906026 -127.85658 0 1937800 -127.85658 -127.85658 -0.25425905 -0.23333939 -0.0068453123 -0.52259246 -127.85658 0 1937900 -127.85658 -127.85658 -0.0090137452 -0.043579192 -0.045952664 0.062490621 -127.85658 0 1938000 -127.85658 -127.85658 1.6816702e-05 0.00010278141 -0.00090515549 0.00085282419 -127.85658 0 1938100 -127.85658 -127.85658 -1.3798368e-05 -0.00016053627 -0.0001541495 0.00027329066 -127.85658 0 1938200 -127.85658 -127.85658 -5.6034211e-06 -5.4485986e-06 -5.4979427e-06 -5.8637221e-06 -127.85658 0 1938300 -127.85658 -127.85658 1.045201e-08 1.042241e-08 1.9644077e-08 1.2895423e-09 -127.85658 0 1938334 -127.85658 -127.85658 5.9067469e-10 6.0835308e-11 6.6781907e-10 1.0433697e-09 -127.85658 0 Loop time of 2.04115 on 1 procs for 934 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 = -127.842829181 -127.856579285 -127.856579285 Force two-norm initial, final = 1.71909 3.18669e-12 Force max component initial, final = 1.6469 2.14406e-12 Final line search alpha, max atom move = 1 2.14406e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 72.81 Neigh | 0.24928 | 0.24928 | 0.24928 | 0.0 | 12.21 Comm | 0.074785 | 0.074785 | 0.074785 | 0.0 | 3.66 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.05 Other | | 0.2297 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51978 ave 51978 max 51978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51978 Ave neighs/atom = 448.086 Neighbor list builds = 147 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 : 1938334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938334 -127.73141 -127.73141 305.2043 77.846758 -43.04755 880.81369 -127.73141 0 1938400 -127.747 -127.747 0.31754933 -1.2212579 10.530443 -8.3565369 -127.747 0 1938500 -127.74736 -127.74736 -6.3708547 -18.992207 4.9550555 -5.0754126 -127.74736 0 1938600 -127.74736 -127.74736 -1.1567575 -1.8853657 -1.6055333 0.020626487 -127.74736 0 1938700 -127.74736 -127.74736 -0.013902592 0.004171565 -0.0014768133 -0.044402529 -127.74736 0 1938800 -127.74736 -127.74736 -0.0039639458 -0.0055343518 -0.00027684261 -0.006080643 -127.74736 0 1938886 -127.74736 -127.74736 0.00020253035 -0.0003027178 0.00050994842 0.00040036043 -127.74736 0 Loop time of 1.14511 on 1 procs for 552 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 = -127.731407175 -127.747364744 -127.747364744 Force two-norm initial, final = 1.87184 3.95067e-06 Force max component initial, final = 1.81125 1.04927e-06 Final line search alpha, max atom move = 1 1.04927e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84043 | 0.84043 | 0.84043 | 0.0 | 73.39 Neigh | 0.15616 | 0.15616 | 0.15616 | 0.0 | 13.64 Comm | 0.038198 | 0.038198 | 0.038198 | 0.0 | 3.34 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.05 Other | | 0.1096 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51877 ave 51877 max 51877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51877 Ave neighs/atom = 447.216 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 : 1938886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938886 -127.62578 -127.62578 295.2046 32.710151 -25.067138 877.97079 -127.62578 0 1938900 -127.63852 -127.63852 26.497075 83.176326 143.90366 -147.58876 -127.63852 0 1939000 -127.64128 -127.64128 -3.619381 -12.015288 -0.20910597 1.3662513 -127.64128 0 1939100 -127.64139 -127.64139 -8.2352846 -19.272163 2.4144642 -7.8481554 -127.64139 0 1939200 -127.64139 -127.64139 -0.29727793 -0.52257095 -0.61495713 0.24569429 -127.64139 0 1939300 -127.64139 -127.64139 -0.17884129 -0.11650542 -0.24266346 -0.17735499 -127.64139 0 1939400 -127.64139 -127.64139 -0.0012978306 -0.013633941 0.0044670414 0.0052734082 -127.64139 0 1939500 -127.64139 -127.64139 0.019181533 0.00025301312 0.0072894272 0.05000216 -127.64139 0 1939600 -127.64139 -127.64139 0.0050848099 0.0036275917 0.0072549267 0.0043719112 -127.64139 0 1939700 -127.64139 -127.64139 -4.536551e-06 -5.9081989e-06 -6.8101365e-06 -8.9131752e-07 -127.64139 0 1939800 -127.64139 -127.64139 -4.0234728e-09 1.989419e-08 -2.6730174e-08 -5.2344349e-09 -127.64139 0 1939821 -127.64139 -127.64139 4.868866e-08 -1.1073567e-07 -1.0564897e-07 3.6245063e-07 -127.64139 0 Loop time of 1.73938 on 1 procs for 935 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 = -127.625777844 -127.641390865 -127.641390865 Force two-norm initial, final = 1.85887 8.12213e-10 Force max component initial, final = 1.80654 7.45738e-10 Final line search alpha, max atom move = 1 7.45738e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3075 | 1.3075 | 1.3075 | 0.0 | 75.17 Neigh | 0.18971 | 0.18971 | 0.18971 | 0.0 | 10.91 Comm | 0.060217 | 0.060217 | 0.060217 | 0.0 | 3.46 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.06 Other | | 0.1806 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51821 ave 51821 max 51821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51821 Ave neighs/atom = 446.733 Neighbor list builds = 171 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939821 -127.52983 -127.52983 274.86514 3.4900846 -11.633823 832.73915 -127.52983 0 1939900 -127.5435 -127.5435 -3.149198 -0.99902232 -1.8154175 -6.6331543 -127.5435 0 1940000 -127.54365 -127.54365 0.54052968 0.75998784 0.074504955 0.78709624 -127.54365 0 1940100 -127.54366 -127.54366 0.21685337 -0.44869311 -0.78097382 1.880227 -127.54366 0 1940200 -127.54366 -127.54366 0.14509083 0.34391761 0.15741602 -0.066061131 -127.54366 0 1940300 -127.54366 -127.54366 0.0015864792 -0.010576534 0.0067262164 0.0086097553 -127.54366 0 1940400 -127.54366 -127.54366 2.5452337e-05 -8.8985339e-05 0.00032747992 -0.00016213757 -127.54366 0 1940500 -127.54366 -127.54366 4.6552387e-05 5.6371866e-05 3.3151974e-05 5.0133321e-05 -127.54366 0 1940600 -127.54366 -127.54366 -4.7148137e-09 -3.0502133e-09 5.037229e-10 -1.1597951e-08 -127.54366 0 1940661 -127.54366 -127.54366 3.3928936e-10 5.1724244e-10 2.8838925e-10 2.1223639e-10 -127.54366 0 Loop time of 1.54982 on 1 procs for 840 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 = -127.529826926 -127.543655921 -127.543655921 Force two-norm initial, final = 1.76093 3.52178e-12 Force max component initial, final = 1.71456 1.06575e-12 Final line search alpha, max atom move = 1 1.06575e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1385 | 1.1385 | 1.1385 | 0.0 | 73.46 Neigh | 0.20746 | 0.20746 | 0.20746 | 0.0 | 13.39 Comm | 0.052955 | 0.052955 | 0.052955 | 0.0 | 3.42 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.1498 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51813 ave 51813 max 51813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51813 Ave neighs/atom = 446.664 Neighbor list builds = 148 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 : 1940661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940661 -127.4452 -127.4452 249.78885 -8.0535361 -4.8056929 762.22579 -127.4452 0 1940700 -127.45591 -127.45591 -26.098015 -13.048714 -64.208712 -1.0366202 -127.45591 0 1940800 -127.45664 -127.45664 20.475868 15.834418 14.752668 30.840518 -127.45664 0 1940900 -127.45666 -127.45666 -0.58754561 -0.1563812 -0.93275728 -0.67349835 -127.45666 0 1941000 -127.45667 -127.45667 0.10386825 0.29745878 0.12202433 -0.10787835 -127.45667 0 1941100 -127.45667 -127.45667 0.0061826145 0.017245078 0.040387414 -0.039084649 -127.45667 0 1941200 -127.45667 -127.45667 0.038343918 0.04050104 0.058057434 0.016473279 -127.45667 0 1941300 -127.45667 -127.45667 0.026788063 0.026293221 0.024733082 0.029337888 -127.45667 0 1941400 -127.45667 -127.45667 -0.01024226 -0.014626295 -0.0074224052 -0.0086780804 -127.45667 0 1941500 -127.45667 -127.45667 -0.0040073381 -0.002007558 -0.008737473 -0.0012769833 -127.45667 0 1941600 -127.45667 -127.45667 -0.0028973247 -0.0083869859 -8.6150814e-07 -0.00030412671 -127.45667 0 1941700 -127.45667 -127.45667 -2.4326896e-05 3.8378443e-05 -6.7858363e-05 -4.3500768e-05 -127.45667 0 1941722 -127.45667 -127.45667 -0.00010374368 -0.00019013739 -0.00020334363 8.2249975e-05 -127.45667 0 Loop time of 2.04456 on 1 procs for 1061 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 = -127.445200272 -127.456665332 -127.456665332 Force two-norm initial, final = 1.61106 6.49053e-07 Force max component initial, final = 1.57035 4.19151e-07 Final line search alpha, max atom move = 1 4.19151e-07 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5987 | 1.5987 | 1.5987 | 0.0 | 78.19 Neigh | 0.16099 | 0.16099 | 0.16099 | 0.0 | 7.87 Comm | 0.076067 | 0.076067 | 0.076067 | 0.0 | 3.72 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.06 Other | | 0.2073 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51715 ave 51715 max 51715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51715 Ave neighs/atom = 445.819 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941722 -127.37234 -127.37234 217.74927 -20.816728 -1.7032336 675.76778 -127.37234 0 1941800 -127.38113 -127.38113 -0.68642046 15.918008 -16.021146 -1.9561232 -127.38113 0 1941900 -127.38129 -127.38129 0.22446778 -0.18327843 -0.012867461 0.86954923 -127.38129 0 1942000 -127.3813 -127.3813 0.23566555 1.432042 -0.13364138 -0.59140395 -127.3813 0 1942100 -127.3813 -127.3813 -0.31653317 -0.50130963 -0.28589184 -0.16239806 -127.3813 0 1942200 -127.3813 -127.3813 -0.023596083 -0.033304545 -0.036338315 -0.0011453889 -127.3813 0 1942300 -127.3813 -127.3813 0.027930274 0.034544587 0.053899422 -0.004653187 -127.3813 0 1942400 -127.3813 -127.3813 -0.01480312 -0.027017469 -0.014074525 -0.0033173646 -127.3813 0 1942500 -127.3813 -127.3813 6.7144529e-06 -1.0851938e-05 -8.5594671e-06 3.9554764e-05 -127.3813 0 1942600 -127.3813 -127.3813 3.9362585e-06 -4.3845508e-05 2.892224e-05 2.6732044e-05 -127.3813 0 1942700 -127.3813 -127.3813 1.2843589e-07 -4.305384e-08 2.0703991e-07 2.2132159e-07 -127.3813 0 1942800 -127.3813 -127.3813 1.4086965e-09 3.2165188e-10 -3.8165227e-09 7.7209604e-09 -127.3813 0 1942897 -127.3813 -127.3813 -1.9182e-09 2.2683674e-09 -6.0452906e-09 -1.9776768e-09 -127.3813 0 Loop time of 2.75671 on 1 procs for 1175 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 = -127.372336826 -127.381301494 -127.381301494 Force two-norm initial, final = 1.42832 1.40021e-11 Force max component initial, final = 1.39304 1.24678e-11 Final line search alpha, max atom move = 1 1.24678e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9993 | 1.9993 | 1.9993 | 0.0 | 72.52 Neigh | 0.27338 | 0.27338 | 0.27338 | 0.0 | 9.92 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 4.04 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.05 Other | | 0.371 | | | 13.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51683 ave 51683 max 51683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51683 Ave neighs/atom = 445.543 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942897 -127.31079 -127.31079 182.38172 -29.234956 0.49717541 575.88295 -127.31079 0 1942900 -127.3114 -127.3114 154.07102 76.293713 57.296125 328.62321 -127.3114 0 1943000 -127.31739 -127.31739 -1.3603661 -0.2856417 -1.8722378 -1.9232188 -127.31739 0 1943100 -127.31741 -127.31741 -0.36390119 -0.090357119 2.0253975 -3.026744 -127.31741 0 1943200 -127.31741 -127.31741 0.97588807 -0.24768856 2.0705008 1.104852 -127.31741 0 1943300 -127.31741 -127.31741 0.2943624 -0.55945494 0.94738101 0.49516115 -127.31741 0 1943400 -127.31741 -127.31741 -0.028748446 -0.044790485 -0.027653811 -0.013801041 -127.31741 0 1943500 -127.31741 -127.31741 -0.020316805 -0.041453732 -0.024579577 0.0050828952 -127.31741 0 1943600 -127.31741 -127.31741 -0.057817197 -0.17951989 -0.021417258 0.027485561 -127.31741 0 1943700 -127.31741 -127.31741 -0.0027421317 -0.0012633294 -0.0029103779 -0.0040526877 -127.31741 0 1943800 -127.31741 -127.31741 7.6566664e-06 0.00015864865 -3.5443461e-05 -0.00010023519 -127.31741 0 1943900 -127.31741 -127.31741 9.6674917e-05 1.2361385e-05 0.00031792834 -4.0264973e-05 -127.31741 0 1944000 -127.31741 -127.31741 1.7333477e-07 -4.5500458e-06 5.1028056e-06 -3.2755426e-08 -127.31741 0 1944043 -127.31741 -127.31741 -1.7793356e-07 -4.7142255e-08 -3.2401992e-07 -1.6263851e-07 -127.31741 0 Loop time of 1.81273 on 1 procs for 1146 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 = -127.310788923 -127.317410872 -127.317410872 Force two-norm initial, final = 1.21838 7.55255e-10 Force max component initial, final = 1.18777 6.68574e-10 Final line search alpha, max atom move = 1 6.68574e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4175 | 1.4175 | 1.4175 | 0.0 | 78.20 Neigh | 0.17002 | 0.17002 | 0.17002 | 0.0 | 9.38 Comm | 0.062179 | 0.062179 | 0.062179 | 0.0 | 3.43 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.06 Other | | 0.1617 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51627 ave 51627 max 51627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51627 Ave neighs/atom = 445.06 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944043 -127.25982 -127.25982 150.71177 -30.580963 1.8804288 480.83585 -127.25982 0 1944100 -127.26432 -127.26432 11.9769 -28.847343 57.054934 7.7231084 -127.26432 0 1944200 -127.26448 -127.26448 0.0083152357 0.001737945 -0.027543512 0.050751274 -127.26448 0 1944300 -127.26448 -127.26448 0.0045437619 -0.25049656 0.33738632 -0.073258474 -127.26448 0 1944400 -127.26448 -127.26448 0.081123725 0.20641257 -0.24731387 0.28427248 -127.26448 0 1944500 -127.26448 -127.26448 -0.021818212 -0.037893983 0.013146823 -0.040707475 -127.26448 0 1944600 -127.26448 -127.26448 0.0086919417 0.012470879 0.0045684538 0.0090364927 -127.26448 0 1944605 -127.26448 -127.26448 -0.012359223 -0.00044338329 -0.018148287 -0.018485999 -127.26448 0 Loop time of 1.02523 on 1 procs for 562 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 = -127.259818738 -127.264482398 -127.264482398 Force two-norm initial, final = 1.01793 5.38838e-05 Force max component initial, final = 0.992195 3.81457e-05 Final line search alpha, max atom move = 1 3.81457e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7374 | 0.7374 | 0.7374 | 0.0 | 71.92 Neigh | 0.16426 | 0.16426 | 0.16426 | 0.0 | 16.02 Comm | 0.033941 | 0.033941 | 0.033941 | 0.0 | 3.31 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.08893 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51563 ave 51563 max 51563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51563 Ave neighs/atom = 444.509 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 : 1944605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944605 -127.21891 -127.21891 118.03951 -32.63956 0.34233869 386.41575 -127.21891 0 1944700 -127.22194 -127.22194 -12.792344 -8.7614689 -23.360128 -6.2554351 -127.22194 0 1944800 -127.22197 -127.22197 0.44650958 0.98877255 -0.3621188 0.71287499 -127.22197 0 1944900 -127.22197 -127.22197 0.060309683 0.12934133 1.0328301 -0.98124237 -127.22197 0 1945000 -127.22197 -127.22197 0.0030331094 0.0032331578 0.0033988979 0.0024672725 -127.22197 0 1945100 -127.22197 -127.22197 1.9522398e-06 1.0644775e-05 1.7525684e-07 -4.9633123e-06 -127.22197 0 1945200 -127.22197 -127.22197 6.2203162e-09 8.1553747e-09 3.5487596e-09 6.9568144e-09 -127.22197 0 1945300 -127.22197 -127.22197 5.6472767e-09 6.3379123e-09 2.8051142e-09 7.7988035e-09 -127.22197 0 1945348 -127.22197 -127.22197 9.4638261e-11 -4.9278945e-10 7.165044e-10 6.0199836e-11 -127.22197 0 Loop time of 1.16719 on 1 procs for 743 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 = -127.218914387 -127.221974286 -127.221974286 Force two-norm initial, final = 0.819299 3.88999e-12 Force max component initial, final = 0.797679 1.47951e-12 Final line search alpha, max atom move = 1 1.47951e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90486 | 0.90486 | 0.90486 | 0.0 | 77.52 Neigh | 0.11046 | 0.11046 | 0.11046 | 0.0 | 9.46 Comm | 0.043573 | 0.043573 | 0.043573 | 0.0 | 3.73 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.06 Other | | 0.1074 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51539 ave 51539 max 51539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51539 Ave neighs/atom = 444.302 Neighbor list builds = 109 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945348 -127.18745 -127.18745 92.160698 -23.391105 1.4247757 298.44842 -127.18745 0 1945400 -127.18923 -127.18923 -8.6869179 -13.082556 -8.0527578 -4.9254403 -127.18923 0 1945500 -127.1893 -127.1893 -0.49496916 -1.2170397 -0.41917529 0.15130749 -127.1893 0 1945600 -127.1893 -127.1893 0.092775422 -0.4488665 0.3259666 0.40122616 -127.1893 0 1945700 -127.1893 -127.1893 0.063616017 0.20900941 -0.070079868 0.051918515 -127.1893 0 1945800 -127.1893 -127.1893 0.0022548986 0.0065285929 0.017044976 -0.016808873 -127.1893 0 1945900 -127.1893 -127.1893 -0.00020852288 0.0027214558 0.001414274 -0.0047612984 -127.1893 0 1946000 -127.1893 -127.1893 -4.0429459e-05 4.859055e-05 -6.3718295e-05 -0.00010616063 -127.1893 0 1946100 -127.1893 -127.1893 -5.4617158e-07 -4.1477656e-06 -1.1940868e-06 3.7033376e-06 -127.1893 0 1946132 -127.1893 -127.1893 -7.4720001e-08 -1.181868e-07 6.9415799e-09 -1.1291478e-07 -127.1893 0 Loop time of 1.35953 on 1 procs for 784 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 = -127.187452907 -127.189297694 -127.189297694 Force two-norm initial, final = 0.632397 3.38176e-10 Force max component initial, final = 0.616287 2.4412e-10 Final line search alpha, max atom move = 1 2.4412e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0412 | 1.0412 | 1.0412 | 0.0 | 76.58 Neigh | 0.12276 | 0.12276 | 0.12276 | 0.0 | 9.03 Comm | 0.045459 | 0.045459 | 0.045459 | 0.0 | 3.34 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.06 Other | | 0.1491 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51448 ave 51448 max 51448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51448 Ave neighs/atom = 443.517 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 : 1946132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946132 -127.165 -127.165 63.803893 -18.891319 0.16387082 210.13913 -127.165 0 1946200 -127.16592 -127.16592 -0.78253558 -5.304557 1.0342092 1.922741 -127.16592 0 1946300 -127.16594 -127.16594 0.25546323 1.0257939 0.21397429 -0.47337846 -127.16594 0 1946400 -127.16594 -127.16594 0.030608449 0.34780355 -0.18391405 -0.072064156 -127.16594 0 1946500 -127.16594 -127.16594 -0.035516393 0.00018357568 -0.056483942 -0.050248812 -127.16594 0 1946600 -127.16594 -127.16594 -0.018880689 -0.0043386144 0.0058875667 -0.058191018 -127.16594 0 1946700 -127.16594 -127.16594 -0.0007378834 0.0023119122 -0.00022730441 -0.004298258 -127.16594 0 1946742 -127.16594 -127.16594 0.00083275758 0.00060161893 0.0022400506 -0.00034339678 -127.16594 0 Loop time of 1.04147 on 1 procs for 610 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 = -127.164997667 -127.165939176 -127.165939176 Force two-norm initial, final = 0.445856 6.49665e-06 Force max component initial, final = 0.434043 4.6276e-06 Final line search alpha, max atom move = 1 4.6276e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87367 | 0.87367 | 0.87367 | 0.0 | 83.89 Neigh | 0.044352 | 0.044352 | 0.044352 | 0.0 | 4.26 Comm | 0.032495 | 0.032495 | 0.032495 | 0.0 | 3.12 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.06 Other | | 0.09021 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51448 ave 51448 max 51448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51448 Ave neighs/atom = 443.517 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 : 1946742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946742 -127.1513 -127.1513 38.195649 -13.457979 0.69175851 127.35317 -127.1513 0 1946800 -127.15164 -127.15164 2.8694202 1.6084984 7.4842516 -0.48448947 -127.15164 0 1946900 -127.15165 -127.15165 -0.48803528 -0.50950314 -0.84615978 -0.10844292 -127.15165 0 1947000 -127.15165 -127.15165 0.042258477 0.013252108 -0.32214053 0.43566385 -127.15165 0 1947100 -127.15165 -127.15165 -0.17127896 -0.42597275 0.14075927 -0.22862339 -127.15165 0 1947200 -127.15165 -127.15165 -0.0090661872 -0.02579675 -0.012072965 0.010671153 -127.15165 0 1947300 -127.15165 -127.15165 -0.020506354 0.035802942 -0.0070957352 -0.09022627 -127.15165 0 1947400 -127.15165 -127.15165 -0.0034717219 0.0022153138 -0.0067670682 -0.0058634114 -127.15165 0 1947500 -127.15165 -127.15165 8.2997323e-06 -3.6894656e-06 0.00029496607 -0.00026637741 -127.15165 0 1947600 -127.15165 -127.15165 -5.3714792e-09 4.4995691e-08 -7.0987665e-08 9.8775361e-09 -127.15165 0 1947669 -127.15165 -127.15165 1.6211979e-09 2.1357917e-09 6.0065984e-09 -3.2787963e-09 -127.15165 0 Loop time of 2.41405 on 1 procs for 927 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 = -127.15129566 -127.151650133 -127.151650133 Force two-norm initial, final = 0.270681 1.74232e-11 Force max component initial, final = 0.263097 1.24102e-11 Final line search alpha, max atom move = 1 1.24102e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.018 | 2.018 | 2.018 | 0.0 | 83.60 Neigh | 0.085944 | 0.085944 | 0.085944 | 0.0 | 3.56 Comm | 0.097143 | 0.097143 | 0.097143 | 0.0 | 4.02 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.04 Other | | 0.2118 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51480 ave 51480 max 51480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51480 Ave neighs/atom = 443.793 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 : 1947669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947669 -127.14603 -127.14603 16.269898 -0.37142407 -1.4061393 50.587256 -127.14603 0 1947700 -127.14608 -127.14608 -0.85776574 1.3080021 -3.6497538 -0.23154557 -127.14608 0 1947800 -127.14609 -127.14609 0.31754388 1.0082101 0.60242934 -0.65800781 -127.14609 0 1947900 -127.14609 -127.14609 0.089540999 0.39050572 0.047617221 -0.16949995 -127.14609 0 1948000 -127.14609 -127.14609 -0.0076717746 0.2051609 -0.023042646 -0.20513357 -127.14609 0 1948100 -127.14609 -127.14609 0.017617715 0.029204664 0.013785755 0.009862724 -127.14609 0 1948200 -127.14609 -127.14609 0.0027636817 0.0037608839 0.006794709 -0.0022645477 -127.14609 0 1948300 -127.14609 -127.14609 0.0067275757 0.0073356934 0.002844029 0.010003005 -127.14609 0 1948400 -127.14609 -127.14609 2.7680018e-05 1.0199776e-06 8.0947686e-05 1.0723899e-06 -127.14609 0 1948500 -127.14609 -127.14609 3.1393082e-09 2.0058093e-07 -3.3303816e-07 1.4187516e-07 -127.14609 0 1948541 -127.14609 -127.14609 -8.7263475e-10 -2.1266277e-09 -5.2952186e-10 3.8245303e-11 -127.14609 0 Loop time of 1.35498 on 1 procs for 872 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 = -127.146031723 -127.146086649 -127.146086649 Force two-norm initial, final = 0.10687 8.92728e-12 Force max component initial, final = 0.104519 4.39406e-12 Final line search alpha, max atom move = 1 4.39406e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1505 | 1.1505 | 1.1505 | 0.0 | 84.91 Neigh | 0.020466 | 0.020466 | 0.020466 | 0.0 | 1.51 Comm | 0.058017 | 0.058017 | 0.058017 | 0.0 | 4.28 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.06 Other | | 0.125 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1948541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948541 -127.14919 -127.14919 -9.4295248 1.3887015 -1.460868 -28.216408 -127.14919 0 1948600 -127.1492 -127.1492 -0.11748189 1.3581602 -0.40381037 -1.3067955 -127.1492 0 1948700 -127.1492 -127.1492 -0.18969852 -0.088723793 -0.16971521 -0.31065655 -127.1492 0 1948734 -127.1492 -127.1492 0.031916336 0.047990918 0.03959669 0.0081614012 -127.1492 0 Loop time of 0.441692 on 1 procs for 193 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 = -127.149185982 -127.14920321 -127.14920321 Force two-norm initial, final = 0.0597099 0.0001299 Force max component initial, final = 0.0583011 9.91567e-05 Final line search alpha, max atom move = 1 9.91567e-05 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37036 | 0.37036 | 0.37036 | 0.0 | 83.85 Neigh | 0.019087 | 0.019087 | 0.019087 | 0.0 | 4.32 Comm | 0.010093 | 0.010093 | 0.010093 | 0.0 | 2.29 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.04 Other | | 0.0419 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1948734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948734 -127.16072 -127.16072 -30.973116 9.5557757 -1.1755852 -101.29954 -127.16072 0 1948800 -127.16095 -127.16095 1.9781366 1.020939 2.680361 2.2331099 -127.16095 0 1948900 -127.16095 -127.16095 -0.81891776 -1.9211287 -0.3807783 -0.15484628 -127.16095 0 1949000 -127.16095 -127.16095 -0.83408146 -0.30278932 -0.74775108 -1.451704 -127.16095 0 1949100 -127.16096 -127.16096 -0.064721183 -0.13309553 -0.077722123 0.016654106 -127.16096 0 1949200 -127.16096 -127.16096 -0.096848776 -0.10584637 0.26774299 -0.45244294 -127.16096 0 1949300 -127.16096 -127.16096 -0.062848513 -0.025871752 -0.064719659 -0.097954128 -127.16096 0 1949400 -127.16096 -127.16096 0.0045221651 0.016054657 0.0025902967 -0.0050784581 -127.16096 0 1949500 -127.16096 -127.16096 4.2382832e-05 1.1318161e-05 -0.00043312201 0.00054895234 -127.16096 0 1949600 -127.16096 -127.16096 4.4481806e-07 1.0510243e-05 -7.3433854e-06 -1.8324035e-06 -127.16096 0 1949700 -127.16096 -127.16096 6.5217961e-09 5.0498763e-09 8.354472e-09 6.1610401e-09 -127.16096 0 1949731 -127.16096 -127.16096 2.4739965e-10 -4.4984353e-11 3.9344968e-09 -3.1473135e-09 -127.16096 0 Loop time of 1.64039 on 1 procs for 997 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 = -127.160718697 -127.160955382 -127.160955382 Force two-norm initial, final = 0.215078 1.09142e-11 Force max component initial, final = 0.209301 8.12861e-12 Final line search alpha, max atom move = 1 8.12861e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3316 | 1.3316 | 1.3316 | 0.0 | 81.18 Neigh | 0.086232 | 0.086232 | 0.086232 | 0.0 | 5.26 Comm | 0.049951 | 0.049951 | 0.049951 | 0.0 | 3.05 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.06 Other | | 0.1714 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1949731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949731 -127.18096 -127.18096 -54.94232 14.018891 -3.3086049 -175.53725 -127.18096 0 1949800 -127.18166 -127.18166 0.89973419 1.3026145 0.4568684 0.93971963 -127.18166 0 1949900 -127.18168 -127.18168 0.30069827 0.018911018 0.65107197 0.23211182 -127.18168 0 1950000 -127.18168 -127.18168 0.091674739 -0.025400932 0.36904251 -0.068617362 -127.18168 0 1950100 -127.18168 -127.18168 0.13852891 -0.050595343 0.20513544 0.26104664 -127.18168 0 1950200 -127.18168 -127.18168 -0.00053320141 -0.0034858606 0.0029366826 -0.0010504263 -127.18168 0 1950300 -127.18168 -127.18168 0.0034757427 -0.0002453697 0.0069604274 0.0037121704 -127.18168 0 1950400 -127.18168 -127.18168 -1.1312218e-05 1.0176873e-05 2.3422367e-05 -6.7535893e-05 -127.18168 0 1950500 -127.18168 -127.18168 -3.2676136e-08 3.0070158e-07 -5.2749826e-07 1.2876827e-07 -127.18168 0 1950600 -127.18168 -127.18168 6.0454307e-09 8.8321978e-09 1.8255907e-09 7.4785036e-09 -127.18168 0 1950621 -127.18168 -127.18168 -6.6691924e-10 3.5835588e-10 -7.265771e-10 -1.6325365e-09 -127.18168 0 Loop time of 1.55088 on 1 procs for 890 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 = -127.180960141 -127.181677833 -127.181677833 Force two-norm initial, final = 0.372187 7.11974e-12 Force max component initial, final = 0.362653 3.37273e-12 Final line search alpha, max atom move = 1 3.37273e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2484 | 1.2484 | 1.2484 | 0.0 | 80.50 Neigh | 0.06754 | 0.06754 | 0.06754 | 0.0 | 4.35 Comm | 0.062067 | 0.062067 | 0.062067 | 0.0 | 4.00 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.1718 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51467 ave 51467 max 51467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51467 Ave neighs/atom = 443.681 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 : 1950621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950621 -127.21019 -127.21019 -77.276965 19.200343 -1.2240741 -249.80716 -127.21019 0 1950700 -127.21163 -127.21163 -3.8864877 -3.5247603 -13.619517 5.4848147 -127.21163 0 1950800 -127.21165 -127.21165 0.13761574 -1.3899772 -0.3888683 2.1916927 -127.21165 0 1950900 -127.21165 -127.21165 -0.047500088 -0.096998542 0.013091734 -0.058593455 -127.21165 0 1951000 -127.21165 -127.21165 -0.00021645862 0.00055776814 0.0020545555 -0.0032616995 -127.21165 0 1951100 -127.21165 -127.21165 -0.00050810854 -0.00028036683 -0.00071385992 -0.00053009886 -127.21165 0 1951200 -127.21165 -127.21165 2.5842824e-08 -2.979942e-07 -1.4974523e-07 5.252679e-07 -127.21165 0 1951300 -127.21165 -127.21165 1.5828661e-08 -3.6657957e-08 1.8205531e-08 6.5938409e-08 -127.21165 0 1951400 -127.21165 -127.21165 -1.7783976e-09 3.7019509e-09 -5.4436589e-10 -8.4927778e-09 -127.21165 0 1951430 -127.21165 -127.21165 -1.7626976e-09 2.8830025e-09 -5.6604578e-10 -7.6050496e-09 -127.21165 0 Loop time of 1.44649 on 1 procs for 809 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 = -127.210189209 -127.211653814 -127.211653814 Force two-norm initial, final = 0.529265 2.49441e-11 Force max component initial, final = 0.516006 1.5709e-11 Final line search alpha, max atom move = 1 1.5709e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1708 | 1.1708 | 1.1708 | 0.0 | 80.94 Neigh | 0.077479 | 0.077479 | 0.077479 | 0.0 | 5.36 Comm | 0.077882 | 0.077882 | 0.077882 | 0.0 | 5.38 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.05 Other | | 0.1194 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51531 ave 51531 max 51531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51531 Ave neighs/atom = 444.233 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 : 1951430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951430 -127.24878 -127.24878 -100.1758 23.015558 -1.719521 -321.82342 -127.24878 0 1951500 -127.25118 -127.25118 1.8581967 2.2799706 -4.8051625 8.0997819 -127.25118 0 1951600 -127.25127 -127.25127 -0.51698644 -0.52980336 -0.013640235 -1.0075157 -127.25127 0 1951700 -127.25127 -127.25127 0.020544643 -0.022569717 -0.019022516 0.10322616 -127.25127 0 1951800 -127.25127 -127.25127 0.007545582 -0.032969472 0.041102201 0.014504017 -127.25127 0 1951900 -127.25127 -127.25127 6.3051227e-05 -4.5798726e-05 0.00057369828 -0.00033874588 -127.25127 0 1952000 -127.25127 -127.25127 -1.9129719e-05 -3.4024467e-05 -7.3740003e-06 -1.5990689e-05 -127.25127 0 1952100 -127.25127 -127.25127 -2.3211044e-07 -2.0278353e-07 9.9730148e-08 -5.9327792e-07 -127.25127 0 1952178 -127.25127 -127.25127 -6.3703114e-09 -2.2807398e-08 -1.2200588e-08 1.5897052e-08 -127.25127 0 Loop time of 1.48028 on 1 procs for 748 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 = -127.24878427 -127.251267249 -127.251267249 Force two-norm initial, final = 0.681604 8.6688e-11 Force max component initial, final = 0.664606 4.70844e-11 Final line search alpha, max atom move = 1 4.70844e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1396 | 1.1396 | 1.1396 | 0.0 | 76.99 Neigh | 0.12384 | 0.12384 | 0.12384 | 0.0 | 8.37 Comm | 0.05767 | 0.05767 | 0.05767 | 0.0 | 3.90 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.05 Other | | 0.1582 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51582 ave 51582 max 51582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51582 Ave neighs/atom = 444.672 Neighbor list builds = 126 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 : 1952178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952178 -127.29733 -127.29733 -121.83406 26.450904 0.24476005 -392.19785 -127.29733 0 1952200 -127.3007 -127.3007 -41.441044 -47.707793 -26.984323 -49.631015 -127.3007 0 1952300 -127.30109 -127.30109 -7.220674 -13.479846 -9.0535661 0.87138962 -127.30109 0 1952400 -127.3011 -127.3011 -0.069326252 0.42890454 0.21374005 -0.85062334 -127.3011 0 1952500 -127.3011 -127.3011 0.23197556 0.66017185 -0.59337848 0.62913331 -127.3011 0 1952600 -127.3011 -127.3011 -0.025335287 0.012434178 -0.014352859 -0.074087181 -127.3011 0 1952700 -127.3011 -127.3011 0.011402894 0.021363408 0.076260757 -0.063415484 -127.3011 0 1952800 -127.3011 -127.3011 0.015850254 0.036772324 0.012089238 -0.0013108006 -127.3011 0 1952900 -127.3011 -127.3011 -0.0027854195 -0.0028672051 -0.0028426442 -0.0026464094 -127.3011 0 1953000 -127.3011 -127.3011 -1.0984264e-06 -1.4948882e-05 1.8175732e-05 -6.5221288e-06 -127.3011 0 1953100 -127.3011 -127.3011 -1.3809428e-08 -3.3801603e-08 1.8695516e-08 -2.6322199e-08 -127.3011 0 1953162 -127.3011 -127.3011 -3.2255119e-09 -1.6374943e-09 6.4741989e-10 -8.6864615e-09 -127.3011 0 Loop time of 1.94568 on 1 procs for 984 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 = -127.297325667 -127.301102538 -127.301102538 Force two-norm initial, final = 0.830489 3.7631e-11 Force max component initial, final = 0.809688 1.79331e-11 Final line search alpha, max atom move = 1 1.79331e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5272 | 1.5272 | 1.5272 | 0.0 | 78.49 Neigh | 0.10482 | 0.10482 | 0.10482 | 0.0 | 5.39 Comm | 0.05789 | 0.05789 | 0.05789 | 0.0 | 2.98 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.05 Other | | 0.2545 | | | 13.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 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 : 1953162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953162 -127.35641 -127.35641 -145.6961 25.263658 -0.27400161 -462.07794 -127.35641 0 1953200 -127.36144 -127.36144 15.440073 32.885553 43.372935 -29.938268 -127.36144 0 1953300 -127.36169 -127.36169 -10.587542 -14.347042 -3.6083965 -13.807188 -127.36169 0 1953400 -127.36177 -127.36177 -0.042550743 -0.022818832 -0.04596686 -0.058866538 -127.36177 0 1953500 -127.36177 -127.36177 0.041900337 0.091342354 0.047880327 -0.013521669 -127.36177 0 1953600 -127.36177 -127.36177 -0.11865125 -0.083668698 0.063656475 -0.33594153 -127.36177 0 1953700 -127.36177 -127.36177 -0.00094757189 -0.0040196993 0.0019831691 -0.00080618543 -127.36177 0 1953800 -127.36177 -127.36177 -0.00034013624 -0.00084883505 -0.00042712149 0.00025554783 -127.36177 0 1953900 -127.36177 -127.36177 -0.0011855261 -0.0011965037 -0.0012327469 -0.0011273278 -127.36177 0 1953917 -127.36177 -127.36177 0.00030598989 0.0010221875 0.00089106998 -0.00099528778 -127.36177 0 Loop time of 1.57678 on 1 procs for 755 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 = -127.356409202 -127.361770136 -127.361770136 Force two-norm initial, final = 0.97777 3.47589e-06 Force max component initial, final = 0.953597 2.10846e-06 Final line search alpha, max atom move = 1 2.10846e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1729 | 1.1729 | 1.1729 | 0.0 | 74.39 Neigh | 0.20166 | 0.20166 | 0.20166 | 0.0 | 12.79 Comm | 0.049821 | 0.049821 | 0.049821 | 0.0 | 3.16 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.05 Other | | 0.1514 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51714 ave 51714 max 51714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51714 Ave neighs/atom = 445.81 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953917 -127.42655 -127.42655 -169.96394 19.841082 0.19028535 -529.9232 -127.42655 0 1954000 -127.4336 -127.4336 30.269862 20.936939 24.080719 45.791928 -127.4336 0 1954100 -127.43376 -127.43376 -0.0083429801 -1.6455191 1.8282071 -0.20771697 -127.43376 0 1954200 -127.43376 -127.43376 1.2397904 0.59695107 1.4896219 1.6327982 -127.43376 0 1954300 -127.43376 -127.43376 -0.014053618 0.1847674 -0.079520296 -0.14740796 -127.43376 0 1954400 -127.43376 -127.43376 0.016546521 0.013812599 0.018483457 0.017343507 -127.43376 0 1954500 -127.43376 -127.43376 3.2675703e-05 0.00010010983 -1.842675e-05 1.6344024e-05 -127.43376 0 1954600 -127.43376 -127.43376 2.4888593e-06 9.7322766e-07 1.9674036e-06 4.5259465e-06 -127.43376 0 1954672 -127.43376 -127.43376 -1.5538362e-08 7.0035939e-09 -4.5957967e-08 -7.660714e-09 -127.43376 0 Loop time of 1.52595 on 1 procs for 755 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 = -127.426551391 -127.433761829 -127.433761829 Force two-norm initial, final = 1.12051 1.94151e-10 Force max component initial, final = 1.09313 9.47592e-11 Final line search alpha, max atom move = 1 9.47592e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 68.93 Neigh | 0.23532 | 0.23532 | 0.23532 | 0.0 | 15.42 Comm | 0.050625 | 0.050625 | 0.050625 | 0.0 | 3.32 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.1872 | | | 12.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51698 ave 51698 max 51698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51698 Ave neighs/atom = 445.672 Neighbor list builds = 134 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 : 1954672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954672 -127.50805 -127.50805 -194.51677 10.867823 2.8356982 -597.25383 -127.50805 0 1954700 -127.51624 -127.51624 15.327388 -37.265562 38.765974 44.481752 -127.51624 0 1954800 -127.51731 -127.51731 -0.21744489 -7.9470038 -0.001695705 7.2963648 -127.51731 0 1954900 -127.51732 -127.51732 -0.30878792 -0.094016863 -0.18673357 -0.64561332 -127.51732 0 1955000 -127.51732 -127.51732 0.19258941 -0.090202542 1.7884786 -1.1205078 -127.51732 0 1955100 -127.51732 -127.51732 -0.38688972 0.0090229396 -1.0289417 -0.14075041 -127.51732 0 1955200 -127.51732 -127.51732 -0.061978 -0.12065701 -0.043961259 -0.021315727 -127.51732 0 1955300 -127.51732 -127.51732 -0.033528738 -0.012741164 -0.070721069 -0.017123981 -127.51732 0 1955400 -127.51732 -127.51732 0.0021669698 -0.0277526 0.036359196 -0.0021056871 -127.51732 0 1955500 -127.51732 -127.51732 8.0208867e-05 1.0006803e-05 0.00015821378 7.2406017e-05 -127.51732 0 1955600 -127.51732 -127.51732 2.7839663e-08 -6.1862597e-08 -2.1351828e-08 1.6673341e-07 -127.51732 0 1955700 -127.51732 -127.51732 1.1643766e-09 1.5080722e-09 6.9743795e-10 1.2876196e-09 -127.51732 0 1955800 -127.51732 -127.51732 1.9522171e-10 2.6816235e-09 -1.0013105e-09 -1.0946479e-09 -127.51732 0 1955802 -127.51732 -127.51732 -2.7907905e-09 -7.6990793e-09 4.9835721e-10 -1.1716495e-09 -127.51732 0 Loop time of 3.22292 on 1 procs for 1130 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 = -127.508049067 -127.517318198 -127.517318198 Force two-norm initial, final = 1.26189 1.62147e-11 Force max component initial, final = 1.23139 1.58632e-11 Final line search alpha, max atom move = 1 1.58632e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5958 | 2.5958 | 2.5958 | 0.0 | 80.54 Neigh | 0.13184 | 0.13184 | 0.13184 | 0.0 | 4.09 Comm | 0.14409 | 0.14409 | 0.14409 | 0.0 | 4.47 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.01 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.04 Other | | 0.3497 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51732 ave 51732 max 51732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51732 Ave neighs/atom = 445.966 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955802 -127.60068 -127.60068 -214.08409 -2.9176572 6.6561567 -645.99077 -127.60068 0 1955900 -127.61173 -127.61173 -22.09232 -19.131142 -29.616849 -17.52897 -127.61173 0 1956000 -127.6119 -127.6119 -3.3366226 2.3661153 -5.8767115 -6.4992717 -127.6119 0 1956100 -127.61192 -127.61192 0.22700856 0.27180362 -0.025708658 0.43493071 -127.61192 0 1956200 -127.61192 -127.61192 -0.0084657527 -0.066766231 0.10116912 -0.059800152 -127.61192 0 1956283 -127.61192 -127.61192 0.015643651 0.02252258 -0.0095110293 0.033919402 -127.61192 0 Loop time of 1.34565 on 1 procs for 481 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 = -127.600676586 -127.61191732 -127.61191732 Force two-norm initial, final = 1.36538 8.80531e-05 Force max component initial, final = 1.33111 6.98959e-05 Final line search alpha, max atom move = 1 6.98959e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81946 | 0.81946 | 0.81946 | 0.0 | 60.90 Neigh | 0.36881 | 0.36881 | 0.36881 | 0.0 | 27.41 Comm | 0.057702 | 0.057702 | 0.057702 | 0.0 | 4.29 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.04 Other | | 0.09897 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51755 ave 51755 max 51755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51755 Ave neighs/atom = 446.164 Neighbor list builds = 192 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956283 -127.70281 -127.70281 -230.54248 -22.463148 13.137818 -682.30211 -127.70281 0 1956300 -127.71366 -127.71366 -11.899167 -17.467352 -12.983432 -5.2467168 -127.71366 0 1956400 -127.71562 -127.71562 29.47245 31.015201 29.128788 28.27336 -127.71562 0 1956500 -127.71566 -127.71566 -0.25510214 -0.072626527 -0.17284463 -0.51983526 -127.71566 0 1956600 -127.71566 -127.71566 0.047378965 0.043548841 0.055713925 0.04287413 -127.71566 0 1956700 -127.71566 -127.71566 0.033548681 0.048204679 0.03377099 0.018670373 -127.71566 0 1956800 -127.71566 -127.71566 -0.0012339924 -0.0070554808 -0.0036802294 0.007033733 -127.71566 0 1956900 -127.71566 -127.71566 -0.00037711934 -0.00042766872 0.00012666445 -0.00083035376 -127.71566 0 1957000 -127.71566 -127.71566 1.5682571e-06 1.4357235e-06 1.4040764e-06 1.8649713e-06 -127.71566 0 1957100 -127.71566 -127.71566 4.6018987e-09 4.9100461e-09 1.3326728e-08 -4.4310777e-09 -127.71566 0 1957198 -127.71566 -127.71566 -3.319517e-10 -3.7875459e-10 -3.48653e-10 -2.684475e-10 -127.71566 0 Loop time of 2.0608 on 1 procs for 915 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 = -127.702806515 -127.715659999 -127.715659999 Force two-norm initial, final = 1.44334 2.41914e-12 Force max component initial, final = 1.40507 7.79386e-13 Final line search alpha, max atom move = 1 7.79386e-13 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5781 | 1.5781 | 1.5781 | 0.0 | 76.58 Neigh | 0.20933 | 0.20933 | 0.20933 | 0.0 | 10.16 Comm | 0.062841 | 0.062841 | 0.062841 | 0.0 | 3.05 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.05 Other | | 0.2092 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51795 ave 51795 max 51795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51795 Ave neighs/atom = 446.509 Neighbor list builds = 154 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957198 -127.81075 -127.81075 -236.36642 -47.511765 28.407706 -689.99522 -127.81075 0 1957200 -127.81137 -127.81137 -82.683201 -116.00677 -124.96302 -7.0798134 -127.81137 0 1957300 -127.82418 -127.82418 3.3705237 5.9221783 1.6545757 2.5348169 -127.82418 0 1957400 -127.82424 -127.82424 0.73396233 0.3781158 1.0740906 0.74968059 -127.82424 0 1957500 -127.82425 -127.82425 0.18113601 0.0041853866 -0.6224004 1.161623 -127.82425 0 1957600 -127.82425 -127.82425 0.0017094517 0.0022015378 0.0018476718 0.0010791455 -127.82425 0 1957700 -127.82425 -127.82425 9.2038384e-05 0.00036437164 -2.7522153e-06 -8.5504274e-05 -127.82425 0 1957800 -127.82425 -127.82425 6.1966831e-08 3.2878854e-07 -1.952857e-07 5.2397654e-08 -127.82425 0 1957841 -127.82425 -127.82425 -9.9534719e-09 -1.1226665e-08 -1.2629192e-08 -6.004559e-09 -127.82425 0 Loop time of 1.4482 on 1 procs for 643 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 = -127.810747814 -127.824249662 -127.824249662 Force two-norm initial, final = 1.46352 4.07652e-11 Force max component initial, final = 1.42001 2.59751e-11 Final line search alpha, max atom move = 1 2.59751e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 69.19 Neigh | 0.23632 | 0.23632 | 0.23632 | 0.0 | 16.32 Comm | 0.065527 | 0.065527 | 0.065527 | 0.0 | 4.52 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.05 Other | | 0.1434 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51859 ave 51859 max 51859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51859 Ave neighs/atom = 447.06 Neighbor list builds = 174 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957841 -127.91772 -127.91772 -229.34441 -80.460133 48.302603 -655.87569 -127.91772 0 1957900 -127.92965 -127.92965 63.192993 97.933065 14.004564 77.641351 -127.92965 0 1958000 -127.93012 -127.93012 -0.86031209 3.3188364 1.8826518 -7.7824244 -127.93012 0 1958100 -127.93013 -127.93013 -1.3008284 -2.4053769 2.1804265 -3.6775347 -127.93013 0 1958200 -127.93013 -127.93013 -0.036382362 -0.067464302 -0.0070537532 -0.034629031 -127.93013 0 1958300 -127.93013 -127.93013 0.013154766 0.04994013 0.064851086 -0.075326919 -127.93013 0 1958400 -127.93013 -127.93013 -3.0215556e-05 0.0024938557 -0.0021263643 -0.00045813801 -127.93013 0 1958500 -127.93013 -127.93013 3.3055903e-06 3.0807718e-06 3.77031e-06 3.0656891e-06 -127.93013 0 1958600 -127.93013 -127.93013 8.4971989e-10 -6.5173457e-09 -9.5033462e-10 1.001684e-08 -127.93013 0 1958700 -127.93013 -127.93013 -1.0207928e-08 -1.1879345e-08 -5.4628279e-09 -1.3281612e-08 -127.93013 0 1958713 -127.93013 -127.93013 4.832744e-09 8.8534019e-09 8.7106696e-09 -3.0658395e-09 -127.93013 0 Loop time of 2.33403 on 1 procs for 872 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 = -127.917723962 -127.930128129 -127.930128129 Force two-norm initial, final = 1.40078 2.87425e-11 Force max component initial, final = 1.34893 1.81965e-11 Final line search alpha, max atom move = 1 1.81965e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6849 | 1.6849 | 1.6849 | 0.0 | 72.19 Neigh | 0.30677 | 0.30677 | 0.30677 | 0.0 | 13.14 Comm | 0.1429 | 0.1429 | 0.1429 | 0.0 | 6.12 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.04 Other | | 0.1983 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51835 ave 51835 max 51835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51835 Ave neighs/atom = 446.853 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958713 -128.01297 -128.01297 -206.01463 -118.86652 72.679983 -571.85735 -128.01297 0 1958800 -128.02203 -128.02203 13.814299 12.726815 13.740704 14.975378 -128.02203 0 1958900 -128.02225 -128.02225 0.28248922 0.25863249 0.49632507 0.092510112 -128.02225 0 1959000 -128.02225 -128.02225 1.3149353 1.6821724 2.2131001 0.049533447 -128.02225 0 1959100 -128.02225 -128.02225 1.2223791 0.98961164 2.6934614 -0.015935848 -128.02225 0 1959200 -128.02225 -128.02225 -0.08875111 -0.061739561 -0.038313902 -0.16619987 -128.02225 0 1959300 -128.02225 -128.02225 0.014569188 -0.050043544 -0.070485988 0.1642371 -128.02225 0 1959400 -128.02225 -128.02225 0.0033716028 0.010127986 0.0037778517 -0.0037910298 -128.02225 0 1959471 -128.02225 -128.02225 0.00026904865 0.00027100118 0.00029694939 0.00023919538 -128.02225 0 Loop time of 2.03216 on 1 procs for 758 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 = -128.012966859 -128.022250181 -128.022250181 Force two-norm initial, final = 1.24266 1.0094e-06 Force max component initial, final = 1.17545 6.10016e-07 Final line search alpha, max atom move = 1 6.10016e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4853 | 1.4853 | 1.4853 | 0.0 | 73.09 Neigh | 0.26556 | 0.26556 | 0.26556 | 0.0 | 13.07 Comm | 0.10451 | 0.10451 | 0.10451 | 0.0 | 5.14 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.01107 | 0.01107 | 0.01107 | 0.0 | 0.54 Other | | 0.1655 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51843 ave 51843 max 51843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51843 Ave neighs/atom = 446.922 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959471 -128.0836 -128.0836 -155.04467 -162.36464 109.49719 -412.26655 -128.0836 0 1959500 -128.08801 -128.08801 -12.671536 14.026379 -31.721868 -20.319118 -128.08801 0 1959600 -128.08838 -128.08838 -12.96804 -19.049551 -1.4455731 -18.408997 -128.08838 0 1959700 -128.08839 -128.08839 -0.2341991 -0.32833763 -0.035034735 -0.33922494 -128.08839 0 1959800 -128.08839 -128.08839 -0.32271488 -0.60192643 -0.55647493 0.19025673 -128.08839 0 1959900 -128.08839 -128.08839 -0.0035719014 0.0008189923 0.00010455256 -0.011639249 -128.08839 0 1960000 -128.08839 -128.08839 0.0019716415 0.0043121602 -0.0059580989 0.0075608631 -128.08839 0 1960100 -128.08839 -128.08839 -1.1605067e-05 -4.9007378e-05 3.1147209e-05 -1.6955031e-05 -128.08839 0 1960200 -128.08839 -128.08839 -7.6783496e-07 -2.3971947e-06 2.2891922e-06 -2.1955024e-06 -128.08839 0 1960268 -128.08839 -128.08839 -1.2470416e-09 -1.5354923e-08 1.2168092e-09 1.0396989e-08 -128.08839 0 Loop time of 1.25459 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 = -128.083604939 -128.088387102 -128.088387102 Force two-norm initial, final = 0.960353 3.84476e-11 Force max component initial, final = 0.847001 3.15395e-11 Final line search alpha, max atom move = 1 3.15395e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97936 | 0.97936 | 0.97936 | 0.0 | 78.06 Neigh | 0.10558 | 0.10558 | 0.10558 | 0.0 | 8.42 Comm | 0.046926 | 0.046926 | 0.046926 | 0.0 | 3.74 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.07 Other | | 0.1217 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51851 ave 51851 max 51851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51851 Ave neighs/atom = 446.991 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 : 1960268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960268 -128.11914 -128.11914 -73.473985 -171.03726 148.52779 -197.91248 -128.11914 0 1960300 -128.12022 -128.12022 2.1732626 12.947304 -2.8855541 -3.5419621 -128.12022 0 1960400 -128.12031 -128.12031 -3.3989883 -5.0414844 -2.6425365 -2.512944 -128.12031 0 1960500 -128.12031 -128.12031 0.11375827 0.31567831 -0.13976727 0.16536377 -128.12031 0 1960600 -128.12031 -128.12031 0.14019619 0.27942351 -0.026401314 0.16756638 -128.12031 0 1960700 -128.12031 -128.12031 -0.25959401 -0.18267375 -0.18313145 -0.41297681 -128.12031 0 1960800 -128.12031 -128.12031 -0.0024938196 -0.0021032408 -0.0019848178 -0.0033934003 -128.12031 0 1960868 -128.12031 -128.12031 -0.00035111769 0.00099970716 -0.0022601507 0.00020709042 -128.12031 0 Loop time of 0.919263 on 1 procs for 600 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.1191446 -128.120309302 -128.120309302 Force two-norm initial, final = 0.626182 5.10419e-06 Force max component initial, final = 0.406474 4.63997e-06 Final line search alpha, max atom move = 1 4.63997e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71265 | 0.71265 | 0.71265 | 0.0 | 77.52 Neigh | 0.084426 | 0.084426 | 0.084426 | 0.0 | 9.18 Comm | 0.034318 | 0.034318 | 0.034318 | 0.0 | 3.73 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.06 Other | | 0.08716 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960868 -128.11837 -128.11837 4.5851716 -174.37418 175.53542 12.594273 -128.11837 0 1960900 -128.11847 -128.11847 0.6491259 1.2712264 -0.81530879 1.4914601 -128.11847 0 1961000 -128.11847 -128.11847 -0.039769319 -0.17910077 -0.10149669 0.16128951 -128.11847 0 1961100 -128.11847 -128.11847 -0.015254021 -0.091028485 0.018098778 0.027167643 -128.11847 0 1961200 -128.11847 -128.11847 -0.025499453 -0.073672387 0.011193767 -0.014019738 -128.11847 0 1961300 -128.11847 -128.11847 2.0797919e-05 2.9093505e-05 0.00016212565 -0.0001288254 -128.11847 0 1961400 -128.11847 -128.11847 1.0181245e-05 1.5844092e-05 5.6545285e-06 9.0451162e-06 -128.11847 0 1961484 -128.11847 -128.11847 4.3577976e-08 2.2867149e-07 -9.917082e-07 8.9377063e-07 -128.11847 0 Loop time of 0.880372 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.118367899 -128.118469269 -128.118469269 Force two-norm initial, final = 0.508785 2.78594e-09 Force max component initial, final = 0.360461 2.03594e-09 Final line search alpha, max atom move = 1 2.03594e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74802 | 0.74802 | 0.74802 | 0.0 | 84.97 Neigh | 0.010431 | 0.010431 | 0.010431 | 0.0 | 1.18 Comm | 0.030799 | 0.030799 | 0.030799 | 0.0 | 3.50 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.07 Other | | 0.09036 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51898 ave 51898 max 51898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51898 Ave neighs/atom = 447.397 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 : 1961484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961484 -128.12421 -128.12421 -13.653263 -2.4336229 -1.8615815 -36.664585 -128.12421 0 1961500 -128.12424 -128.12424 0.86506913 0.65962188 0.48719758 1.4483879 -128.12424 0 1961600 -128.12424 -128.12424 0.80918721 -0.30929716 0.53806131 2.1987975 -128.12424 0 1961700 -128.12424 -128.12424 0.1023441 0.40543657 -0.384483 0.28607872 -128.12424 0 1961800 -128.12424 -128.12424 0.030366537 -0.015637928 0.17937362 -0.072636081 -128.12424 0 1961900 -128.12424 -128.12424 -7.1565323e-05 0.018481597 -0.009643225 -0.0090530677 -128.12424 0 1962000 -128.12424 -128.12424 0.00063556948 0.00024421676 0.0011986538 0.00046383793 -128.12424 0 1962100 -128.12424 -128.12424 1.3246377e-06 -1.8394718e-06 -1.0101529e-05 1.5914914e-05 -128.12424 0 1962200 -128.12424 -128.12424 9.9868813e-10 -2.9358037e-08 -1.4640282e-08 4.6994383e-08 -128.12424 0 1962213 -128.12424 -128.12424 -8.2461341e-08 -9.5419335e-08 -5.4507249e-08 -9.7457439e-08 -128.12424 0 Loop time of 1.09313 on 1 procs for 729 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 = -128.124205199 -128.124241625 -128.124241625 Force two-norm initial, final = 0.0779096 3.02146e-10 Force max component initial, final = 0.0752911 2.00132e-10 Final line search alpha, max atom move = 1 2.00132e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90414 | 0.90414 | 0.90414 | 0.0 | 82.71 Neigh | 0.022026 | 0.022026 | 0.022026 | 0.0 | 2.01 Comm | 0.036007 | 0.036007 | 0.036007 | 0.0 | 3.29 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.07 Other | | 0.13 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51943 ave 51943 max 51943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51943 Ave neighs/atom = 447.784 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 : 1962213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962213 -128.09748 -128.09748 64.133151 -164.1141 187.3284 169.18516 -128.09748 0 1962300 -128.09829 -128.09829 -1.5853007 3.4402866 -4.7383563 -3.4578325 -128.09829 0 1962400 -128.09831 -128.09831 -0.18829621 1.0662227 -0.55087554 -1.0802357 -128.09831 0 1962500 -128.09831 -128.09831 0.020327541 0.16001584 -0.32628469 0.22725147 -128.09831 0 1962600 -128.09831 -128.09831 -0.021639496 -0.30226383 0.21027255 0.027072789 -128.09831 0 1962700 -128.09831 -128.09831 0.017179118 0.027541574 0.019385989 0.0046097919 -128.09831 0 1962800 -128.09831 -128.09831 0.040563098 0.05979539 0.047870808 0.014023097 -128.09831 0 1962900 -128.09831 -128.09831 -0.0018757704 0.0013136295 0.0048353507 -0.011776291 -128.09831 0 1963000 -128.09831 -128.09831 0.036348253 -0.0035902065 0.057442446 0.05519252 -128.09831 0 1963070 -128.09831 -128.09831 0.00063591353 -9.8567924e-05 0.0036557144 -0.0016494059 -128.09831 0 Loop time of 1.39089 on 1 procs for 857 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 = -128.097481848 -128.098307186 -128.098307186 Force two-norm initial, final = 0.624461 1.76642e-05 Force max component initial, final = 0.38467 7.50604e-06 Final line search alpha, max atom move = 1 7.50604e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.121 | 1.121 | 1.121 | 0.0 | 80.59 Neigh | 0.10019 | 0.10019 | 0.10019 | 0.0 | 7.20 Comm | 0.046208 | 0.046208 | 0.046208 | 0.0 | 3.32 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.06 Other | | 0.1225 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51906 ave 51906 max 51906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51906 Ave neighs/atom = 447.466 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 : 1963070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963070 -128.05656 -128.05656 104.78318 -134.85084 179.89119 269.30918 -128.05656 0 1963100 -128.05826 -128.05826 0.46439994 3.1926411 2.8284201 -4.6278614 -128.05826 0 1963200 -128.0584 -128.0584 0.45782911 0.98906482 0.44035255 -0.055930047 -128.0584 0 1963300 -128.05841 -128.05841 0.035096172 0.095348031 0.21643611 -0.20649562 -128.05841 0 1963400 -128.05841 -128.05841 0.024987053 -0.056846478 0.040270538 0.0915371 -128.05841 0 1963500 -128.05841 -128.05841 0.0061019396 0.015355832 0.03332142 -0.030371433 -128.05841 0 1963600 -128.05841 -128.05841 1.4178751e-05 -0.00050744918 0.00041876704 0.00013121839 -128.05841 0 1963672 -128.05841 -128.05841 8.4442789e-08 9.9432578e-07 8.964995e-07 -1.6374969e-06 -128.05841 0 Loop time of 1.04928 on 1 procs for 602 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 = -128.056564863 -128.058405824 -128.058405824 Force two-norm initial, final = 0.733459 5.53317e-09 Force max component initial, final = 0.553083 3.36277e-09 Final line search alpha, max atom move = 1 3.36277e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83182 | 0.83182 | 0.83182 | 0.0 | 79.28 Neigh | 0.087786 | 0.087786 | 0.087786 | 0.0 | 8.37 Comm | 0.033807 | 0.033807 | 0.033807 | 0.0 | 3.22 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.05 Other | | 0.09516 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51906 ave 51906 max 51906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51906 Ave neighs/atom = 447.466 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 : 1963672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963672 -128.01252 -128.01252 120.97574 -109.85097 163.33776 309.44041 -128.01252 0 1963700 -128.01451 -128.01451 -17.25082 -23.066694 9.9619182 -38.647685 -128.01451 0 1963800 -128.01476 -128.01476 2.1290552 2.1061591 2.6112733 1.6697331 -128.01476 0 1963900 -128.01476 -128.01476 -0.96020795 -0.11543379 -1.9802084 -0.78498163 -128.01476 0 1964000 -128.01476 -128.01476 0.016933049 -0.12679624 -0.091656858 0.26925224 -128.01476 0 1964100 -128.01476 -128.01476 0.077230882 -0.10960403 0.14286869 0.19842799 -128.01476 0 1964200 -128.01476 -128.01476 0.022236754 -0.028242761 0.037471363 0.057481662 -128.01476 0 1964300 -128.01476 -128.01476 0.0088394488 0.025785325 -0.011092494 0.011825516 -128.01476 0 1964400 -128.01476 -128.01476 0.0011849993 0.00042623806 0.0014423122 0.0016864475 -128.01476 0 1964451 -128.01476 -128.01476 -6.5186756e-05 0.00065001099 -0.00068456376 -0.00016100749 -128.01476 0 Loop time of 1.36863 on 1 procs for 779 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 = -128.012519103 -128.01476257 -128.01476257 Force two-norm initial, final = 0.768541 2.91783e-06 Force max component initial, final = 0.635629 1.40636e-06 Final line search alpha, max atom move = 1 1.40636e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0555 | 1.0555 | 1.0555 | 0.0 | 77.12 Neigh | 0.096454 | 0.096454 | 0.096454 | 0.0 | 7.05 Comm | 0.045405 | 0.045405 | 0.045405 | 0.0 | 3.32 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.05 Other | | 0.1704 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51922 ave 51922 max 51922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51922 Ave neighs/atom = 447.603 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 : 1964451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964451 -127.97236 -127.97236 106.47538 -89.622163 132.74734 276.30095 -127.97236 0 1964500 -127.97418 -127.97418 28.667467 28.082969 22.508143 35.41129 -127.97418 0 1964600 -127.97424 -127.97424 -1.2186319 -1.4244367 -2.2135347 -0.017924403 -127.97424 0 1964700 -127.97425 -127.97425 0.0049148953 0.23683148 -0.039888339 -0.18219846 -127.97425 0 1964800 -127.97425 -127.97425 0.060278484 -0.062416613 -0.015459094 0.25871116 -127.97425 0 1964900 -127.97425 -127.97425 0.002601551 -0.001934998 0.0024010444 0.0073386067 -127.97425 0 1965000 -127.97425 -127.97425 0.0002477681 0.0011889708 -0.00023331156 -0.00021235492 -127.97425 0 1965100 -127.97425 -127.97425 -2.0324553e-06 8.5739759e-06 -5.2969052e-06 -9.3744365e-06 -127.97425 0 1965200 -127.97425 -127.97425 -6.5908181e-08 -7.4300271e-08 -6.0293946e-08 -6.3130325e-08 -127.97425 0 1965300 -127.97425 -127.97425 -1.3126153e-10 -2.347522e-09 -4.6908617e-10 2.4228236e-09 -127.97425 0 1965338 -127.97425 -127.97425 -5.5457986e-09 -2.2863742e-08 -6.7652043e-10 6.9028667e-09 -127.97425 0 Loop time of 1.50712 on 1 procs for 887 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 = -127.972359801 -127.974246327 -127.974246327 Force two-norm initial, final = 0.671113 4.91783e-11 Force max component initial, final = 0.567692 4.69916e-11 Final line search alpha, max atom move = 1 4.69916e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 80.53 Neigh | 0.074904 | 0.074904 | 0.074904 | 0.0 | 4.97 Comm | 0.079377 | 0.079377 | 0.079377 | 0.0 | 5.27 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.06 Other | | 0.1381 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51914 ave 51914 max 51914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51914 Ave neighs/atom = 447.534 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 : 1965338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965338 -127.93975 -127.93975 88.751287 -65.278493 101.37187 230.16048 -127.93975 0 1965400 -127.941 -127.941 -1.1843665 -7.9832976 8.5010655 -4.0708673 -127.941 0 1965500 -127.94103 -127.94103 -2.3676331 -1.1500199 -2.453189 -3.4996906 -127.94103 0 1965600 -127.94103 -127.94103 0.48690655 0.34024657 0.61328751 0.50718558 -127.94103 0 1965700 -127.94103 -127.94103 0.19092876 0.29231208 0.1568829 0.12359129 -127.94103 0 1965800 -127.94103 -127.94103 -0.026056484 -0.10690262 0.065406886 -0.036673718 -127.94103 0 1965900 -127.94103 -127.94103 -0.0024996791 -0.0068642714 0.0055284876 -0.0061632535 -127.94103 0 1966000 -127.94103 -127.94103 0.0058255721 0.011626644 0.002238164 0.0036119081 -127.94103 0 1966100 -127.94103 -127.94103 0.00010764782 0.00017371169 3.6059806e-05 0.00011317198 -127.94103 0 1966139 -127.94103 -127.94103 -4.2609152e-05 -3.6160056e-05 -4.9650193e-05 -4.2017208e-05 -127.94103 0 Loop time of 1.34316 on 1 procs for 801 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 = -127.939752557 -127.941034054 -127.941034054 Force two-norm initial, final = 0.546233 1.69415e-07 Force max component initial, final = 0.472992 1.02048e-07 Final line search alpha, max atom move = 1 1.02048e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1093 | 1.1093 | 1.1093 | 0.0 | 82.59 Neigh | 0.06826 | 0.06826 | 0.06826 | 0.0 | 5.08 Comm | 0.044838 | 0.044838 | 0.044838 | 0.0 | 3.34 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.06 Other | | 0.1197 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51882 ave 51882 max 51882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51882 Ave neighs/atom = 447.259 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 : 1966139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966139 -127.9168 -127.9168 61.693174 -41.863946 65.710669 161.2328 -127.9168 0 1966200 -127.91742 -127.91742 -1.1356161 -1.9503088 -1.0230875 -0.43345201 -127.91742 0 1966300 -127.91745 -127.91745 -1.1513452 -1.9725744 0.13819603 -1.6196572 -127.91745 0 1966400 -127.91745 -127.91745 0.08648592 0.3370243 -0.10977882 0.032212272 -127.91745 0 1966500 -127.91745 -127.91745 -0.60617822 -1.021092 -0.24572736 -0.55171532 -127.91745 0 1966600 -127.91745 -127.91745 0.013553764 -0.0080330917 0.034299 0.014395385 -127.91745 0 Loop time of 1.11638 on 1 procs for 461 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 = -127.916804892 -127.9174473 -127.9174473 Force two-norm initial, final = 0.376901 8.83848e-05 Force max component initial, final = 0.331403 7.05067e-05 Final line search alpha, max atom move = 1 7.05067e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93195 | 0.93195 | 0.93195 | 0.0 | 83.48 Neigh | 0.074662 | 0.074662 | 0.074662 | 0.0 | 6.69 Comm | 0.027783 | 0.027783 | 0.027783 | 0.0 | 2.49 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.04 Other | | 0.08144 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51962 ave 51962 max 51962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51962 Ave neighs/atom = 447.948 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 : 1966600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966600 -127.90459 -127.90459 32.620301 -22.531845 34.197344 86.195404 -127.90459 0 1966700 -127.90477 -127.90477 -0.3485425 -1.007656 -0.74650198 0.70853051 -127.90477 0 1966800 -127.90477 -127.90477 -0.065521069 -0.45515368 1.789412 -1.5308215 -127.90477 0 1966900 -127.90477 -127.90477 0.028504176 0.21637468 0.071179636 -0.20204179 -127.90477 0 1967000 -127.90477 -127.90477 0.011985516 -0.12459001 0.028902749 0.13164381 -127.90477 0 1967100 -127.90477 -127.90477 -2.2605484e-05 -0.00074929579 0.00035575689 0.00032572245 -127.90477 0 1967200 -127.90477 -127.90477 -2.5186343e-06 1.4002946e-05 -3.6253649e-05 1.4694801e-05 -127.90477 0 1967300 -127.90477 -127.90477 1.6921484e-08 -1.0376211e-07 -3.0951027e-07 4.6403684e-07 -127.90477 0 1967400 -127.90477 -127.90477 -2.8121463e-09 -2.2389885e-09 -1.4142804e-09 -4.7831699e-09 -127.90477 0 1967409 -127.90477 -127.90477 5.4394079e-09 5.4782315e-09 1.2904846e-08 -2.0648541e-09 -127.90477 0 Loop time of 1.9207 on 1 procs for 809 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 = -127.904587753 -127.904774818 -127.904774818 Force two-norm initial, final = 0.200953 2.98855e-11 Force max component initial, final = 0.177192 2.653e-11 Final line search alpha, max atom move = 1 2.653e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5068 | 1.5068 | 1.5068 | 0.0 | 78.45 Neigh | 0.10427 | 0.10427 | 0.10427 | 0.0 | 5.43 Comm | 0.064794 | 0.064794 | 0.064794 | 0.0 | 3.37 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.05 Other | | 0.2436 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51994 ave 51994 max 51994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51994 Ave neighs/atom = 448.224 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 : 1967409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967409 -127.90348 -127.90348 1.6634261 -6.3475605 2.9007941 8.4370448 -127.90348 0 1967500 -127.90348 -127.90348 -0.10182989 -0.1049967 -0.13609616 -0.064396805 -127.90348 0 1967600 -127.90348 -127.90348 -0.049299071 0.026918625 -0.095736853 -0.079078986 -127.90348 0 1967700 -127.90348 -127.90348 -0.085527972 -0.00034828214 -0.12686945 -0.12936618 -127.90348 0 1967800 -127.90348 -127.90348 -0.0088843175 -0.060417308 -0.073513689 0.10727804 -127.90348 0 1967900 -127.90348 -127.90348 -0.0015399766 0.0078029955 0.008666131 -0.021089056 -127.90348 0 1967989 -127.90348 -127.90348 0.00023176869 0.0001097783 9.4292753e-05 0.00049123502 -127.90348 0 Loop time of 1.19519 on 1 procs for 580 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 = -127.903481106 -127.903483385 -127.903483385 Force two-norm initial, final = 0.0230524 1.58936e-06 Force max component initial, final = 0.0173452 1.0099e-06 Final line search alpha, max atom move = 1 1.0099e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97582 | 0.97582 | 0.97582 | 0.0 | 81.65 Neigh | 0.003881 | 0.003881 | 0.003881 | 0.0 | 0.32 Comm | 0.033434 | 0.033434 | 0.033434 | 0.0 | 2.80 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.06 Other | | 0.1812 | | | 15.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51997 ave 51997 max 51997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51997 Ave neighs/atom = 448.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967989 -127.91347 -127.91347 -24.705728 16.88661 -25.485618 -65.518178 -127.91347 0 1968000 -127.91355 -127.91355 21.615249 29.55991 42.010519 -6.7246825 -127.91355 0 1968100 -127.91358 -127.91358 0.99342043 1.053499 6.2787437 -4.3519815 -127.91358 0 1968200 -127.91358 -127.91358 -0.04594746 -0.090517427 -0.0122398 -0.035085153 -127.91358 0 1968300 -127.91358 -127.91358 -0.0076268854 -0.013252275 0.0017635352 -0.011391916 -127.91358 0 1968400 -127.91358 -127.91358 -0.00026366367 -0.0034509508 -0.0048807709 0.0075407307 -127.91358 0 1968500 -127.91358 -127.91358 -1.220254e-06 2.3685041e-05 2.6737703e-05 -5.4083506e-05 -127.91358 0 1968600 -127.91358 -127.91358 -3.4018428e-07 -3.9220693e-06 3.6562729e-06 -7.5475644e-07 -127.91358 0 1968700 -127.91358 -127.91358 1.8932131e-08 -1.6276481e-07 2.8541209e-07 -6.5850879e-08 -127.91358 0 1968705 -127.91358 -127.91358 4.0361819e-09 -1.1632688e-08 2.8298259e-08 -4.5570255e-09 -127.91358 0 Loop time of 1.35158 on 1 procs for 716 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 = -127.913470265 -127.913579716 -127.913579716 Force two-norm initial, final = 0.152172 8.57602e-11 Force max component initial, final = 0.134695 5.81742e-11 Final line search alpha, max atom move = 1 5.81742e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0894 | 1.0894 | 1.0894 | 0.0 | 80.60 Neigh | 0.057584 | 0.057584 | 0.057584 | 0.0 | 4.26 Comm | 0.05265 | 0.05265 | 0.05265 | 0.0 | 3.90 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.06 Other | | 0.1509 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51997 ave 51997 max 51997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51997 Ave neighs/atom = 448.25 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 : 1968705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968705 -127.93426 -127.93426 -53.443053 35.60635 -55.758343 -140.17717 -127.93426 0 1968800 -127.93474 -127.93474 -2.0943261 -1.3926483 -4.7683657 -0.12196417 -127.93474 0 1968900 -127.93476 -127.93476 -0.65042299 -0.70631933 -0.61589113 -0.6290585 -127.93476 0 1969000 -127.93476 -127.93476 -0.032591555 -0.034848447 -0.021347733 -0.041578484 -127.93476 0 1969100 -127.93476 -127.93476 0.0129166 -0.053274155 0.0062152782 0.085808676 -127.93476 0 1969200 -127.93476 -127.93476 3.608262e-06 4.3171825e-05 -7.2054493e-06 -2.5141589e-05 -127.93476 0 1969300 -127.93476 -127.93476 6.8363688e-08 -1.039451e-06 7.6515781e-07 4.7938421e-07 -127.93476 0 1969400 -127.93476 -127.93476 4.4452152e-08 1.7604069e-08 2.1687668e-08 9.4064718e-08 -127.93476 0 1969462 -127.93476 -127.93476 1.3513091e-08 1.4934043e-08 7.5976755e-09 1.8007555e-08 -127.93476 0 Loop time of 1.59814 on 1 procs for 757 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 = -127.934263201 -127.93475627 -127.93475627 Force two-norm initial, final = 0.325883 5.12874e-11 Force max component initial, final = 0.288167 3.70195e-11 Final line search alpha, max atom move = 1 3.70195e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2682 | 1.2682 | 1.2682 | 0.0 | 79.35 Neigh | 0.12263 | 0.12263 | 0.12263 | 0.0 | 7.67 Comm | 0.052076 | 0.052076 | 0.052076 | 0.0 | 3.26 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.05 Other | | 0.1542 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51997 ave 51997 max 51997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51997 Ave neighs/atom = 448.25 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 : 1969462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969462 -127.96502 -127.96502 -74.005447 58.296165 -82.616148 -197.69636 -127.96502 0 1969500 -127.96595 -127.96595 -30.29649 -46.741113 -13.105051 -31.043307 -127.96595 0 1969600 -127.96606 -127.96606 -0.44324554 -0.47806301 -0.52119838 -0.33047523 -127.96606 0 1969700 -127.96607 -127.96607 0.20563789 0.35465012 -0.087133814 0.34939735 -127.96607 0 1969800 -127.96607 -127.96607 0.045722758 0.010190543 0.058065026 0.068912705 -127.96607 0 1969900 -127.96607 -127.96607 0.0016014173 0.00017307179 -0.013543392 0.018174572 -127.96607 0 1970000 -127.96607 -127.96607 -0.0001049323 -0.00055671246 -0.00028456921 0.00052648479 -127.96607 0 1970100 -127.96607 -127.96607 -2.5774964e-07 -1.9740916e-05 3.047864e-05 -1.1510973e-05 -127.96607 0 1970200 -127.96607 -127.96607 1.1602084e-07 -3.5207346e-07 -1.7688423e-07 8.7702021e-07 -127.96607 0 1970300 -127.96607 -127.96607 -6.565104e-10 -1.2995725e-09 -2.1393801e-09 1.4694213e-09 -127.96607 0 1970311 -127.96607 -127.96607 1.6055489e-09 3.2811887e-10 -5.2892502e-10 5.0174529e-09 -127.96607 0 Loop time of 1.616 on 1 procs for 849 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 = -127.965024142 -127.966068363 -127.966068363 Force two-norm initial, final = 0.467163 1.06634e-11 Force max component initial, final = 0.406364 1.03137e-11 Final line search alpha, max atom move = 1 1.03137e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1718 | 1.1718 | 1.1718 | 0.0 | 72.51 Neigh | 0.21431 | 0.21431 | 0.21431 | 0.0 | 13.26 Comm | 0.067421 | 0.067421 | 0.067421 | 0.0 | 4.17 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.06 Other | | 0.1613 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52029 ave 52029 max 52029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52029 Ave neighs/atom = 448.526 Neighbor list builds = 118 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 : 1970311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970311 -128.00377 -128.00377 -93.035943 76.779298 -110.12124 -245.76589 -128.00377 0 1970400 -128.00539 -128.00539 1.4546418 1.008767 3.1023194 0.25283907 -128.00539 0 1970500 -128.00541 -128.00541 -0.020862321 0.69754394 -0.19047724 -0.56965366 -128.00541 0 1970600 -128.00541 -128.00541 -0.75655471 -0.85195505 -0.60554351 -0.81216558 -128.00541 0 1970700 -128.00541 -128.00541 0.033471972 0.054943988 0.010461673 0.035010255 -128.00541 0 1970759 -128.00541 -128.00541 -0.012919509 -0.02113612 -0.0014100828 -0.016212325 -128.00541 0 Loop time of 0.818826 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.003768541 -128.005412452 -128.005412452 Force two-norm initial, final = 0.588777 5.48839e-05 Force max component initial, final = 0.505088 4.34248e-05 Final line search alpha, max atom move = 1 4.34248e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60825 | 0.60825 | 0.60825 | 0.0 | 74.28 Neigh | 0.098773 | 0.098773 | 0.098773 | 0.0 | 12.06 Comm | 0.03211 | 0.03211 | 0.03211 | 0.0 | 3.92 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.06 Other | | 0.07909 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52045 ave 52045 max 52045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52045 Ave neighs/atom = 448.664 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 : 1970759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970759 -128.0471 -128.0471 -106.22377 97.100259 -136.26962 -279.50196 -128.0471 0 1970800 -128.04903 -128.04903 3.3864986 2.3129177 7.3261889 0.52038921 -128.04903 0 1970900 -128.04915 -128.04915 -2.4747932 -8.1818228 1.2182327 -0.46078947 -128.04915 0 1971000 -128.04916 -128.04916 -0.31536499 1.2650186 -0.71475757 -1.496356 -128.04916 0 1971100 -128.04916 -128.04916 0.070407851 -0.090383423 -0.0016971509 0.30330413 -128.04916 0 1971200 -128.04916 -128.04916 -0.024924582 -0.19736899 0.046766221 0.075829023 -128.04916 0 1971300 -128.04916 -128.04916 0.0024696873 -0.052519591 -0.0065740434 0.066502696 -128.04916 0 1971400 -128.04916 -128.04916 0.0034729195 0.0063668588 0.0020846106 0.0019672891 -128.04916 0 1971476 -128.04916 -128.04916 -0.0014419908 -0.0029702302 -0.0014339728 7.8230651e-05 -128.04916 0 Loop time of 1.2197 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.047098333 -128.049159655 -128.049159655 Force two-norm initial, final = 0.683338 7.30068e-06 Force max component initial, final = 0.574304 6.10073e-06 Final line search alpha, max atom move = 1 6.10073e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94638 | 0.94638 | 0.94638 | 0.0 | 77.59 Neigh | 0.10523 | 0.10523 | 0.10523 | 0.0 | 8.63 Comm | 0.046387 | 0.046387 | 0.046387 | 0.0 | 3.80 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.06 Other | | 0.1208 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52126 ave 52126 max 52126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52126 Ave neighs/atom = 449.362 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 : 1971476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971476 -128.08927 -128.08927 -98.426658 121.27191 -159.12066 -257.43122 -128.08927 0 1971500 -128.09096 -128.09096 -69.610012 -129.86975 -35.521844 -43.438442 -128.09096 0 1971600 -128.09114 -128.09114 2.2471526 3.342194 5.793498 -2.3942341 -128.09114 0 1971700 -128.09115 -128.09115 1.4061958 -0.19351496 2.6721612 1.7399413 -128.09115 0 1971800 -128.09115 -128.09115 0.38935831 -0.10384268 0.84526683 0.42665078 -128.09115 0 1971900 -128.09115 -128.09115 -0.019588113 -0.024783909 0.13839279 -0.17237322 -128.09115 0 1971992 -128.09115 -128.09115 -0.0064479442 -0.0039909585 -0.0030099768 -0.012342897 -128.09115 0 Loop time of 0.961761 on 1 procs for 516 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 = -128.089270413 -128.091152559 -128.091152559 Force two-norm initial, final = 0.682606 4.04476e-05 Force max component initial, final = 0.528833 2.5357e-05 Final line search alpha, max atom move = 1 2.5357e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69236 | 0.69236 | 0.69236 | 0.0 | 71.99 Neigh | 0.13842 | 0.13842 | 0.13842 | 0.0 | 14.39 Comm | 0.034875 | 0.034875 | 0.034875 | 0.0 | 3.63 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.06 Other | | 0.09543 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52094 ave 52094 max 52094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52094 Ave neighs/atom = 449.086 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 : 1971992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971992 -128.12101 -128.12101 -71.854731 148.64691 -174.20802 -190.00309 -128.12101 0 1972000 -128.12176 -128.12176 -10.83478 -5.4600845 -14.438784 -12.605472 -128.12176 0 1972100 -128.12207 -128.12207 -4.4691202 -4.1767737 -6.8377979 -2.3927891 -128.12207 0 1972200 -128.12208 -128.12208 0.73581695 0.57633603 1.0869868 0.54412806 -128.12208 0 1972300 -128.12208 -128.12208 -0.014411077 0.077701933 -0.010575368 -0.1103598 -128.12208 0 1972372 -128.12208 -128.12208 -0.011129958 -0.0072682069 -0.025868525 -0.00025314202 -128.12208 0 Loop time of 0.604795 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.121007571 -128.12208327 -128.12208327 Force two-norm initial, final = 0.618954 7.21137e-05 Force max component initial, final = 0.390236 5.31334e-05 Final line search alpha, max atom move = 1 5.31334e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47524 | 0.47524 | 0.47524 | 0.0 | 78.58 Neigh | 0.047349 | 0.047349 | 0.047349 | 0.0 | 7.83 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 3.67 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.07 Other | | 0.05949 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52046 ave 52046 max 52046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52046 Ave neighs/atom = 448.672 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 : 1972372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972372 -128.13031 -128.13031 -19.657431 171.40214 -178.245 -52.129434 -128.13031 0 1972400 -128.13047 -128.13047 -1.2777824 1.1415576 1.6516154 -6.6265202 -128.13047 0 1972500 -128.13048 -128.13048 0.67716489 0.14364776 1.2509246 0.63692236 -128.13048 0 1972600 -128.13048 -128.13048 0.14029962 0.31596763 -0.16023269 0.26516391 -128.13048 0 1972700 -128.13048 -128.13048 0.031726912 0.027146379 -0.093970447 0.16200481 -128.13048 0 1972800 -128.13048 -128.13048 -0.023679528 -0.063883462 0.021040436 -0.028195558 -128.13048 0 1972897 -128.13048 -128.13048 -0.00013113672 0.0032946557 -0.0024921542 -0.0011959117 -128.13048 0 Loop time of 0.975286 on 1 procs for 525 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 = -128.130308721 -128.130480968 -128.130480968 Force two-norm initial, final = 0.519673 9.22487e-06 Force max component initial, final = 0.366033 6.76354e-06 Final line search alpha, max atom move = 1 6.76354e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80499 | 0.80499 | 0.80499 | 0.0 | 82.54 Neigh | 0.032203 | 0.032203 | 0.032203 | 0.0 | 3.30 Comm | 0.048334 | 0.048334 | 0.048334 | 0.0 | 4.96 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.06 Other | | 0.08904 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52056 ave 52056 max 52056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52056 Ave neighs/atom = 448.759 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 : 1972897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972897 -128.10578 -128.10578 58.680062 185.25196 -166.69252 157.48075 -128.10578 0 1972900 -128.10593 -128.10593 0.90339922 -48.378209 -32.045003 83.133409 -128.10593 0 1973000 -128.10651 -128.10651 0.048958108 2.2399948 -2.7016223 0.60850179 -128.10651 0 1973100 -128.10651 -128.10651 0.32007667 0.8609416 0.054633847 0.044654567 -128.10651 0 1973200 -128.10651 -128.10651 -0.31348895 0.065097302 -0.16350181 -0.84206234 -128.10651 0 1973300 -128.10651 -128.10651 -0.00087710183 -0.0009662997 -0.00118872 -0.00047628578 -128.10651 0 1973400 -128.10651 -128.10651 1.3657911e-05 -6.18476e-05 8.3360139e-05 1.9461195e-05 -128.10651 0 1973500 -128.10651 -128.10651 -3.7940286e-08 -1.6746372e-08 -4.9729197e-08 -4.734529e-08 -128.10651 0 1973585 -128.10651 -128.10651 -5.7536749e-10 -8.039382e-10 -2.0103394e-10 -7.2113032e-10 -128.10651 0 Loop time of 1.29489 on 1 procs for 688 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 = -128.105782279 -128.10651431 -128.10651431 Force two-norm initial, final = 0.610845 2.60519e-12 Force max component initial, final = 0.380407 1.65065e-12 Final line search alpha, max atom move = 1 1.65065e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0238 | 1.0238 | 1.0238 | 0.0 | 79.07 Neigh | 0.096602 | 0.096602 | 0.096602 | 0.0 | 7.46 Comm | 0.043406 | 0.043406 | 0.043406 | 0.0 | 3.35 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.06 Other | | 0.1301 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52024 ave 52024 max 52024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52024 Ave neighs/atom = 448.483 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 : 1973585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973585 -128.04323 -128.04323 151.11056 183.95027 -139.14696 408.52837 -128.04323 0 1973600 -128.04658 -128.04658 60.170195 5.3868617 47.477712 127.64601 -128.04658 0 1973700 -128.04732 -128.04732 3.5988031 13.964899 19.142949 -22.311439 -128.04732 0 1973800 -128.04736 -128.04736 -0.3955013 -0.42222828 -0.43542985 -0.32884578 -128.04736 0 1973900 -128.04736 -128.04736 -0.0127368 0.023419594 0.059695351 -0.12132535 -128.04736 0 1974000 -128.04736 -128.04736 -6.4318315e-05 0.00031546561 -0.00040635556 -0.00010206499 -128.04736 0 1974100 -128.04736 -128.04736 5.9578715e-07 3.7599605e-05 7.7414829e-05 -0.00011322707 -128.04736 0 1974200 -128.04736 -128.04736 5.7252773e-07 6.0739215e-07 6.6438043e-07 4.4581061e-07 -128.04736 0 1974227 -128.04736 -128.04736 -2.0480451e-08 3.8965626e-08 -7.8871946e-08 -2.1535033e-08 -128.04736 0 Loop time of 1.08081 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.043234438 -128.047358269 -128.047358269 Force two-norm initial, final = 0.986359 1.8665e-10 Force max component initial, final = 0.83899 1.62062e-10 Final line search alpha, max atom move = 1 1.62062e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83961 | 0.83961 | 0.83961 | 0.0 | 77.68 Neigh | 0.092604 | 0.092604 | 0.092604 | 0.0 | 8.57 Comm | 0.040801 | 0.040801 | 0.040801 | 0.0 | 3.78 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.07 Other | | 0.1069 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52072 ave 52072 max 52072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52072 Ave neighs/atom = 448.897 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 : 1974227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974227 -127.94998 -127.94998 231.61392 157.95246 -105.12109 642.0104 -127.94998 0 1974300 -127.95919 -127.95919 3.4663402 -0.90114529 10.309512 0.99065411 -127.95919 0 1974400 -127.9594 -127.9594 -7.8159292 -6.5465923 -9.0175145 -7.8836809 -127.9594 0 1974500 -127.95942 -127.95942 0.84982618 0.97125334 0.29349707 1.2847281 -127.95942 0 1974600 -127.95942 -127.95942 -0.014756015 -0.016012868 -0.035284353 0.0070291764 -127.95942 0 1974700 -127.95942 -127.95942 0.23537814 0.32675223 0.32043803 0.05894416 -127.95942 0 1974800 -127.95942 -127.95942 -0.0081240049 -0.056797801 0.22332197 -0.19089619 -127.95942 0 1974900 -127.95942 -127.95942 -0.042701772 0.1786743 -0.0037529687 -0.30302664 -127.95942 0 1975000 -127.95942 -127.95942 -0.085484964 0.020265517 -0.13137057 -0.14534984 -127.95942 0 1975100 -127.95942 -127.95942 0.024734565 0.017222404 0.027323559 0.029657733 -127.95942 0 1975200 -127.95942 -127.95942 0.0034805984 0.0027676137 -0.00077615812 0.0084503397 -127.95942 0 1975300 -127.95942 -127.95942 0.0005120626 0.00057988422 0.00064912465 0.00030717894 -127.95942 0 1975400 -127.95942 -127.95942 2.8709868e-05 0.00013955888 -8.0633313e-05 2.7204035e-05 -127.95942 0 1975500 -127.95942 -127.95942 -1.7859253e-07 -1.8041824e-07 -1.2627544e-07 -2.2908391e-07 -127.95942 0 1975567 -127.95942 -127.95942 -2.2437153e-09 -1.9629905e-09 -1.7612537e-09 -3.0069017e-09 -127.95942 0 Loop time of 2.38132 on 1 procs for 1340 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 = -127.949982655 -127.959418059 -127.959418059 Force two-norm initial, final = 1.41402 1.58041e-11 Force max component initial, final = 1.31887 6.17623e-12 Final line search alpha, max atom move = 1 6.17623e-12 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8873 | 1.8873 | 1.8873 | 0.0 | 79.25 Neigh | 0.1465 | 0.1465 | 0.1465 | 0.0 | 6.15 Comm | 0.085414 | 0.085414 | 0.085414 | 0.0 | 3.59 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.02 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.06 Other | | 0.2603 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52034 ave 52034 max 52034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52034 Ave neighs/atom = 448.569 Neighbor list builds = 133 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 : 1975567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975567 -127.84073 -127.84073 284.27151 118.8642 -71.099005 805.04934 -127.84073 0 1975600 -127.85393 -127.85393 15.840967 -8.7591994 7.0104691 49.27163 -127.85393 0 1975700 -127.85469 -127.85469 5.2997444 10.181844 2.7952326 2.9221568 -127.85469 0 1975800 -127.85471 -127.85471 -0.22716535 -0.43384377 -0.32471842 0.077066142 -127.85471 0 1975900 -127.85471 -127.85471 -0.08112163 0.30263765 -0.56350412 0.017501575 -127.85471 0 1976000 -127.85471 -127.85471 -0.020247669 0.30518516 -0.30963275 -0.056295415 -127.85471 0 1976100 -127.85471 -127.85471 -0.00051633492 -0.00070135286 -0.00073617824 -0.00011147366 -127.85471 0 1976200 -127.85471 -127.85471 -7.4603637e-06 -4.8549771e-06 -6.8080687e-06 -1.0718045e-05 -127.85471 0 1976300 -127.85471 -127.85471 -5.1642849e-08 8.9167667e-08 8.5626077e-09 -2.5265882e-07 -127.85471 0 1976400 -127.85471 -127.85471 -9.2037459e-10 -2.536801e-09 2.008847e-09 -2.2331698e-09 -127.85471 0 1976500 -127.85471 -127.85471 4.5302449e-10 2.1850614e-09 -1.4153827e-09 5.8939481e-10 -127.85471 0 1976600 -127.85471 -127.85471 1.0088346e-09 1.0910275e-09 2.0607651e-09 -1.252887e-10 -127.85471 0 1976602 -127.85471 -127.85471 -9.1604412e-10 -6.676745e-10 -1.6369637e-09 -4.4349413e-10 -127.85471 0 Loop time of 2.17362 on 1 procs for 1035 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 = -127.840732981 -127.854710303 -127.854710303 Force two-norm initial, final = 1.72739 4.00437e-12 Force max component initial, final = 1.65454 3.36634e-12 Final line search alpha, max atom move = 1 3.36634e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7724 | 1.7724 | 1.7724 | 0.0 | 81.54 Neigh | 0.13675 | 0.13675 | 0.13675 | 0.0 | 6.29 Comm | 0.063653 | 0.063653 | 0.063653 | 0.0 | 2.93 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.05 Other | | 0.1995 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52018 ave 52018 max 52018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52018 Ave neighs/atom = 448.431 Neighbor list builds = 112 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 : 1976602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976602 -127.72879 -127.72879 304.51885 75.790187 -44.099568 881.86594 -127.72879 0 1976700 -127.74472 -127.74472 -7.4266039 -29.547553 -26.182797 33.450539 -127.74472 0 1976800 -127.74497 -127.74497 0.097144464 1.2086629 -0.11751451 -0.79971501 -127.74497 0 1976900 -127.74498 -127.74498 -0.78653004 -0.38693842 -1.5598779 -0.41277375 -127.74498 0 1977000 -127.74498 -127.74498 -0.0049566371 0.0016779959 0.0041174716 -0.020665379 -127.74498 0 1977100 -127.74498 -127.74498 -0.0014385632 0.0033807826 -0.00013716117 -0.007559311 -127.74498 0 1977200 -127.74498 -127.74498 -0.0010216779 -0.002956895 -0.011229498 0.011121359 -127.74498 0 1977300 -127.74498 -127.74498 0.00027741909 0.00097121095 0.0019185449 -0.0020574985 -127.74498 0 1977400 -127.74498 -127.74498 -1.7488036e-06 -1.1524424e-06 -2.1472408e-06 -1.9467277e-06 -127.74498 0 1977500 -127.74498 -127.74498 1.2548723e-08 -4.418724e-09 -8.68532e-09 5.0750213e-08 -127.74498 0 1977549 -127.74498 -127.74498 5.1994528e-09 2.0989868e-09 2.2438417e-09 1.125553e-08 -127.74498 0 Loop time of 2.39071 on 1 procs for 947 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.728794042 -127.744978192 -127.744978192 Force two-norm initial, final = 1.87424 2.44617e-11 Force max component initial, final = 1.81343 2.31431e-11 Final line search alpha, max atom move = 1 2.31431e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8642 | 1.8642 | 1.8642 | 0.0 | 77.98 Neigh | 0.1595 | 0.1595 | 0.1595 | 0.0 | 6.67 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 4.77 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.04 Other | | 0.2517 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51881 ave 51881 max 51881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51881 Ave neighs/atom = 447.25 Neighbor list builds = 149 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 : 1977549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977549 -127.62312 -127.62312 295.97683 32.639448 -25.297839 880.58887 -127.62312 0 1977600 -127.6381 -127.6381 17.281793 -3.1570193 10.910419 44.091979 -127.6381 0 1977700 -127.6388 -127.6388 -5.8812248 -2.3335039 -7.4070752 -7.9030953 -127.6388 0 1977800 -127.63881 -127.63881 -0.32038595 -1.336655 0.5170726 -0.14157541 -127.63881 0 1977900 -127.63881 -127.63881 -0.04817333 -0.074768135 -0.068735138 -0.0010167176 -127.63881 0 1978000 -127.63881 -127.63881 -0.012949038 0.029330877 0.011360555 -0.079538547 -127.63881 0 1978100 -127.63881 -127.63881 1.6108637e-05 -4.3911864e-05 -0.00028438643 0.0003766242 -127.63881 0 1978200 -127.63881 -127.63881 -1.6969692e-05 -1.8903656e-05 -1.5624445e-05 -1.6380976e-05 -127.63881 0 1978300 -127.63881 -127.63881 -2.7314073e-07 -4.6655378e-07 -7.3076324e-08 -2.7979207e-07 -127.63881 0 1978400 -127.63881 -127.63881 5.4078369e-10 2.3909966e-09 1.1503435e-09 -1.9189891e-09 -127.63881 0 1978402 -127.63881 -127.63881 5.6326222e-09 2.4975681e-08 -4.3067606e-09 -3.7710536e-09 -127.63881 0 Loop time of 1.55423 on 1 procs for 853 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 = -127.623118322 -127.638806344 -127.638806344 Force two-norm initial, final = 1.8644 5.34056e-11 Force max component initial, final = 1.81196 5.14305e-11 Final line search alpha, max atom move = 1 5.14305e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 76.16 Neigh | 0.16924 | 0.16924 | 0.16924 | 0.0 | 10.89 Comm | 0.055844 | 0.055844 | 0.055844 | 0.0 | 3.59 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.06 Other | | 0.1442 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51833 ave 51833 max 51833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51833 Ave neighs/atom = 446.836 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978402 -127.52722 -127.52722 274.5386 3.3883328 -13.274716 833.50217 -127.52722 0 1978500 -127.54088 -127.54088 -13.571465 -0.91521803 -21.208018 -18.591161 -127.54088 0 1978600 -127.54106 -127.54106 0.10761752 -0.35854198 0.33416428 0.34723026 -127.54106 0 1978700 -127.54106 -127.54106 0.27191796 1.3369951 -0.34643495 -0.17480631 -127.54106 0 1978800 -127.54106 -127.54106 -0.32653008 -0.2886931 -0.41282872 -0.27806842 -127.54106 0 1978900 -127.54106 -127.54106 0.032174394 0.041832922 0.083711314 -0.029021054 -127.54106 0 1979000 -127.54106 -127.54106 0.0086126 0.0076264846 0.009200482 0.0090108335 -127.54106 0 1979100 -127.54106 -127.54106 0.070036791 0.13259692 0.059710541 0.017802911 -127.54106 0 1979200 -127.54106 -127.54106 0.00031860927 0.00036604829 0.00032491482 0.00026486469 -127.54106 0 1979300 -127.54106 -127.54106 -1.8897325e-07 -2.6403328e-07 -2.4037886e-07 -6.2507619e-08 -127.54106 0 1979400 -127.54106 -127.54106 1.6552811e-08 1.6134974e-08 7.0415586e-09 2.64819e-08 -127.54106 0 1979445 -127.54106 -127.54106 -5.5262907e-09 -5.2102487e-09 -6.6427922e-09 -4.7258313e-09 -127.54106 0 Loop time of 1.74501 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.527215675 -127.541059549 -127.541059549 Force two-norm initial, final = 1.76258 2.34315e-11 Force max component initial, final = 1.71616 1.36849e-11 Final line search alpha, max atom move = 1 1.36849e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3725 | 1.3725 | 1.3725 | 0.0 | 78.65 Neigh | 0.13138 | 0.13138 | 0.13138 | 0.0 | 7.53 Comm | 0.064103 | 0.064103 | 0.064103 | 0.0 | 3.67 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.06 Other | | 0.1756 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51817 ave 51817 max 51817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51817 Ave neighs/atom = 446.698 Neighbor list builds = 132 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 : 1979445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979445 -127.4427 -127.4427 249.644 -8.0824734 -5.0555787 762.07005 -127.4427 0 1979500 -127.4537 -127.4537 -20.821454 13.026096 -12.217681 -63.272777 -127.4537 0 1979600 -127.45415 -127.45415 -1.3974205 0.7343361 -0.14168221 -4.7849154 -127.45415 0 1979700 -127.45416 -127.45416 -0.52695339 -0.58058397 -1.6106783 0.61040211 -127.45416 0 1979800 -127.45416 -127.45416 0.15821837 0.36204655 0.062251073 0.050357478 -127.45416 0 1979900 -127.45416 -127.45416 0.0066950999 -0.28455337 0.24064803 0.063990637 -127.45416 0 1980000 -127.45416 -127.45416 0.028161604 0.11224133 0.03037595 -0.058132464 -127.45416 0 1980100 -127.45416 -127.45416 -0.010114371 -0.029873582 0.013604293 -0.014073826 -127.45416 0 1980200 -127.45416 -127.45416 0.0018658307 -0.015432319 0.00048340616 0.020546405 -127.45416 0 1980300 -127.45416 -127.45416 0.0022604133 -0.0047662835 0.021345685 -0.0097981614 -127.45416 0 1980400 -127.45416 -127.45416 -0.001058767 0.00037191704 -0.0021919954 -0.0013562225 -127.45416 0 1980417 -127.45416 -127.45416 3.1205457e-06 2.3721367e-05 -1.9665035e-06 -1.2393226e-05 -127.45416 0 Loop time of 1.98185 on 1 procs for 972 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -127.442703547 -127.45415909 -127.45415909 Force two-norm initial, final = 1.61072 1.14837e-06 Force max component initial, final = 1.57005 2.41332e-07 Final line search alpha, max atom move = 0.5 1.20666e-07 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5769 | 1.5769 | 1.5769 | 0.0 | 79.57 Neigh | 0.16895 | 0.16895 | 0.16895 | 0.0 | 8.52 Comm | 0.061384 | 0.061384 | 0.061384 | 0.0 | 3.10 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.05 Other | | 0.1733 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51719 ave 51719 max 51719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51719 Ave neighs/atom = 445.853 Neighbor list builds = 163 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980417 -127.37002 -127.37002 217.38614 -21.171905 0.79562799 672.53471 -127.37002 0 1980500 -127.37884 -127.37884 3.5361037 6.966309 9.2860635 -5.6440615 -127.37884 0 1980600 -127.37894 -127.37894 -0.13253592 -0.19374686 -0.17102677 -0.032834138 -127.37894 0 1980700 -127.37894 -127.37894 0.30557457 0.3102272 0.32427434 0.28222218 -127.37894 0 1980800 -127.37894 -127.37894 1.9058744 2.3452721 1.4023684 1.9699826 -127.37894 0 1980900 -127.37894 -127.37894 0.020599044 -0.0037720204 0.00053926063 0.06502989 -127.37894 0 1981000 -127.37894 -127.37894 -0.00026716253 -7.7499665e-05 -0.00048714012 -0.00023684781 -127.37894 0 1981100 -127.37894 -127.37894 -2.961047e-06 4.0262401e-06 3.1093936e-06 -1.6018775e-05 -127.37894 0 1981200 -127.37894 -127.37894 -3.382323e-09 -7.3028577e-09 2.7280581e-09 -5.5721695e-09 -127.37894 0 1981300 -127.37894 -127.37894 -1.5477462e-09 -1.8497715e-09 -6.2871508e-10 -2.1647521e-09 -127.37894 0 1981359 -127.37894 -127.37894 1.7356933e-09 2.1800574e-09 3.2654484e-09 -2.3842603e-10 -127.37894 0 Loop time of 1.76884 on 1 procs for 942 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 = -127.370015416 -127.378942157 -127.378942157 Force two-norm initial, final = 1.42173 8.65461e-12 Force max component initial, final = 1.38641 6.73477e-12 Final line search alpha, max atom move = 1 6.73477e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3146 | 1.3146 | 1.3146 | 0.0 | 74.32 Neigh | 0.23457 | 0.23457 | 0.23457 | 0.0 | 13.26 Comm | 0.072939 | 0.072939 | 0.072939 | 0.0 | 4.12 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.06 Other | | 0.1455 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7523 ave 7523 max 7523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51687 ave 51687 max 51687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51687 Ave neighs/atom = 445.578 Neighbor list builds = 137 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 : 1981359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981359 -127.30862 -127.30862 181.98628 -29.160851 0.25900869 574.86067 -127.30862 0 1981400 -127.31492 -127.31492 37.438088 -8.8100794 81.725572 39.398771 -127.31492 0 1981500 -127.31521 -127.31521 -0.41725518 -1.7683258 0.63923127 -0.122671 -127.31521 0 1981600 -127.31522 -127.31522 -0.45874443 -0.75610676 0.094809991 -0.71493651 -127.31522 0 1981700 -127.31522 -127.31522 -0.51171155 -0.91302103 -0.5545653 -0.067548312 -127.31522 0 1981800 -127.31522 -127.31522 0.013476042 0.0082256344 0.015280806 0.016921686 -127.31522 0 1981900 -127.31522 -127.31522 0.00023844905 -0.001336265 0.00092934217 0.00112227 -127.31522 0 1982000 -127.31522 -127.31522 -7.0301201e-07 -2.3758969e-07 -1.9718111e-06 1.0036479e-07 -127.31522 0 1982100 -127.31522 -127.31522 3.2630068e-09 -2.443206e-07 -2.8801547e-08 2.8291117e-07 -127.31522 0 1982186 -127.31522 -127.31522 2.7848046e-09 4.3758717e-09 -3.4447632e-10 4.3230183e-09 -127.31522 0 Loop time of 1.26576 on 1 procs for 827 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.308618676 -127.315216343 -127.315216343 Force two-norm initial, final = 1.21621 1.66631e-11 Force max component initial, final = 1.18568 9.03016e-12 Final line search alpha, max atom move = 1 9.03016e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98927 | 0.98927 | 0.98927 | 0.0 | 78.16 Neigh | 0.10845 | 0.10845 | 0.10845 | 0.0 | 8.57 Comm | 0.047022 | 0.047022 | 0.047022 | 0.0 | 3.71 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.06 Other | | 0.1201 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51623 ave 51623 max 51623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51623 Ave neighs/atom = 445.026 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 : 1982186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982186 -127.25781 -127.25781 150.30537 -30.121204 1.3246077 479.71272 -127.25781 0 1982200 -127.26154 -127.26154 42.647288 93.424732 -8.1501025 42.667235 -127.26154 0 1982300 -127.26243 -127.26243 1.5939175 1.9225407 1.939935 0.91927696 -127.26243 0 1982400 -127.26245 -127.26245 1.4712016 0.63537169 3.2610533 0.5171799 -127.26245 0 1982500 -127.26245 -127.26245 0.43920003 0.23095276 -0.14336855 1.2300159 -127.26245 0 1982600 -127.26245 -127.26245 0.1332495 0.16880292 0.1158799 0.11506568 -127.26245 0 1982700 -127.26245 -127.26245 0.0065306077 0.0065625132 0.093059603 -0.080030293 -127.26245 0 1982800 -127.26245 -127.26245 -0.054313511 -0.010592463 -0.061629261 -0.09071881 -127.26245 0 1982900 -127.26245 -127.26245 0.0010979803 0.00095997645 0.0046750254 -0.002341061 -127.26245 0 1983000 -127.26245 -127.26245 0.0002031629 9.5298143e-05 0.00071872312 -0.00020453255 -127.26245 0 1983100 -127.26245 -127.26245 6.27074e-07 1.0724904e-06 1.0649919e-06 -2.5626032e-07 -127.26245 0 1983200 -127.26245 -127.26245 -2.0049817e-09 -7.4512363e-08 -2.1537678e-07 2.838742e-07 -127.26245 0 1983234 -127.26245 -127.26245 4.6361223e-09 2.1916072e-08 -5.8148399e-09 -2.1928654e-09 -127.26245 0 Loop time of 1.96603 on 1 procs for 1048 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 = -127.257806785 -127.262448183 -127.262448183 Force two-norm initial, final = 1.0155 5.58605e-11 Force max component initial, final = 0.989895 4.52439e-11 Final line search alpha, max atom move = 1 4.52439e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4954 | 1.4954 | 1.4954 | 0.0 | 76.06 Neigh | 0.19249 | 0.19249 | 0.19249 | 0.0 | 9.79 Comm | 0.065744 | 0.065744 | 0.065744 | 0.0 | 3.34 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.06 Other | | 0.2109 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51607 ave 51607 max 51607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51607 Ave neighs/atom = 444.888 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 : 1983234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983234 -127.21704 -127.21704 117.17242 -32.914865 -0.78128191 385.21341 -127.21704 0 1983300 -127.21999 -127.21999 -6.0359752 16.62516 -3.319587 -31.413498 -127.21999 0 1983400 -127.22007 -127.22007 -0.81275481 -0.72281856 -1.3215232 -0.3939227 -127.22007 0 1983500 -127.22008 -127.22008 -0.1188118 0.18193558 0.043605621 -0.5819766 -127.22008 0 1983600 -127.22008 -127.22008 1.3017397 0.65773881 0.96669368 2.2807867 -127.22008 0 1983700 -127.22008 -127.22008 -0.0034972551 -0.033197975 -0.087940693 0.1106469 -127.22008 0 1983800 -127.22008 -127.22008 -0.0028582578 -0.014296891 -0.0097972087 0.015519327 -127.22008 0 1983900 -127.22008 -127.22008 -0.0010797722 0.00088834164 0.0014977578 -0.005625416 -127.22008 0 1984000 -127.22008 -127.22008 -0.0054442521 -0.0045188562 -0.0070477951 -0.0047661048 -127.22008 0 1984100 -127.22008 -127.22008 -0.00052986377 -0.0009981965 -0.0021428855 0.0015514907 -127.22008 0 1984200 -127.22008 -127.22008 0.00091693373 -9.2555445e-05 -4.7850211e-05 0.0028912068 -127.22008 0 1984300 -127.22008 -127.22008 -0.00013731933 -0.0013833768 0.001051818 -8.0399166e-05 -127.22008 0 1984373 -127.22008 -127.22008 2.2153457e-08 -2.2976604e-07 -3.9869532e-07 6.9492172e-07 -127.22008 0 Loop time of 1.92015 on 1 procs for 1139 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 = -127.217035198 -127.22007612 -127.22007612 Force two-norm initial, final = 0.816813 2.11835e-09 Force max component initial, final = 0.795209 1.43455e-09 Final line search alpha, max atom move = 1 1.43455e-09 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5476 | 1.5476 | 1.5476 | 0.0 | 80.60 Neigh | 0.097005 | 0.097005 | 0.097005 | 0.0 | 5.05 Comm | 0.068233 | 0.068233 | 0.068233 | 0.0 | 3.55 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.06 Other | | 0.2058 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51525 ave 51525 max 51525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51525 Ave neighs/atom = 444.181 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 : 1984373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984373 -127.18572 -127.18572 90.774986 -24.377993 -0.43261263 297.13556 -127.18572 0 1984400 -127.18737 -127.18737 -1.3597208 -13.539995 -4.2271143 13.687947 -127.18737 0 1984500 -127.18755 -127.18755 -2.1184137 -1.2565532 -2.0971626 -3.0015253 -127.18755 0 1984600 -127.18755 -127.18755 -0.17638743 -1.2852972 0.061846808 0.69428806 -127.18755 0 1984700 -127.18755 -127.18755 -0.034111298 -0.11190393 0.010502253 -0.00093221531 -127.18755 0 1984800 -127.18755 -127.18755 -0.0029361348 0.016049621 -0.023294454 -0.0015635718 -127.18755 0 1984900 -127.18755 -127.18755 -9.4178026e-07 1.0011633e-05 -1.2790268e-06 -1.1557947e-05 -127.18755 0 1985000 -127.18755 -127.18755 -7.540205e-09 -1.9368002e-08 9.5761548e-09 -1.2828768e-08 -127.18755 0 1985100 -127.18755 -127.18755 -2.8670748e-10 -7.8518768e-10 -1.2337343e-09 1.1587995e-09 -127.18755 0 1985162 -127.18755 -127.18755 -5.5865938e-10 -1.6959794e-09 4.7512406e-10 -4.5512286e-10 -127.18755 0 Loop time of 1.28168 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.185720188 -127.187548328 -127.187548328 Force two-norm initial, final = 0.629785 5.46311e-12 Force max component initial, final = 0.613585 3.50316e-12 Final line search alpha, max atom move = 1 3.50316e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 79.93 Neigh | 0.077603 | 0.077603 | 0.077603 | 0.0 | 6.05 Comm | 0.047559 | 0.047559 | 0.047559 | 0.0 | 3.71 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.1311 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51448 ave 51448 max 51448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51448 Ave neighs/atom = 443.517 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 : 1985162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985162 -127.16337 -127.16337 64.982181 -17.62941 2.478693 210.09726 -127.16337 0 1985200 -127.16427 -127.16427 4.08433 7.2370124 -0.045571753 5.0615493 -127.16427 0 1985300 -127.16431 -127.16431 0.064404005 0.077064405 -0.025859859 0.14200747 -127.16431 0 1985400 -127.16431 -127.16431 0.18502438 0.071839175 0.80256299 -0.31932902 -127.16431 0 1985500 -127.16431 -127.16431 0.0047198629 0.008701211 0.0058719736 -0.00041359578 -127.16431 0 1985600 -127.16431 -127.16431 3.1865214e-05 2.03749e-05 5.0109624e-05 2.5111117e-05 -127.16431 0 1985697 -127.16431 -127.16431 7.7676007e-09 1.193221e-08 1.1438971e-09 1.0226695e-08 -127.16431 0 Loop time of 0.896615 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 = -127.163372611 -127.164313654 -127.164313654 Force two-norm initial, final = 0.445502 6.69033e-11 Force max component initial, final = 0.433962 2.46512e-11 Final line search alpha, max atom move = 1 2.46512e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69667 | 0.69667 | 0.69667 | 0.0 | 77.70 Neigh | 0.076676 | 0.076676 | 0.076676 | 0.0 | 8.55 Comm | 0.033504 | 0.033504 | 0.033504 | 0.0 | 3.74 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.06 Other | | 0.08907 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51448 ave 51448 max 51448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51448 Ave neighs/atom = 443.517 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 : 1985697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985697 -127.1498 -127.1498 36.860291 -13.993783 0.42717715 124.14748 -127.1498 0 1985700 -127.14983 -127.14983 31.291668 13.711996 8.1983428 71.964665 -127.14983 0 1985800 -127.15015 -127.15015 0.48358386 -0.68651208 0.85039032 1.2868733 -127.15015 0 1985900 -127.15015 -127.15015 0.11169495 0.11234813 0.21687182 0.0058648962 -127.15015 0 1986000 -127.15015 -127.15015 -0.011451596 -0.069234616 0.23936798 -0.20448815 -127.15015 0 1986100 -127.15015 -127.15015 0.016500425 0.019885087 0.0302853 -0.00066911136 -127.15015 0 1986179 -127.15015 -127.15015 -7.0315423e-05 0.00020796491 -0.00025089066 -0.00016802052 -127.15015 0 Loop time of 0.844801 on 1 procs for 482 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 = -127.149803171 -127.150148031 -127.150148031 Force two-norm initial, final = 0.264251 1.09571e-06 Force max component initial, final = 0.256478 5.18369e-07 Final line search alpha, max atom move = 1 5.18369e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67876 | 0.67876 | 0.67876 | 0.0 | 80.35 Neigh | 0.058009 | 0.058009 | 0.058009 | 0.0 | 6.87 Comm | 0.028747 | 0.028747 | 0.028747 | 0.0 | 3.40 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.06 Other | | 0.07867 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51480 ave 51480 max 51480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51480 Ave neighs/atom = 443.793 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 : 1986179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986179 -127.14463 -127.14463 16.986144 0.018644695 0.56798805 50.371799 -127.14463 0 1986200 -127.14468 -127.14468 -1.5628387 -2.3299885 0.066997003 -2.4255246 -127.14468 0 1986300 -127.14469 -127.14469 -0.59464042 -1.2047922 0.41925964 -0.99838875 -127.14469 0 1986400 -127.14469 -127.14469 0.12960578 0.59495453 0.40018953 -0.60632671 -127.14469 0 1986500 -127.14469 -127.14469 -0.33274477 -0.32236835 -0.82193582 0.14606985 -127.14469 0 1986600 -127.14469 -127.14469 -0.15728729 -0.11364759 -0.03537075 -0.32284352 -127.14469 0 1986700 -127.14469 -127.14469 0.14258455 0.15498999 0.12356622 0.14919744 -127.14469 0 1986800 -127.14469 -127.14469 -0.017891686 -0.050857467 -0.035333403 0.032515812 -127.14469 0 1986900 -127.14469 -127.14469 -0.013260889 -0.020662138 -0.0062045477 -0.012915979 -127.14469 0 1987000 -127.14469 -127.14469 -2.488884e-07 5.4723724e-07 -4.5967873e-07 -8.3422371e-07 -127.14469 0 1987071 -127.14469 -127.14469 1.2382596e-07 1.7924886e-07 5.4508382e-08 1.3772065e-07 -127.14469 0 Loop time of 2.03897 on 1 procs for 892 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 = -127.144634589 -127.144688364 -127.144688364 Force two-norm initial, final = 0.106331 4.8194e-10 Force max component initial, final = 0.104075 3.70371e-10 Final line search alpha, max atom move = 1 3.70371e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7013 | 1.7013 | 1.7013 | 0.0 | 83.44 Neigh | 0.022439 | 0.022439 | 0.022439 | 0.0 | 1.10 Comm | 0.057533 | 0.057533 | 0.057533 | 0.0 | 2.82 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.04 Other | | 0.2566 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1987071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987071 -127.14785 -127.14785 -10.663536 0.58600539 -2.7987887 -29.777825 -127.14785 0 1987100 -127.14786 -127.14786 -3.7024122 -3.7095561 -5.640653 -1.7570274 -127.14786 0 1987200 -127.14787 -127.14787 0.33803346 0.37265668 1.3680287 -0.72658499 -127.14787 0 1987300 -127.14787 -127.14787 -0.00099354074 0.043386044 -0.084026076 0.037659411 -127.14787 0 1987400 -127.14787 -127.14787 0.031331906 0.083517537 -0.0093298624 0.019808045 -127.14787 0 1987500 -127.14787 -127.14787 -0.0047364144 -0.00071108592 -0.01801408 0.0045159231 -127.14787 0 1987600 -127.14787 -127.14787 -9.6411582e-05 -0.0006602403 -0.00096311464 0.0013341202 -127.14787 0 1987700 -127.14787 -127.14787 -6.1551866e-05 -7.1886346e-05 -4.2104703e-05 -7.0664549e-05 -127.14787 0 1987800 -127.14787 -127.14787 -5.9461753e-05 -6.3069259e-05 -6.0570856e-05 -5.4745145e-05 -127.14787 0 1987857 -127.14787 -127.14787 -7.9725823e-09 -2.07219e-08 -3.3176964e-08 2.9981117e-08 -127.14787 0 Loop time of 1.20447 on 1 procs for 786 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 = -127.147847254 -127.147866085 -127.147866085 Force two-norm initial, final = 0.0630963 1.04118e-10 Force max component initial, final = 0.0615282 6.85499e-11 Final line search alpha, max atom move = 1 6.85499e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0104 | 1.0104 | 1.0104 | 0.0 | 83.88 Neigh | 0.028059 | 0.028059 | 0.028059 | 0.0 | 2.33 Comm | 0.038063 | 0.038063 | 0.038063 | 0.0 | 3.16 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.06 Other | | 0.1271 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1987857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987857 -127.15949 -127.15949 -33.778029 8.4277591 -4.6097682 -105.15208 -127.15949 0 1987900 -127.15972 -127.15972 2.03929 4.1647254 0.071034319 1.8821101 -127.15972 0 1988000 -127.15973 -127.15973 0.82287636 0.58460777 1.2134702 0.67055108 -127.15973 0 1988100 -127.15973 -127.15973 0.010710161 0.004304953 0.012039798 0.01578573 -127.15973 0 1988200 -127.15973 -127.15973 -0.00026563983 -0.00095259673 -0.00023924256 0.00039491981 -127.15973 0 1988300 -127.15973 -127.15973 1.3925132e-07 -7.9845366e-08 1.1634178e-07 3.8125755e-07 -127.15973 0 1988400 -127.15973 -127.15973 -6.3838298e-09 3.0213621e-08 -4.3557286e-08 -5.8078249e-09 -127.15973 0 1988463 -127.15973 -127.15973 5.8232751e-10 7.6307222e-09 1.5668849e-10 -6.0404281e-09 -127.15973 0 Loop time of 0.998491 on 1 procs for 606 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 = -127.159485486 -127.159732057 -127.159732057 Force two-norm initial, final = 0.222947 2.07965e-11 Force max component initial, final = 0.217263 1.57647e-11 Final line search alpha, max atom move = 1 1.57647e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80344 | 0.80344 | 0.80344 | 0.0 | 80.47 Neigh | 0.07115 | 0.07115 | 0.07115 | 0.0 | 7.13 Comm | 0.033032 | 0.033032 | 0.033032 | 0.0 | 3.31 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.06 Other | | 0.0901 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1988463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988463 -127.17984 -127.17984 -53.204925 15.098608 -1.1600093 -173.55337 -127.17984 0 1988500 -127.1805 -127.1805 -14.967113 -14.797007 -27.173412 -2.9309212 -127.1805 0 1988600 -127.18055 -127.18055 -0.55177217 -0.039830687 -1.3275796 -0.28790618 -127.18055 0 1988700 -127.18055 -127.18055 0.15318444 0.2483613 0.12348173 0.087710283 -127.18055 0 1988800 -127.18055 -127.18055 0.10032935 0.28688122 -0.080283714 0.094390531 -127.18055 0 1988900 -127.18055 -127.18055 -0.003163263 -0.050031314 -0.00078998587 0.041331511 -127.18055 0 1989000 -127.18055 -127.18055 -2.200572e-06 3.4367163e-05 -3.4750835e-05 -6.2180441e-06 -127.18055 0 1989100 -127.18055 -127.18055 -1.4581847e-07 -3.6251725e-07 -5.615839e-08 -1.8779781e-08 -127.18055 0 1989200 -127.18055 -127.18055 1.8899078e-09 1.2000117e-09 1.9297885e-09 2.5399232e-09 -127.18055 0 1989220 -127.18055 -127.18055 -1.3717347e-09 -1.3797731e-09 -5.3200047e-09 2.5845738e-09 -127.18055 0 Loop time of 1.13268 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 = -127.179835501 -127.180550971 -127.180550971 Force two-norm initial, final = 0.368368 1.45652e-11 Force max component initial, final = 0.358556 1.09894e-11 Final line search alpha, max atom move = 1 1.09894e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90421 | 0.90421 | 0.90421 | 0.0 | 79.83 Neigh | 0.075173 | 0.075173 | 0.075173 | 0.0 | 6.64 Comm | 0.041836 | 0.041836 | 0.041836 | 0.0 | 3.69 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.06 Other | | 0.1106 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51483 ave 51483 max 51483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51483 Ave neighs/atom = 443.819 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 : 1989220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989220 -127.20914 -127.20914 -77.504905 19.512966 -1.4282269 -250.59946 -127.20914 0 1989300 -127.21059 -127.21059 -2.5742518 -4.6677239 -3.7058993 0.65086788 -127.21059 0 1989400 -127.21061 -127.21061 -0.66130381 1.1453535 -3.3549966 0.22573163 -127.21061 0 1989500 -127.21061 -127.21061 0.13354235 0.24527161 -0.3318904 0.48724584 -127.21061 0 1989600 -127.21061 -127.21061 0.045186211 0.069051967 0.025796165 0.0407105 -127.21061 0 1989700 -127.21061 -127.21061 -0.00053782583 0.0031363976 0.00099289118 -0.0057427663 -127.21061 0 1989795 -127.21061 -127.21061 4.422356e-05 0.00020151382 -4.0270858e-05 -2.8572286e-05 -127.21061 0 Loop time of 1.15343 on 1 procs for 575 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 = -127.209135545 -127.210609595 -127.210609595 Force two-norm initial, final = 0.530984 4.43982e-07 Force max component initial, final = 0.517646 4.16147e-07 Final line search alpha, max atom move = 1 4.16147e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93515 | 0.93515 | 0.93515 | 0.0 | 81.08 Neigh | 0.095932 | 0.095932 | 0.095932 | 0.0 | 8.32 Comm | 0.033998 | 0.033998 | 0.033998 | 0.0 | 2.95 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.05 Other | | 0.08764 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51515 ave 51515 max 51515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51515 Ave neighs/atom = 444.095 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 : 1989795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989795 -127.24782 -127.24782 -99.411055 23.781091 0.39560815 -322.40986 -127.24782 0 1989800 -127.24939 -127.24939 -154.51124 -96.382038 -102.25325 -264.89844 -127.24939 0 1989900 -127.25027 -127.25027 -2.0266631 -2.6770973 -1.7792054 -1.6236864 -127.25027 0 1990000 -127.25031 -127.25031 -1.9883151 0.91016598 -5.5384571 -1.3366543 -127.25031 0 1990100 -127.25032 -127.25032 -0.22444723 -0.2285907 -0.090140928 -0.35461006 -127.25032 0 1990200 -127.25032 -127.25032 0.0004193471 0.0015163701 0.00014615835 -0.00040448718 -127.25032 0 1990300 -127.25032 -127.25032 -0.00020323557 -0.0017790528 -0.0014785757 0.0026479218 -127.25032 0 1990400 -127.25032 -127.25032 -8.2941895e-07 1.1730485e-06 -3.5704654e-06 -9.0839901e-08 -127.25032 0 1990492 -127.25032 -127.25032 3.9290146e-08 4.1039767e-08 3.2474147e-08 4.4356523e-08 -127.25032 0 Loop time of 1.28732 on 1 procs for 697 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 = -127.247823608 -127.250315837 -127.250315837 Force two-norm initial, final = 0.682942 1.54722e-10 Force max component initial, final = 0.665822 9.16021e-11 Final line search alpha, max atom move = 1 9.16021e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97176 | 0.97176 | 0.97176 | 0.0 | 75.49 Neigh | 0.12893 | 0.12893 | 0.12893 | 0.0 | 10.02 Comm | 0.059546 | 0.059546 | 0.059546 | 0.0 | 4.63 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.05 Other | | 0.1263 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51611 ave 51611 max 51611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51611 Ave neighs/atom = 444.922 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990492 -127.29644 -127.29644 -121.55393 27.416327 0.28717763 -392.36528 -127.29644 0 1990500 -127.29903 -127.29903 -167.87009 -217.9511 -137.48193 -148.17724 -127.29903 0 1990600 -127.30019 -127.30019 -1.4897302 -8.6424983 0.70321473 3.4700929 -127.30019 0 1990700 -127.30022 -127.30022 -0.12667153 0.094902147 -0.99849112 0.52357438 -127.30022 0 1990800 -127.30023 -127.30023 -0.0338892 -0.34346115 -0.14283586 0.3846294 -127.30023 0 1990900 -127.30023 -127.30023 -0.035520474 -0.048000173 0.011147867 -0.069709116 -127.30023 0 1991000 -127.30023 -127.30023 -0.0063183582 -0.0096354971 -0.0068949958 -0.0024245818 -127.30023 0 1991071 -127.30023 -127.30023 -0.0010511121 -0.00033218997 -0.00073963095 -0.0020815153 -127.30023 0 Loop time of 0.905323 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.296439772 -127.300226472 -127.300226472 Force two-norm initial, final = 0.831025 6.99373e-06 Force max component initial, final = 0.810041 4.29729e-06 Final line search alpha, max atom move = 1 4.29729e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68429 | 0.68429 | 0.68429 | 0.0 | 75.59 Neigh | 0.10369 | 0.10369 | 0.10369 | 0.0 | 11.45 Comm | 0.03403 | 0.03403 | 0.03403 | 0.0 | 3.76 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.06 Other | | 0.08264 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51674 ave 51674 max 51674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51674 Ave neighs/atom = 445.466 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 : 1991071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991071 -127.35563 -127.35563 -144.97132 26.536195 0.82863498 -462.27877 -127.35563 0 1991100 -127.36037 -127.36037 11.96449 -7.8984094 60.072207 -16.280328 -127.36037 0 1991200 -127.361 -127.361 -5.1340718 -7.3158514 -2.1880272 -5.8983369 -127.361 0 1991300 -127.36101 -127.36101 -0.76268152 -0.45519482 -3.0824239 1.2495742 -127.36101 0 1991400 -127.36101 -127.36101 0.15570605 1.3003975 -0.81262783 -0.020651497 -127.36101 0 1991500 -127.36101 -127.36101 -0.09996502 -0.32180456 -0.059257634 0.081167135 -127.36101 0 1991600 -127.36101 -127.36101 -0.0051542868 -0.0062991697 -0.008709525 -0.00045416566 -127.36101 0 1991670 -127.36101 -127.36101 -4.6842956e-06 -7.7139731e-06 5.2354882e-06 -1.1574402e-05 -127.36101 0 Loop time of 1.28892 on 1 procs for 599 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 = -127.355633568 -127.361006804 -127.361006804 Force two-norm initial, final = 0.978385 2.01583e-07 Force max component initial, final = 0.954017 4.37211e-08 Final line search alpha, max atom move = 1 4.37211e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98604 | 0.98604 | 0.98604 | 0.0 | 76.50 Neigh | 0.11636 | 0.11636 | 0.11636 | 0.0 | 9.03 Comm | 0.051009 | 0.051009 | 0.051009 | 0.0 | 3.96 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.05 Other | | 0.1348 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51690 ave 51690 max 51690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51690 Ave neighs/atom = 445.603 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 : 1991670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991670 -127.42588 -127.42588 -170.24168 19.662411 0.4396275 -530.82708 -127.42588 0 1991700 -127.43255 -127.43255 -0.61715981 -0.96116226 8.8798409 -9.770158 -127.43255 0 1991800 -127.43311 -127.43311 -0.12964055 -0.86559142 -0.63502743 1.1116972 -127.43311 0 1991900 -127.43311 -127.43311 -0.04402158 0.2032964 -0.11595488 -0.21940626 -127.43311 0 1992000 -127.43311 -127.43311 -0.0035220052 -0.0020400906 -0.0023434399 -0.0061824852 -127.43311 0 1992100 -127.43311 -127.43311 -0.0034293595 0.011392094 0.0069187446 -0.028598917 -127.43311 0 1992200 -127.43311 -127.43311 -0.00072485656 0.019816561 -0.012650085 -0.0093410456 -127.43311 0 1992300 -127.43311 -127.43311 -0.0044671378 -0.01708441 0.0014902753 0.0021927212 -127.43311 0 1992400 -127.43311 -127.43311 0.0030831978 0.0011164916 0.0022232624 0.0059098395 -127.43311 0 1992500 -127.43311 -127.43311 0.0006217207 0.0011101749 0.00077209645 -1.7109228e-05 -127.43311 0 1992517 -127.43311 -127.43311 -0.00018260238 -0.00033618018 -0.00013957918 -7.2047786e-05 -127.43311 0 Loop time of 1.90436 on 1 procs for 847 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 = -127.425875608 -127.43311257 -127.43311257 Force two-norm initial, final = 1.1224 7.66889e-07 Force max component initial, final = 1.095 6.93076e-07 Final line search alpha, max atom move = 1 6.93076e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3727 | 1.3727 | 1.3727 | 0.0 | 72.08 Neigh | 0.20738 | 0.20738 | 0.20738 | 0.0 | 10.89 Comm | 0.076727 | 0.076727 | 0.076727 | 0.0 | 4.03 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.05 Other | | 0.2465 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51706 ave 51706 max 51706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51706 Ave neighs/atom = 445.741 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 : 1992517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992517 -127.50753 -127.50753 -194.87959 10.623413 3.099125 -598.3613 -127.50753 0 1992600 -127.5167 -127.5167 -52.028215 -31.734165 -92.550571 -31.799909 -127.5167 0 1992700 -127.51683 -127.51683 -1.4515874 -1.3398716 -1.9236101 -1.0912806 -127.51683 0 1992800 -127.51683 -127.51683 0.1860135 0.24409062 0.1565067 0.15744318 -127.51683 0 1992900 -127.51683 -127.51683 -0.04577518 -0.029518175 -0.035932676 -0.07187469 -127.51683 0 1993000 -127.51683 -127.51683 -0.0021296974 0.01028872 -0.0078012888 -0.008876523 -127.51683 0 1993100 -127.51683 -127.51683 -0.0015421502 -0.0042374625 6.8454953e-05 -0.00045744295 -127.51683 0 1993200 -127.51683 -127.51683 -4.3222804e-05 -5.4659973e-05 -3.609017e-05 -3.891827e-05 -127.51683 0 1993208 -127.51683 -127.51683 -1.3312993e-05 4.273625e-05 -5.150915e-05 -3.116608e-05 -127.51683 0 Loop time of 1.19176 on 1 procs for 691 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 = -127.507527834 -127.516832926 -127.516832926 Force two-norm initial, final = 1.26422 1.57108e-07 Force max component initial, final = 1.23367 1.06145e-07 Final line search alpha, max atom move = 1 1.06145e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88126 | 0.88126 | 0.88126 | 0.0 | 73.95 Neigh | 0.12119 | 0.12119 | 0.12119 | 0.0 | 10.17 Comm | 0.052906 | 0.052906 | 0.052906 | 0.0 | 4.44 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.06 Other | | 0.1355 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51700 ave 51700 max 51700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51700 Ave neighs/atom = 445.69 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 : 1993208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993208 -127.60035 -127.60035 -215.54519 -4.6820887 6.0741689 -648.02766 -127.60035 0 1993300 -127.61154 -127.61154 18.77079 48.29603 -24.526146 32.542486 -127.61154 0 1993400 -127.61165 -127.61165 1.101454 0.45496239 3.0972428 -0.24784326 -127.61165 0 1993500 -127.61165 -127.61165 -0.27504961 -0.48602228 -0.11288574 -0.2262408 -127.61165 0 1993600 -127.61165 -127.61165 -0.069952812 -0.21718087 -0.072007823 0.079330254 -127.61165 0 1993700 -127.61165 -127.61165 -0.060883169 -0.018768745 -0.12172286 -0.042157908 -127.61165 0 1993800 -127.61165 -127.61165 -0.017182112 -0.035597466 -0.017213993 0.0012651229 -127.61165 0 1993900 -127.61165 -127.61165 -0.0095218002 -0.011178809 -0.0061650029 -0.011221589 -127.61165 0 1994000 -127.61165 -127.61165 -5.1746012e-09 -7.0338207e-07 -8.6191085e-07 1.5497691e-06 -127.61165 0 1994100 -127.61165 -127.61165 -5.7912281e-09 4.9206626e-09 -2.9835912e-08 7.5415649e-09 -127.61165 0 1994112 -127.61165 -127.61165 -4.6302486e-09 -3.1613502e-08 2.7331351e-08 -9.6085942e-09 -127.61165 0 Loop time of 1.56297 on 1 procs for 904 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 = -127.600349234 -127.611651976 -127.611651976 Force two-norm initial, final = 1.36964 8.95094e-11 Force max component initial, final = 1.33531 6.50954e-11 Final line search alpha, max atom move = 1 6.50954e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1902 | 1.1902 | 1.1902 | 0.0 | 76.15 Neigh | 0.16095 | 0.16095 | 0.16095 | 0.0 | 10.30 Comm | 0.062341 | 0.062341 | 0.062341 | 0.0 | 3.99 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.06 Other | | 0.1484 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51764 ave 51764 max 51764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51764 Ave neighs/atom = 446.241 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994112 -127.70279 -127.70279 -229.71166 -21.491186 15.848009 -683.4918 -127.70279 0 1994200 -127.7155 -127.7155 10.109664 0.96653872 14.565582 14.796871 -127.7155 0 1994300 -127.71569 -127.71569 -3.6216662 4.7104157 -10.672594 -4.9028206 -127.71569 0 1994400 -127.71571 -127.71571 -0.57785523 -2.5522973 2.9846709 -2.1659393 -127.71571 0 1994500 -127.71571 -127.71571 -0.57659499 -0.21579494 -1.0579466 -0.4560434 -127.71571 0 1994600 -127.71571 -127.71571 0.028108704 0.1817745 -0.17899401 0.081545622 -127.71571 0 1994700 -127.71571 -127.71571 0.024359195 0.05743613 -0.0002255199 0.015866974 -127.71571 0 1994800 -127.71571 -127.71571 0.043589948 0.032596994 0.10080993 -0.0026370816 -127.71571 0 1994900 -127.71571 -127.71571 0.002050594 0.019160276 -0.018598276 0.0055897818 -127.71571 0 1995000 -127.71571 -127.71571 5.8648339e-05 7.2705455e-05 1.7359048e-05 8.5880514e-05 -127.71571 0 1995100 -127.71571 -127.71571 2.8651573e-05 1.4604946e-05 3.880752e-05 3.2542253e-05 -127.71571 0 1995175 -127.71571 -127.71571 6.9350673e-08 -3.9683178e-06 2.3406348e-06 1.8357351e-06 -127.71571 0 Loop time of 1.95102 on 1 procs for 1063 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 = -127.702794552 -127.715708004 -127.715708004 Force two-norm initial, final = 1.44595 1.03387e-08 Force max component initial, final = 1.40752 8.16583e-09 Final line search alpha, max atom move = 1 8.16583e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4789 | 1.4789 | 1.4789 | 0.0 | 75.80 Neigh | 0.21049 | 0.21049 | 0.21049 | 0.0 | 10.79 Comm | 0.070841 | 0.070841 | 0.070841 | 0.0 | 3.63 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.06 Other | | 0.1894 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51780 ave 51780 max 51780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51780 Ave neighs/atom = 446.379 Neighbor list builds = 173 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 : 1995175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995175 -127.81115 -127.81115 -237.26577 -48.160834 28.882514 -692.51898 -127.81115 0 1995200 -127.82298 -127.82298 -16.864247 45.0254 -44.190676 -51.427464 -127.82298 0 1995300 -127.82469 -127.82469 -31.716688 -60.420428 -10.71646 -24.013175 -127.82469 0 1995400 -127.82473 -127.82473 -0.034911474 0.4190646 0.20177325 -0.72557227 -127.82473 0 1995500 -127.82473 -127.82473 -0.28277354 -0.68386956 -0.29775342 0.13330234 -127.82473 0 1995600 -127.82473 -127.82473 0.10427421 0.020434792 0.1885266 0.10386123 -127.82473 0 1995700 -127.82473 -127.82473 0.0009181141 0.0010233921 0.0013262723 0.00040467797 -127.82473 0 1995800 -127.82473 -127.82473 6.3300465e-06 1.7315105e-05 -1.4330782e-06 3.1081124e-06 -127.82473 0 1995900 -127.82473 -127.82473 -7.5919897e-09 -1.7811547e-08 -4.6338104e-09 -3.3061117e-10 -127.82473 0 1995910 -127.82473 -127.82473 -2.5620947e-09 1.1106504e-10 -6.3004473e-10 -7.1673045e-09 -127.82473 0 Loop time of 1.40037 on 1 procs for 735 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 = -127.811149539 -127.824733268 -127.824733268 Force two-norm initial, final = 1.46897 4.59884e-11 Force max component initial, final = 1.4252 1.47516e-11 Final line search alpha, max atom move = 1 1.47516e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0751 | 1.0751 | 1.0751 | 0.0 | 76.77 Neigh | 0.13466 | 0.13466 | 0.13466 | 0.0 | 9.62 Comm | 0.050135 | 0.050135 | 0.050135 | 0.0 | 3.58 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.06 Other | | 0.1395 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51863 ave 51863 max 51863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51863 Ave neighs/atom = 447.095 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1995910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995910 -127.91874 -127.91874 -230.67197 -81.366525 48.92607 -659.57546 -127.91874 0 1996000 -127.93111 -127.93111 -2.8215964 12.997238 -2.8587239 -18.603304 -127.93111 0 1996100 -127.93129 -127.93129 -8.7813522 -7.375054 -4.7746422 -14.19436 -127.93129 0 1996200 -127.9313 -127.9313 -0.76602778 -2.2436591 0.85577599 -0.9102002 -127.9313 0 1996300 -127.9313 -127.9313 -0.017060197 -0.083813948 0.28617658 -0.25354322 -127.9313 0 1996400 -127.9313 -127.9313 -0.0067313371 -0.0020690654 -0.01763079 -0.00049415633 -127.9313 0 1996500 -127.9313 -127.9313 0.018999827 0.0054027217 0.024149519 0.027447239 -127.9313 0 1996600 -127.9313 -127.9313 -0.0056244864 -0.0037316823 -0.001250667 -0.01189111 -127.9313 0 1996700 -127.9313 -127.9313 1.5554215e-06 2.834989e-05 -1.5451518e-05 -8.232107e-06 -127.9313 0 1996800 -127.9313 -127.9313 -3.5197357e-07 -3.4240227e-07 -3.5375105e-07 -3.5976738e-07 -127.9313 0 1996846 -127.9313 -127.9313 1.0638997e-09 1.809478e-09 5.5766922e-10 8.2455192e-10 -127.9313 0 Loop time of 1.84193 on 1 procs for 936 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 = -127.918743583 -127.931300594 -127.931300594 Force two-norm initial, final = 1.40885 8.08946e-12 Force max component initial, final = 1.35654 3.71901e-12 Final line search alpha, max atom move = 1 3.71901e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4099 | 1.4099 | 1.4099 | 0.0 | 76.55 Neigh | 0.16892 | 0.16892 | 0.16892 | 0.0 | 9.17 Comm | 0.083588 | 0.083588 | 0.083588 | 0.0 | 4.54 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.05 Other | | 0.1782 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996846 -128.01491 -128.01491 -206.85486 -119.3245 76.434442 -577.67453 -128.01491 0 1996900 -128.02398 -128.02398 2.8347383 8.3977102 3.9163427 -3.8098381 -128.02398 0 1997000 -128.02435 -128.02435 0.96844387 2.5102246 -1.6343969 2.0295039 -128.02435 0 1997100 -128.02436 -128.02436 -0.43237836 -0.14847947 -0.83008958 -0.31856602 -128.02436 0 1997200 -128.02436 -128.02436 0.47623154 0.062917663 0.70542586 0.66035108 -128.02436 0 1997300 -128.02436 -128.02436 0.018228811 0.061156339 -0.065755357 0.059285451 -128.02436 0 1997400 -128.02436 -128.02436 -0.0023866697 -0.006929473 0.0094244364 -0.0096549726 -128.02436 0 1997500 -128.02436 -128.02436 -0.03263765 -0.017419371 -0.065783646 -0.014709933 -128.02436 0 1997600 -128.02436 -128.02436 0.00027714039 0.00041336586 0.00029788308 0.00012017222 -128.02436 0 1997606 -128.02436 -128.02436 2.3053031e-06 1.9596559e-05 -5.341299e-06 -7.3393507e-06 -128.02436 0 Loop time of 1.82365 on 1 procs for 760 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 = -128.01490828 -128.024363502 -128.024363502 Force two-norm initial, final = 1.25566 5.20191e-07 Force max component initial, final = 1.1874 1.07972e-07 Final line search alpha, max atom move = 1 1.07972e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.321 | 1.321 | 1.321 | 0.0 | 72.44 Neigh | 0.23335 | 0.23335 | 0.23335 | 0.0 | 12.80 Comm | 0.078718 | 0.078718 | 0.078718 | 0.0 | 4.32 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.05 Other | | 0.1895 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997606 -128.08675 -128.08675 -155.9228 -162.88553 111.8788 -416.76167 -128.08675 0 1997700 -128.09159 -128.09159 -1.7496153 -4.2197637 -3.5569312 2.5278491 -128.09159 0 1997800 -128.09168 -128.09168 -0.3213654 -0.24389369 0.016245951 -0.73644845 -128.09168 0 1997900 -128.09168 -128.09168 0.1408652 0.14286798 0.2106106 0.069117035 -128.09168 0 1998000 -128.09168 -128.09168 0.058732515 0.087440036 0.055645283 0.033112224 -128.09168 0 1998100 -128.09168 -128.09168 -0.019178358 -0.014797356 -0.079341148 0.036603432 -128.09168 0 1998200 -128.09168 -128.09168 0.0219806 0.061348099 0.10815762 -0.10356392 -128.09168 0 1998300 -128.09168 -128.09168 0.00087809895 0.00068544741 -0.0037380994 0.0056869488 -128.09168 0 1998400 -128.09168 -128.09168 -0.00098706761 -0.00070844098 -0.00080010183 -0.00145266 -128.09168 0 1998500 -128.09168 -128.09168 -3.8025195e-06 1.6867264e-05 2.2971563e-05 -5.1246385e-05 -128.09168 0 1998600 -128.09168 -128.09168 4.7947371e-07 7.6794656e-07 2.2567299e-06 -1.5862553e-06 -128.09168 0 1998687 -128.09168 -128.09168 3.0537969e-08 3.7935033e-08 3.8575174e-08 1.5103701e-08 -128.09168 0 Loop time of 2.00546 on 1 procs for 1081 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 = -128.086751431 -128.09168062 -128.09168062 Force two-norm initial, final = 0.970719 1.86342e-10 Force max component initial, final = 0.856225 7.9208e-11 Final line search alpha, max atom move = 1 7.9208e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5808 | 1.5808 | 1.5808 | 0.0 | 78.82 Neigh | 0.1367 | 0.1367 | 0.1367 | 0.0 | 6.82 Comm | 0.072233 | 0.072233 | 0.072233 | 0.0 | 3.60 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.06 Other | | 0.2142 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51847 ave 51847 max 51847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51847 Ave neighs/atom = 446.957 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 : 1998687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998687 -128.12358 -128.12358 -76.103082 -172.96882 149.91311 -205.25353 -128.12358 0 1998700 -128.1246 -128.1246 5.935499 37.314412 -7.9974023 -11.510513 -128.1246 0 1998800 -128.12482 -128.12482 1.9532212 -1.6090192 2.7785674 4.6901153 -128.12482 0 1998900 -128.12483 -128.12483 0.013513547 -0.06233316 -0.183512 0.2863858 -128.12483 0 1999000 -128.12483 -128.12483 -0.011926173 -0.0034810088 -0.022891393 -0.0094061162 -128.12483 0 1999100 -128.12483 -128.12483 0.0013303857 0.0021119729 0.0015921616 0.00028702262 -128.12483 0 1999200 -128.12483 -128.12483 6.1109318e-07 1.1893271e-05 -2.5565046e-06 -7.5034867e-06 -128.12483 0 1999212 -128.12483 -128.12483 1.7125409e-06 1.3508223e-06 2.658247e-06 1.1285533e-06 -128.12483 0 Loop time of 1.00444 on 1 procs for 525 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 = -128.123576183 -128.124828095 -128.124828095 Force two-norm initial, final = 0.640251 8.18808e-09 Force max component initial, final = 0.421544 5.45711e-09 Final line search alpha, max atom move = 1 5.45711e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75655 | 0.75655 | 0.75655 | 0.0 | 75.32 Neigh | 0.11054 | 0.11054 | 0.11054 | 0.0 | 11.01 Comm | 0.037072 | 0.037072 | 0.037072 | 0.0 | 3.69 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.07 Other | | 0.0994 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51941 ave 51941 max 51941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51941 Ave neighs/atom = 447.767 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 : 1999212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.57 | 4.57 | 4.57 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999212 -128.12396 -128.12396 2.1106856 -176.46691 177.38392 5.4150476 -128.12396 0 1999300 -128.12406 -128.12406 0.0076258763 -0.004394972 0.017634865 0.0096377361 -128.12406 0 1999400 -128.12406 -128.12406 0.0047514981 0.0056232493 0.0075667538 0.0010644912 -128.12406 0 1999422 -128.12406 -128.12406 0.005412577 0.0013014652 0.0020001848 0.012936081 -128.12406 0 Loop time of 0.606752 on 1 procs for 210 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 = -128.123963864 -128.124064224 -128.124064224 Force two-norm initial, final = 0.513924 3.19519e-05 Force max component initial, final = 0.364249 2.65636e-05 Final line search alpha, max atom move = 1 2.65636e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4613 | 0.4613 | 0.4613 | 0.0 | 76.03 Neigh | 0.014801 | 0.014801 | 0.014801 | 0.0 | 2.44 Comm | 0.029051 | 0.029051 | 0.029051 | 0.0 | 4.79 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.04 Other | | 0.1013 | | | 16.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51943 ave 51943 max 51943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51943 Ave neighs/atom = 447.784 Neighbor list builds = 2 Dangerous builds = 1 All done Total wall time: 1:22:43 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.84092 4.84092 4.84092 Created orthogonal box = (0 0 0) to (5.92889 3.42304 162.104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.90518 6.84609 8.38471 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 = 14.5439 ghost atom cutoff = 14.5439 binsize = 7.27195, bins = 1 1 23 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -125.68041 -125.68041 5506.3529 -434.5956 -434.5956 17388.25 -125.68041 0 100 -127.62068 -127.62068 -4.7268081 -85.067737 126.3221 -55.434787 -127.62068 0 200 -127.62931 -127.62931 24.251801 -23.329146 59.293056 36.791492 -127.62931 0 300 -127.63422 -127.63422 -18.410204 -13.979256 -14.513688 -26.737667 -127.63422 0 400 -127.63484 -127.63484 1.4568228 12.265752 -6.2467703 -1.6485132 -127.63484 0 500 -127.63486 -127.63486 -0.74758316 -4.7443061 0.37630968 2.1252469 -127.63486 0 600 -127.63487 -127.63487 -0.63641086 0.34661632 -1.8442067 -0.41164218 -127.63487 0 700 -127.81821 -127.81821 1224.7123 2126.7361 640.38034 907.02058 -127.81821 0 800 -127.96911 -127.96911 -149.51926 -259.45834 10.614355 -199.7138 -127.96911 0 900 -128.03871 -128.03871 82.409871 -63.125413 200.05489 110.30014 -128.03871 0 1000 -128.07074 -128.07074 26.655605 -72.859366 3.6560282 149.17015 -128.07074 0 1100 -128.08296 -128.08296 12.382609 -83.784262 18.286849 102.64524 -128.08296 0 1200 -128.08655 -128.08655 81.685583 244.94002 -57.54127 57.657996 -128.08655 0 1300 -128.09518 -128.09518 -214.2549 -376.2155 -122.26098 -144.28822 -128.09518 0 1400 -128.09771 -128.09771 -29.005861 8.211165 -71.253637 -23.975111 -128.09771 0 1500 -128.0987 -128.0987 9.7549379 31.947169 -22.46909 19.786734 -128.0987 0 1600 -128.09898 -128.09898 0.77889138 -3.3347102 0.81793736 4.853447 -128.09898 0 1700 -128.09912 -128.09912 2.5356287 1.4898221 4.6356416 1.4814224 -128.09912 0 1800 -128.09916 -128.09916 8.7008254 12.331477 15.761431 -1.990432 -128.09916 0 1900 -128.09923 -128.09923 12.729743 23.056075 16.639365 -1.5062118 -128.09923 0 2000 -128.09933 -128.09933 5.8514196 -20.405266 8.1967804 29.762744 -128.09933 0 2100 -128.09937 -128.09937 1.6787698 1.2921624 5.4081141 -1.663967 -128.09937 0 2200 -128.09938 -128.09938 0.277262 0.53913691 -0.14503043 0.43767952 -128.09938 0 2300 -128.09938 -128.09938 0.46261324 0.49175109 0.42930643 0.46678218 -128.09938 0 2400 -128.09938 -128.09938 -0.14190605 0.099174454 -0.26800461 -0.25688799 -128.09938 0 2500 -128.09938 -128.09938 0.036596734 0.011304073 0.0779019 0.020584231 -128.09938 0 2600 -128.09938 -128.09938 0.095201777 0.052592954 0.25165287 -0.018640489 -128.09938 0 2700 -128.09938 -128.09938 0.023884497 0.036986887 0.0091728006 0.025493802 -128.09938 0 2800 -128.09938 -128.09938 0.010642193 0.015345974 0.020416826 -0.003836222 -128.09938 0 2900 -128.09938 -128.09938 -0.010333829 -0.0075484148 -0.016536003 -0.0069170693 -128.09938 0 3000 -128.09938 -128.09938 -0.0025299114 -0.0025705864 -0.0023962632 -0.0026228847 -128.09938 0 3100 -128.09938 -128.09938 -0.00072471128 -0.0012155224 -0.00029476907 -0.00066384239 -128.09938 0 3200 -128.09938 -128.09938 -0.00011256279 -0.0013725767 -0.00065993127 0.0016948196 -128.09938 0 3300 -128.09938 -128.09938 2.3327513e-07 -1.2325587e-05 -8.7261915e-06 2.1751604e-05 -128.09938 0 3400 -128.09938 -128.09938 2.4939117e-06 2.8960039e-06 2.4274719e-06 2.1582593e-06 -128.09938 0 3500 -128.09938 -128.09938 -1.3001338e-08 -1.3597904e-07 1.0925894e-07 -1.2283908e-08 -128.09938 0 3533 -128.09938 -128.09938 1.6828904e-09 -3.9755486e-08 -1.5690656e-08 6.0494813e-08 -128.09938 0 Loop time of 6.77534 on 1 procs for 3533 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 = -125.680414404 -128.099377999 -128.099377999 Force two-norm initial, final = 37.9388 1.71813e-10 Force max component initial, final = 35.7048 1.2422e-10 Final line search alpha, max atom move = 1 1.2422e-10 Iterations, force evaluations = 3533 7061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6364 | 4.6364 | 4.6364 | 0.0 | 68.43 Neigh | 1.291 | 1.291 | 1.291 | 0.0 | 19.05 Comm | 0.28183 | 0.28183 | 0.28183 | 0.0 | 4.16 Output | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5652 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7644 ave 7644 max 7644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51158 ave 51158 max 51158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51158 Ave neighs/atom = 441.017 Neighbor list builds = 1332 Dangerous builds = 848 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3533 -125.66616 -125.66616 5478.301 1142.6452 -1965.8874 17258.145 -125.66616 0 3600 -127.55584 -127.55584 -12.74244 -2.6043864 38.476241 -74.099174 -127.55584 0 3700 -127.58932 -127.58932 -23.43475 -81.54237 -70.92991 82.168031 -127.58932 0 3800 -127.59551 -127.59551 -8.0190789 -6.5980223 -3.5206847 -13.93853 -127.59551 0 3900 -127.78736 -127.78736 232.3277 157.45741 288.46664 251.05906 -127.78736 0 4000 -128.01741 -128.01741 70.416062 -300.78515 398.02004 114.01329 -128.01741 0 4100 -128.06625 -128.06625 -0.82031253 45.11659 -62.608706 15.031178 -128.06625 0 4200 -128.09333 -128.09333 -31.490589 12.952415 21.068653 -128.49284 -128.09333 0 4300 -128.102 -128.102 4.9139424 5.0327582 8.816281 0.89278801 -128.102 0 4400 -128.11626 -128.11626 -31.622709 -51.057917 -33.514955 -10.295256 -128.11626 0 4500 -128.1208 -128.1208 12.853915 -18.629689 25.400899 31.790535 -128.1208 0 4600 -128.12331 -128.12331 39.35899 43.961332 39.496221 34.619418 -128.12331 0 4700 -128.12676 -128.12676 -14.150887 -1.1086226 -8.5692333 -32.774806 -128.12676 0 4800 -128.12799 -128.12799 -1.7395384 -1.619368 0.16025238 -3.7594995 -128.12799 0 4900 -128.1281 -128.1281 -0.60339117 -0.64587428 -0.39784836 -0.76645087 -128.1281 0 5000 -128.12819 -128.12819 -2.6753045 -2.5844164 -3.2605807 -2.1809163 -128.12819 0 5100 -128.12831 -128.12831 -0.48177617 -0.33885129 -0.66242164 -0.44405558 -128.12831 0 5200 -128.12831 -128.12831 0.07413743 -0.42048652 0.025464535 0.61743428 -128.12831 0 5300 -128.12831 -128.12831 -0.24628252 -0.12471592 -0.36410006 -0.25003157 -128.12831 0 5400 -128.12831 -128.12831 -0.38397492 -0.49564041 -0.14855247 -0.50773189 -128.12831 0 5500 -128.12831 -128.12831 -0.38889026 -0.54628373 -0.19040138 -0.42998568 -128.12831 0 5600 -128.12831 -128.12831 -0.16137154 -0.35373553 0.0025436509 -0.13292273 -128.12831 0 5700 -128.12831 -128.12831 -0.13262532 0.19445132 -0.31305265 -0.27927464 -128.12831 0 5800 -128.12831 -128.12831 -0.034122263 -0.018565166 -0.050099077 -0.033702545 -128.12831 0 5900 -128.12831 -128.12831 0.0053473923 0.024613957 -0.0020044684 -0.0065673121 -128.12831 0 5949 -128.12831 -128.12831 -0.00068629896 -0.0070523637 0.0015871196 0.0034063472 -128.12831 0 Loop time of 5.64164 on 1 procs for 2416 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 = -125.666157608 -128.128313609 -128.128313609 Force two-norm initial, final = 37.8988 1.64658e-05 Force max component initial, final = 35.4425 1.4449e-05 Final line search alpha, max atom move = 1 1.4449e-05 Iterations, force evaluations = 2416 4828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6021 | 3.6021 | 3.6021 | 0.0 | 63.85 Neigh | 1.3491 | 1.3491 | 1.3491 | 0.0 | 23.91 Comm | 0.22452 | 0.22452 | 0.22452 | 0.0 | 3.98 Output | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4652 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52034 ave 52034 max 52034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52034 Ave neighs/atom = 448.569 Neighbor list builds = 1122 Dangerous builds = 758 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5949 -128.1279 -128.1279 0.98492766 -28.992915 29.326681 2.6210167 -128.1279 0 6000 -128.1279 -128.1279 0.037936669 0.10536051 0.06765445 -0.059204957 -128.1279 0 6100 -128.1279 -128.1279 -0.0010168908 -0.0055382821 -0.0055120817 0.0079996914 -128.1279 0 6200 -128.1279 -128.1279 3.3836183e-06 -1.4617738e-06 1.8129124e-05 -6.5164959e-06 -128.1279 0 6300 -128.1279 -128.1279 -2.5029933e-07 -3.3081654e-07 -1.2163721e-07 -2.9844425e-07 -128.1279 0 6400 -128.1279 -128.1279 4.3721539e-10 1.161798e-08 3.8416045e-09 -1.4147938e-08 -128.1279 0 6462 -128.1279 -128.1279 -3.1540798e-09 -9.7952337e-09 -4.0475738e-09 4.3805682e-09 -128.1279 0 Loop time of 0.926914 on 1 procs for 513 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 = -128.127900867 -128.127903758 -128.127903758 Force two-norm initial, final = 0.0848623 2.36219e-11 Force max component initial, final = 0.0602199 2.01146e-11 Final line search alpha, max atom move = 1 2.01146e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79214 | 0.79214 | 0.79214 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030045 | 0.030045 | 0.030045 | 0.0 | 3.24 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.07 Other | | 0.1039 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52033 ave 52033 max 52033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52033 Ave neighs/atom = 448.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6462 -128.1267 -128.1267 2.8791078 -28.646745 29.644223 7.6398449 -128.1267 0 6500 -128.1267 -128.1267 1.0805568 1.3220584 0.90703702 1.0125748 -128.1267 0 6600 -128.1267 -128.1267 -0.079091803 0.016583081 -0.36178098 0.10792249 -128.1267 0 6700 -128.1267 -128.1267 0.13039427 0.23549296 0.090749361 0.064940495 -128.1267 0 6800 -128.1267 -128.1267 -0.013910941 0.0062224782 -0.0080835504 -0.039871751 -128.1267 0 6900 -128.1267 -128.1267 -0.00098330122 -0.00090524414 -0.00080022809 -0.0012444314 -128.1267 0 6982 -128.1267 -128.1267 0.00029027308 0.00029583614 0.00017134531 0.0004036378 -128.1267 0 Loop time of 0.930921 on 1 procs for 520 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 = -128.126698315 -128.126702567 -128.126702567 Force two-norm initial, final = 0.0861829 1.0875e-06 Force max component initial, final = 0.060872 8.28836e-07 Final line search alpha, max atom move = 1 8.28836e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79824 | 0.79824 | 0.79824 | 0.0 | 85.75 Neigh | 0.0040448 | 0.0040448 | 0.0040448 | 0.0 | 0.43 Comm | 0.030106 | 0.030106 | 0.030106 | 0.0 | 3.23 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.07 Other | | 0.09774 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51993 ave 51993 max 51993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51993 Ave neighs/atom = 448.216 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 : 6982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6982 -128.12475 -128.12475 4.6706107 -28.250722 29.883391 12.379164 -128.12475 0 7000 -128.12475 -128.12475 -2.9950163 -3.4198275 -2.3546648 -3.2105566 -128.12475 0 7100 -128.12476 -128.12476 -0.021507149 0.035078346 -0.056329769 -0.043270025 -128.12476 0 7200 -128.12476 -128.12476 -0.027346033 -0.032630181 0.013455579 -0.062863496 -128.12476 0 7300 -128.12476 -128.12476 -0.0094835284 -0.024331321 -0.021263883 0.017144619 -128.12476 0 7400 -128.12476 -128.12476 0.00057517267 0.00027173126 0.00076818879 0.00068559794 -128.12476 0 7441 -128.12476 -128.12476 -4.289027e-05 -1.8369267e-05 -4.0061867e-05 -7.0239675e-05 -128.12476 0 Loop time of 0.775449 on 1 procs for 459 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 = -128.124748477 -128.124755223 -128.124755223 Force two-norm initial, final = 0.0884208 1.72174e-07 Force max component initial, final = 0.0613635 1.44232e-07 Final line search alpha, max atom move = 1 1.44232e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65604 | 0.65604 | 0.65604 | 0.0 | 84.60 Neigh | 0.006881 | 0.006881 | 0.006881 | 0.0 | 0.89 Comm | 0.024555 | 0.024555 | 0.024555 | 0.0 | 3.17 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.07 Other | | 0.08733 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51945 ave 51945 max 51945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51945 Ave neighs/atom = 447.802 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 : 7441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7441 -128.1221 -128.1221 6.3518745 -27.804435 30.042423 16.817636 -128.1221 0 7500 -128.12211 -128.12211 -0.15235642 -0.0014716618 -0.66315647 0.20755886 -128.12211 0 7600 -128.12211 -128.12211 -0.055740568 0.14809194 -0.40650243 0.091188787 -128.12211 0 7700 -128.12211 -128.12211 0.0020038863 -0.012921645 0.0090043846 0.0099289194 -128.12211 0 7800 -128.12211 -128.12211 3.1064837e-05 0.00031146254 -0.00023130923 1.3041199e-05 -128.12211 0 7900 -128.12211 -128.12211 -1.1331051e-07 -4.079202e-08 -1.8240805e-07 -1.1673147e-07 -128.12211 0 7975 -128.12211 -128.12211 -1.3285918e-10 -5.6062542e-09 1.9479197e-09 3.2597569e-09 -128.12211 0 Loop time of 0.919339 on 1 procs for 534 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 = -128.122099691 -128.122109828 -128.122109828 Force two-norm initial, final = 0.091293 1.81025e-11 Force max component initial, final = 0.0616906 1.15128e-11 Final line search alpha, max atom move = 1 1.15128e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79097 | 0.79097 | 0.79097 | 0.0 | 86.04 Neigh | 0.007267 | 0.007267 | 0.007267 | 0.0 | 0.79 Comm | 0.029608 | 0.029608 | 0.029608 | 0.0 | 3.22 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.09074 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 7975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7975 -128.1188 -128.1188 7.918288 -27.312656 30.123157 20.944363 -128.1188 0 8000 -128.11882 -128.11882 -0.78872623 -2.8463364 0.49255533 -0.012397587 -128.11882 0 8100 -128.11882 -128.11882 -0.028759512 -0.060523744 0.0032637001 -0.029018492 -128.11882 0 8200 -128.11882 -128.11882 -0.011275488 -0.0031862239 -0.016036559 -0.01460368 -128.11882 0 8300 -128.11882 -128.11882 -0.00023928546 -0.00057402055 5.5462502e-06 -0.00014938208 -128.11882 0 8366 -128.11882 -128.11882 5.2911584e-05 7.228519e-05 6.8504674e-05 1.794489e-05 -128.11882 0 Loop time of 1.11638 on 1 procs for 391 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 = -128.118802435 -128.118816629 -128.118816629 Force two-norm initial, final = 0.0945506 2.3279e-07 Force max component initial, final = 0.0618572 1.48445e-07 Final line search alpha, max atom move = 1 1.48445e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98325 | 0.98325 | 0.98325 | 0.0 | 88.07 Neigh | 0.0092013 | 0.0092013 | 0.0092013 | 0.0 | 0.82 Comm | 0.023302 | 0.023302 | 0.023302 | 0.0 | 2.09 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.04 Other | | 0.1 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 8366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8366 -128.11491 -128.11491 9.3655386 -26.781261 30.127314 24.750563 -128.11491 0 8400 -128.11493 -128.11493 0.39947344 0.25668713 0.67466817 0.26706503 -128.11493 0 8500 -128.11493 -128.11493 0.012500424 0.010044842 0.011744438 0.015711991 -128.11493 0 8600 -128.11493 -128.11493 0.0015174187 0.00049944774 0.0026773452 0.0013754633 -128.11493 0 8700 -128.11493 -128.11493 0.00011265685 0.00043503385 -0.00036311162 0.00026604833 -128.11493 0 8791 -128.11493 -128.11493 -2.1267253e-08 -5.0589331e-08 5.8293712e-08 -7.150614e-08 -128.11493 0 Loop time of 0.988314 on 1 procs for 425 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 = -128.114908592 -128.114927291 -128.114927291 Force two-norm initial, final = 0.0979797 2.1818e-10 Force max component initial, final = 0.0618667 1.46837e-10 Final line search alpha, max atom move = 1 1.46837e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82537 | 0.82537 | 0.82537 | 0.0 | 83.51 Neigh | 0.026043 | 0.026043 | 0.026043 | 0.0 | 2.64 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 2.50 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.05 Other | | 0.1116 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8791 -128.11047 -128.11047 10.691135 -26.21584 30.05731 28.231934 -128.11047 0 8800 -128.11049 -128.11049 1.2499741 1.54768 0.8856822 1.3165602 -128.11049 0 8900 -128.11049 -128.11049 -0.010026154 -0.017489074 0.0059219737 -0.018511361 -128.11049 0 9000 -128.11049 -128.11049 -3.9045053e-05 -0.00012216323 8.0430683e-05 -7.5402616e-05 -128.11049 0 9100 -128.11049 -128.11049 -6.7033544e-06 1.1351617e-05 -2.7186724e-05 -4.2749556e-06 -128.11049 0 9200 -128.11049 -128.11049 2.0035076e-08 4.2148121e-08 7.6234685e-08 -5.8277578e-08 -128.11049 0 9254 -128.11049 -128.11049 1.0725847e-08 1.2927978e-08 1.0329414e-08 8.9201503e-09 -128.11049 0 Loop time of 0.720875 on 1 procs for 463 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 = -128.110470766 -128.110494215 -128.110494215 Force two-norm initial, final = 0.101407 4.23809e-11 Force max component initial, final = 0.0617241 2.65499e-11 Final line search alpha, max atom move = 1 2.65499e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58801 | 0.58801 | 0.58801 | 0.0 | 81.57 Neigh | 0.035581 | 0.035581 | 0.035581 | 0.0 | 4.94 Comm | 0.024723 | 0.024723 | 0.024723 | 0.0 | 3.43 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.07 Other | | 0.0719 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9254 -128.10554 -128.10554 11.894305 -25.621292 29.91646 31.387746 -128.10554 0 9300 -128.10557 -128.10557 0.2639335 0.8595633 -1.2527559 1.1849931 -128.10557 0 9400 -128.10557 -128.10557 -0.069982935 0.082357582 0.045544077 -0.33785046 -128.10557 0 9500 -128.10557 -128.10557 0.15191285 0.10072738 0.03659641 0.31841477 -128.10557 0 9600 -128.10557 -128.10557 0.048493452 0.054009925 -0.072648609 0.16411904 -128.10557 0 9700 -128.10557 -128.10557 -0.00032018664 0.0011431406 -0.00093929065 -0.0011644099 -128.10557 0 9800 -128.10557 -128.10557 -1.753479e-06 -5.5629043e-06 1.3555873e-06 -1.0531199e-06 -128.10557 0 9900 -128.10557 -128.10557 -6.7799719e-08 -7.5805952e-07 2.7763293e-07 2.7702743e-07 -128.10557 0 9994 -128.10557 -128.10557 -2.6703816e-10 6.9855645e-10 1.5502588e-09 -3.0499297e-09 -128.10557 0 Loop time of 1.40137 on 1 procs for 740 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 = -128.105541655 -128.10556992 -128.10556992 Force two-norm initial, final = 0.104699 8.8428e-12 Force max component initial, final = 0.0644575 6.26325e-12 Final line search alpha, max atom move = 1 6.26325e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1785 | 1.1785 | 1.1785 | 0.0 | 84.10 Neigh | 0.016363 | 0.016363 | 0.016363 | 0.0 | 1.17 Comm | 0.040429 | 0.040429 | 0.040429 | 0.0 | 2.88 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.06 Other | | 0.165 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 9994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9994 -128.10017 -128.10017 12.975365 -25.002475 29.708228 34.220341 -128.10017 0 10000 -128.10019 -128.10019 9.2786513 -10.370066 35.614803 2.5912169 -128.10019 0 10100 -128.10021 -128.10021 -0.77583788 -0.97925529 -0.96461948 -0.38363888 -128.10021 0 10200 -128.10021 -128.10021 -0.41975828 -0.44338419 -0.37468555 -0.44120511 -128.10021 0 10300 -128.10021 -128.10021 0.0053967828 0.026809119 -0.12151801 0.11089924 -128.10021 0 10400 -128.10021 -128.10021 0.19145309 0.31487673 0.42769956 -0.168217 -128.10021 0 10500 -128.10021 -128.10021 0.015558984 -0.006870167 0.10196698 -0.048419856 -128.10021 0 10600 -128.10021 -128.10021 0.003374526 -0.0092450226 0.01517295 0.0041956502 -128.10021 0 10700 -128.10021 -128.10021 -0.1314341 -0.11334042 -0.095753793 -0.18520809 -128.10021 0 10800 -128.10021 -128.10021 7.5542789e-05 4.9412416e-05 9.9277596e-05 7.7938354e-05 -128.10021 0 10900 -128.10021 -128.10021 1.4042045e-06 1.427643e-06 1.2288657e-06 1.5561048e-06 -128.10021 0 10964 -128.10021 -128.10021 9.570242e-09 3.6335691e-08 3.3994257e-09 -1.1024391e-08 -128.10021 0 Loop time of 1.6613 on 1 procs for 970 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 = -128.100173501 -128.100206492 -128.100206492 Force two-norm initial, final = 0.107755 7.87658e-11 Force max component initial, final = 0.0702762 7.46254e-11 Final line search alpha, max atom move = 1 7.46254e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 85.82 Neigh | 0.011273 | 0.011273 | 0.011273 | 0.0 | 0.68 Comm | 0.060122 | 0.060122 | 0.060122 | 0.0 | 3.62 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.06 Other | | 0.1628 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10964 -128.09442 -128.09442 13.935826 -24.36381 29.436461 36.734826 -128.09442 0 11000 -128.09445 -128.09445 0.2032133 0.28372785 0.055810937 0.27010112 -128.09445 0 11100 -128.09446 -128.09446 0.12913393 -0.0047956232 0.18992671 0.20227071 -128.09446 0 11200 -128.09446 -128.09446 0.016448092 0.0079142006 0.022321663 0.019108413 -128.09446 0 11300 -128.09446 -128.09446 0.070503162 0.067984063 0.080576178 0.062949245 -128.09446 0 11400 -128.09446 -128.09446 -0.0001205721 -0.00089134345 0.0005426509 -1.3023766e-05 -128.09446 0 11489 -128.09446 -128.09446 5.0267638e-06 -7.0042374e-05 9.7403297e-05 -1.2280632e-05 -128.09446 0 Loop time of 1.28611 on 1 procs for 525 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 = -128.094417613 -128.094455105 -128.094455105 Force two-norm initial, final = 0.110501 2.4902e-07 Force max component initial, final = 0.0754419 2.00035e-07 Final line search alpha, max atom move = 1 2.00035e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 83.43 Neigh | 0.010454 | 0.010454 | 0.010454 | 0.0 | 0.81 Comm | 0.060269 | 0.060269 | 0.060269 | 0.0 | 4.69 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.05 Other | | 0.1416 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11489 -128.08832 -128.08832 14.778182 -23.709404 29.105321 38.938628 -128.08832 0 11500 -128.08835 -128.08835 -2.9873269 -22.550001 13.862143 -0.27412259 -128.08835 0 11600 -128.08837 -128.08837 -0.31826294 -0.31728259 -0.81300981 0.17550358 -128.08837 0 11700 -128.08837 -128.08837 0.17360508 0.37801351 0.042235015 0.10056673 -128.08837 0 11800 -128.08837 -128.08837 -0.076083747 -0.14121252 0.1805904 -0.26762911 -128.08837 0 11900 -128.08837 -128.08837 0.028424602 0.030947211 0.023465987 0.030860608 -128.08837 0 12000 -128.08837 -128.08837 0.00084976356 0.00025540467 -0.0022473824 0.0045412684 -128.08837 0 12100 -128.08837 -128.08837 -0.0053223023 0.0021486838 -0.017867741 -0.00024784922 -128.08837 0 12158 -128.08837 -128.08837 0.00018392723 0.0034894837 -0.00077290385 -0.0021647981 -128.08837 0 Loop time of 0.968856 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.088323966 -128.088365629 -128.088365629 Force two-norm initial, final = 0.112889 9.77442e-06 Force max component initial, final = 0.0799701 7.16701e-06 Final line search alpha, max atom move = 1 7.16701e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81811 | 0.81811 | 0.81811 | 0.0 | 84.44 Neigh | 0.019263 | 0.019263 | 0.019263 | 0.0 | 1.99 Comm | 0.033887 | 0.033887 | 0.033887 | 0.0 | 3.50 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.07 Other | | 0.09675 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 12158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12158 -128.08194 -128.08194 16.511049 -20.680319 29.222979 40.990488 -128.08194 0 12200 -128.08199 -128.08199 0.5436684 4.0956465 -3.1686892 0.70404785 -128.08199 0 12300 -128.08199 -128.08199 -0.0080530356 0.12974046 -0.02771758 -0.12618199 -128.08199 0 12400 -128.08199 -128.08199 -0.10591217 0.074715229 -0.25253341 -0.13991834 -128.08199 0 12500 -128.08199 -128.08199 -0.078081469 0.045622132 -0.30438997 0.024523428 -128.08199 0 12600 -128.08199 -128.08199 0.0062024511 0.0052046027 0.016952892 -0.0035501415 -128.08199 0 12700 -128.08199 -128.08199 3.9420384e-05 9.5827083e-05 6.3784586e-05 -4.1350517e-05 -128.08199 0 12800 -128.08199 -128.08199 0.00015353045 0.0003906844 0.00013387745 -6.3970497e-05 -128.08199 0 12900 -128.08199 -128.08199 6.384752e-09 1.600155e-07 -1.685405e-07 2.7679258e-08 -128.08199 0 12915 -128.08199 -128.08199 2.384789e-07 5.0115942e-06 2.446673e-06 -6.7428305e-06 -128.08199 0 Loop time of 1.31294 on 1 procs for 757 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 = -128.081944708 -128.081990308 -128.081990308 Force two-norm initial, final = 0.113759 1.80162e-08 Force max component initial, final = 0.0841866 1.38484e-08 Final line search alpha, max atom move = 1 1.38484e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1463 | 1.1463 | 1.1463 | 0.0 | 87.31 Neigh | 0.0051408 | 0.0051408 | 0.0051408 | 0.0 | 0.39 Comm | 0.036996 | 0.036996 | 0.036996 | 0.0 | 2.82 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.06 Other | | 0.1235 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 12915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12915 -128.07533 -128.07533 16.113663 -22.38352 28.274092 42.450418 -128.07533 0 13000 -128.07538 -128.07538 -0.70896101 -0.49575821 -2.6123324 0.9812076 -128.07538 0 13100 -128.07538 -128.07538 0.16938961 0.1546485 0.1004853 0.25303503 -128.07538 0 13200 -128.07538 -128.07538 0.018894517 0.076178443 0.031168387 -0.050663279 -128.07538 0 13300 -128.07538 -128.07538 -0.0015266549 -0.0010600468 -0.00056506379 -0.0029548542 -128.07538 0 13400 -128.07538 -128.07538 0.00032961213 -0.0013486458 0.003086715 -0.00074923279 -128.07538 0 13500 -128.07538 -128.07538 1.8538758e-05 2.4131226e-05 1.8415208e-05 1.3069841e-05 -128.07538 0 13600 -128.07538 -128.07538 5.3583982e-08 3.5496104e-09 -1.4717579e-06 1.6289602e-06 -128.07538 0 13700 -128.07538 -128.07538 -1.3612715e-08 -8.1839037e-09 -4.155855e-08 8.9043096e-09 -128.07538 0 13706 -128.07538 -128.07538 -5.5731284e-10 -6.469833e-11 -3.0226838e-10 -1.3049718e-09 -128.07538 0 Loop time of 1.16153 on 1 procs for 791 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 = -128.075327518 -128.07537622 -128.07537622 Force two-norm initial, final = 0.116476 7.56717e-12 Force max component initial, final = 0.0871878 2.68022e-12 Final line search alpha, max atom move = 1 2.68022e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98272 | 0.98272 | 0.98272 | 0.0 | 84.61 Neigh | 0.019833 | 0.019833 | 0.019833 | 0.0 | 1.71 Comm | 0.040953 | 0.040953 | 0.040953 | 0.0 | 3.53 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.07 Other | | 0.117 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 13706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13706 -128.06853 -128.06853 19.632785 -16.892803 27.957674 47.833482 -128.06853 0 13800 -128.06858 -128.06858 0.17863653 -0.060678567 0.52919283 0.067395311 -128.06858 0 13900 -128.06858 -128.06858 0.16270134 0.068467913 0.14236794 0.27726816 -128.06858 0 14000 -128.06858 -128.06858 0.23176184 0.18928895 0.29083328 0.21516328 -128.06858 0 14100 -128.06858 -128.06858 -0.005471762 -0.0072846703 0.0066782475 -0.015808863 -128.06858 0 14200 -128.06858 -128.06858 -0.0079299485 -0.010550329 -0.0059646546 -0.0072748624 -128.06858 0 14217 -128.06858 -128.06858 0.0012954679 0.0012493062 0.0011056443 0.0015314533 -128.06858 0 Loop time of 0.912531 on 1 procs for 511 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 = -128.068529486 -128.068583967 -128.068583967 Force two-norm initial, final = 0.121133 6.80101e-06 Force max component initial, final = 0.0982471 3.14549e-06 Final line search alpha, max atom move = 1 3.14549e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77627 | 0.77627 | 0.77627 | 0.0 | 85.07 Neigh | 0.030897 | 0.030897 | 0.030897 | 0.0 | 3.39 Comm | 0.027887 | 0.027887 | 0.027887 | 0.0 | 3.06 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.07677 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 14217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14217 -128.06158 -128.06158 17.006938 -21.028057 27.248971 44.799901 -128.06158 0 14300 -128.06164 -128.06164 2.0339529 -0.069052855 3.1536013 3.0173103 -128.06164 0 14400 -128.06164 -128.06164 0.30185249 0.56963065 0.9949877 -0.65906088 -128.06164 0 14500 -128.06164 -128.06164 -0.26738888 -0.133969 -0.5663727 -0.10182495 -128.06164 0 14600 -128.06164 -128.06164 -0.0087230496 0.029466163 0.17458553 -0.23022085 -128.06164 0 14700 -128.06164 -128.06164 -0.0018677945 -0.003474535 -0.0022455697 0.00011672115 -128.06164 0 14800 -128.06164 -128.06164 2.7465782e-05 0.0014765045 -0.00022477024 -0.0011693369 -128.06164 0 14900 -128.06164 -128.06164 -6.1478752e-07 -4.8063087e-07 1.6929902e-06 -3.0567219e-06 -128.06164 0 14920 -128.06164 -128.06164 -9.8374784e-07 -8.2193739e-07 -3.5849758e-06 1.4556697e-06 -128.06164 0 Loop time of 1.00804 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.061583646 -128.061637302 -128.061637302 Force two-norm initial, final = 0.118312 1.07e-08 Force max component initial, final = 0.09202 7.36369e-09 Final line search alpha, max atom move = 1 7.36369e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84854 | 0.84854 | 0.84854 | 0.0 | 84.18 Neigh | 0.020869 | 0.020869 | 0.020869 | 0.0 | 2.07 Comm | 0.036627 | 0.036627 | 0.036627 | 0.0 | 3.63 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.07 Other | | 0.1011 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 14920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14920 -128.05452 -128.05452 17.318253 -20.342995 26.682598 45.615155 -128.05452 0 15000 -128.05457 -128.05457 0.19247982 0.50377276 0.0086695929 0.064997108 -128.05457 0 15100 -128.05457 -128.05457 0.055761429 0.027619327 0.55043392 -0.41076896 -128.05457 0 15200 -128.05457 -128.05457 -0.0032194253 -0.23848334 0.13746727 0.091357795 -128.05457 0 15300 -128.05457 -128.05457 0.021385834 -0.064943276 0.089162349 0.039938428 -128.05457 0 15400 -128.05457 -128.05457 0.0332248 -0.060754492 0.14145083 0.018978057 -128.05457 0 15500 -128.05457 -128.05457 0.0038634531 -0.0055989521 0.018175801 -0.00098649019 -128.05457 0 15600 -128.05457 -128.05457 0.010126741 9.3574347e-05 0.017115321 0.013171326 -128.05457 0 15700 -128.05457 -128.05457 6.0689858e-07 -1.0238089e-05 5.8590028e-06 6.1997816e-06 -128.05457 0 15800 -128.05457 -128.05457 -2.8883505e-09 6.0724109e-08 -6.5059874e-08 -4.329287e-09 -128.05457 0 15872 -128.05457 -128.05457 -6.4551457e-10 4.0421593e-10 6.9958106e-10 -3.0403407e-09 -128.05457 0 Loop time of 1.35452 on 1 procs for 952 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.054517455 -128.054572799 -128.054572799 Force two-norm initial, final = 0.118658 6.66725e-12 Force max component initial, final = 0.0936977 6.24508e-12 Final line search alpha, max atom move = 1 6.24508e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1448 | 1.1448 | 1.1448 | 0.0 | 84.51 Neigh | 0.025231 | 0.025231 | 0.025231 | 0.0 | 1.86 Comm | 0.048193 | 0.048193 | 0.048193 | 0.0 | 3.56 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.07 Other | | 0.1351 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 15872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15872 -128.04738 -128.04738 19.551752 -17.643637 28.892227 47.406667 -128.04738 0 15900 -128.04743 -128.04743 -0.58491107 -0.52087585 -0.36687295 -0.86698442 -128.04743 0 16000 -128.04743 -128.04743 0.31544973 0.2049962 0.37010285 0.37125014 -128.04743 0 16100 -128.04743 -128.04743 -0.024787533 -0.016832609 -0.024957177 -0.032572813 -128.04743 0 16200 -128.04743 -128.04743 -0.0053474046 -0.0029563754 -0.012501426 -0.00058441255 -128.04743 0 16300 -128.04743 -128.04743 -0.0011006544 -0.0014636319 -0.0017975703 -4.0761121e-05 -128.04743 0 16400 -128.04743 -128.04743 -1.6839134e-06 -2.1458129e-07 -1.2608068e-06 -3.5763522e-06 -128.04743 0 16459 -128.04743 -128.04743 5.146189e-08 -1.1410059e-08 7.9035231e-08 8.6760499e-08 -128.04743 0 Loop time of 0.920375 on 1 procs for 587 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 = -128.047376878 -128.047434893 -128.047434893 Force two-norm initial, final = 0.122023 2.42796e-10 Force max component initial, final = 0.0973811 1.78219e-10 Final line search alpha, max atom move = 1 1.78219e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76069 | 0.76069 | 0.76069 | 0.0 | 82.65 Neigh | 0.032652 | 0.032652 | 0.032652 | 0.0 | 3.55 Comm | 0.033565 | 0.033565 | 0.033565 | 0.0 | 3.65 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.07 Other | | 0.09267 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 16459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16459 -128.0402 -128.0402 17.661265 -18.973041 25.425392 46.531445 -128.0402 0 16500 -128.04025 -128.04025 -2.3587826 0.10345577 -4.4880662 -2.6917373 -128.04025 0 16600 -128.04026 -128.04026 0.36347383 0.072754125 0.34201726 0.6756501 -128.04026 0 16700 -128.04026 -128.04026 0.27370087 0.24372041 0.15831039 0.41907181 -128.04026 0 16800 -128.04026 -128.04026 -0.038355689 -0.032314389 -0.0059810436 -0.076771635 -128.04026 0 16900 -128.04026 -128.04026 -0.00019958699 0.0012823782 0.0017988171 -0.0036799563 -128.04026 0 17000 -128.04026 -128.04026 -0.0033483502 -0.0020994372 -0.0051773913 -0.0027682222 -128.04026 0 17100 -128.04026 -128.04026 -2.4299517e-06 3.6389768e-06 -2.9799819e-05 1.8870987e-05 -128.04026 0 17200 -128.04026 -128.04026 -1.2753649e-06 -1.0035638e-06 -1.7376205e-06 -1.0849105e-06 -128.04026 0 17272 -128.04026 -128.04026 8.755113e-10 8.7456118e-10 2.9851694e-09 -1.2331967e-09 -128.04026 0 Loop time of 1.21336 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.04019984 -128.040259061 -128.040259061 Force two-norm initial, final = 0.118128 7.10783e-12 Force max component initial, final = 0.095587 6.1324e-12 Final line search alpha, max atom move = 1 6.1324e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0261 | 1.0261 | 1.0261 | 0.0 | 84.57 Neigh | 0.017198 | 0.017198 | 0.017198 | 0.0 | 1.42 Comm | 0.043044 | 0.043044 | 0.043044 | 0.0 | 3.55 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.07 Other | | 0.126 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 17272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17272 -128.03303 -128.03303 17.694712 -18.283949 24.737332 46.630754 -128.03303 0 17300 -128.03308 -128.03308 -1.1989177 0.54507256 -2.7789381 -1.3628876 -128.03308 0 17400 -128.03309 -128.03309 0.4412401 0.37283994 0.47490425 0.4759761 -128.03309 0 17500 -128.03309 -128.03309 -0.22697901 -0.22243765 -0.28537837 -0.17312102 -128.03309 0 17600 -128.03309 -128.03309 0.045865674 0.010612223 0.017527584 0.10945721 -128.03309 0 17700 -128.03309 -128.03309 0.0063560364 -0.0099921609 0.024977514 0.0040827561 -128.03309 0 17800 -128.03309 -128.03309 1.0598715e-05 -1.2852815e-05 -6.2604755e-06 5.0909436e-05 -128.03309 0 17900 -128.03309 -128.03309 3.1062125e-05 4.5575802e-05 2.6072371e-05 2.1538201e-05 -128.03309 0 17911 -128.03309 -128.03309 -1.8042326e-06 -1.8317231e-05 8.7175527e-06 4.1869807e-06 -128.03309 0 Loop time of 0.933891 on 1 procs for 639 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.033028858 -128.033086054 -128.033086054 Force two-norm initial, final = 0.117226 4.42782e-08 Force max component initial, final = 0.095795 3.7632e-08 Final line search alpha, max atom move = 1 3.7632e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78698 | 0.78698 | 0.78698 | 0.0 | 84.27 Neigh | 0.01794 | 0.01794 | 0.01794 | 0.0 | 1.92 Comm | 0.033489 | 0.033489 | 0.033489 | 0.0 | 3.59 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.07 Other | | 0.09463 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 17911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17911 -128.02588 -128.02588 21.706657 -15.423853 24.280109 56.263716 -128.02588 0 18000 -128.02594 -128.02594 1.2993259 1.5435932 0.4753232 1.8790614 -128.02594 0 18100 -128.02594 -128.02594 0.3879421 0.54314878 0.21399701 0.40668053 -128.02594 0 18200 -128.02594 -128.02594 -0.48988088 -0.76225565 -0.30868517 -0.39870183 -128.02594 0 18300 -128.02594 -128.02594 -0.36956226 -0.30470208 -0.49586296 -0.30812174 -128.02594 0 18400 -128.02594 -128.02594 0.00075416943 0.00082182235 -0.009620532 0.011061218 -128.02594 0 18500 -128.02594 -128.02594 0.0064670301 0.0022476402 0.0051979235 0.011955527 -128.02594 0 18600 -128.02594 -128.02594 -0.0010537256 -0.0016444466 -0.001003575 -0.00051315525 -128.02594 0 18700 -128.02594 -128.02594 3.2829938e-05 3.6196326e-05 3.5514758e-05 2.6778731e-05 -128.02594 0 18768 -128.02594 -128.02594 5.8427094e-09 6.2353461e-08 -8.7685243e-08 4.2859911e-08 -128.02594 0 Loop time of 1.237 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.025876327 -128.025939681 -128.025939681 Force two-norm initial, final = 0.132051 2.39679e-10 Force max component initial, final = 0.115588 1.80147e-10 Final line search alpha, max atom move = 1 1.80147e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 84.12 Neigh | 0.027108 | 0.027108 | 0.027108 | 0.0 | 2.19 Comm | 0.044125 | 0.044125 | 0.044125 | 0.0 | 3.57 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.07 Other | | 0.1241 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 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 : 18768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18768 -128.0188 -128.0188 17.55627 -16.919174 23.328353 46.25963 -128.0188 0 18800 -128.01885 -128.01885 0.23606299 0.75320283 1.3171077 -1.3621215 -128.01885 0 18900 -128.01885 -128.01885 0.0036541914 0.0085012061 -0.015180187 0.017641555 -128.01885 0 19000 -128.01885 -128.01885 0.014204808 0.024468142 -0.0016130225 0.019759303 -128.01885 0 19091 -128.01885 -128.01885 1.3298316e-06 -0.0003348266 4.895513e-05 0.00028986096 -128.01885 0 Loop time of 0.48486 on 1 procs for 323 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.018795258 -128.018851298 -128.018851298 Force two-norm initial, final = 0.114452 1.0722e-06 Force max component initial, final = 0.0950402 6.87942e-07 Final line search alpha, max atom move = 1 6.87942e-07 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3902 | 0.3902 | 0.3902 | 0.0 | 80.48 Neigh | 0.029704 | 0.029704 | 0.029704 | 0.0 | 6.13 Comm | 0.017898 | 0.017898 | 0.017898 | 0.0 | 3.69 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.07 Other | | 0.04665 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51909 ave 51909 max 51909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51909 Ave neighs/atom = 447.491 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19091 -128.01178 -128.01178 17.40236 -16.25623 22.606327 45.856983 -128.01178 0 19100 -128.01182 -128.01182 -6.211588 3.0301904 -28.59161 6.9266557 -128.01182 0 19200 -128.01183 -128.01183 -0.48154796 0.061212339 -0.61357217 -0.89228406 -128.01183 0 19300 -128.01183 -128.01183 -0.0051541189 -0.11022239 -0.15520336 0.24996339 -128.01183 0 19400 -128.01183 -128.01183 0.15339883 0.26253216 0.11906347 0.078600872 -128.01183 0 19500 -128.01183 -128.01183 -0.0044930706 -0.02794041 0.038164749 -0.023703551 -128.01183 0 19600 -128.01183 -128.01183 -0.00012459311 -0.00015685783 -0.00018515637 -3.1765141e-05 -128.01183 0 19700 -128.01183 -128.01183 -1.1901252e-05 -1.0836788e-05 -9.8167328e-06 -1.5050235e-05 -128.01183 0 19780 -128.01183 -128.01183 -8.2698083e-08 -2.4040433e-07 -7.9367861e-09 2.4686521e-10 -128.01183 0 Loop time of 0.993828 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.011778788 -128.011833697 -128.011833697 Force two-norm initial, final = 0.112694 8.64544e-10 Force max component initial, final = 0.0942164 4.93957e-10 Final line search alpha, max atom move = 1 4.93957e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84075 | 0.84075 | 0.84075 | 0.0 | 84.60 Neigh | 0.015941 | 0.015941 | 0.015941 | 0.0 | 1.60 Comm | 0.035248 | 0.035248 | 0.035248 | 0.0 | 3.55 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.07 Other | | 0.101 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51925 ave 51925 max 51925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51925 Ave neighs/atom = 447.629 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 : 19780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19780 -128.00486 -128.00486 17.188344 -15.599108 21.867981 45.29616 -128.00486 0 19800 -128.0049 -128.0049 0.41322339 -3.4766047 3.4932373 1.2230375 -128.0049 0 19900 -128.00491 -128.00491 -0.065921104 -1.1002071 0.24659907 0.65584474 -128.00491 0 20000 -128.00491 -128.00491 0.51892664 0.47684224 0.97246148 0.10747619 -128.00491 0 20100 -128.00491 -128.00491 0.19379664 0.41590764 0.019556931 0.14592535 -128.00491 0 20200 -128.00491 -128.00491 0.044364093 0.0056352804 0.11518828 0.012268719 -128.00491 0 20300 -128.00491 -128.00491 -0.0013510401 -0.00062634877 -0.00095050807 -0.0024762636 -128.00491 0 20400 -128.00491 -128.00491 -2.4808626e-05 -3.286152e-05 -0.00010617541 6.4611052e-05 -128.00491 0 20500 -128.00491 -128.00491 -1.2915847e-07 3.7798118e-07 -1.1103359e-06 3.4487927e-07 -128.00491 0 20600 -128.00491 -128.00491 -3.553388e-08 -2.6105709e-08 -4.808549e-08 -3.2410439e-08 -128.00491 0 20688 -128.00491 -128.00491 -1.0488152e-10 3.2448576e-10 -1.1082649e-11 -6.2804767e-10 -128.00491 0 Loop time of 1.75886 on 1 procs for 908 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 = -128.004857268 -128.004910695 -128.004910695 Force two-norm initial, final = 0.11065 2.8938e-12 Force max component initial, final = 0.0930675 1.2904e-12 Final line search alpha, max atom move = 1 1.2904e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4817 | 1.4817 | 1.4817 | 0.0 | 84.24 Neigh | 0.020511 | 0.020511 | 0.020511 | 0.0 | 1.17 Comm | 0.068216 | 0.068216 | 0.068216 | 0.0 | 3.88 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.06 Other | | 0.1872 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 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 : 20688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20688 -127.99805 -127.99805 16.918812 -14.949204 21.11578 44.58986 -127.99805 0 20700 -127.99809 -127.99809 -4.0834181 -6.8289676 -4.7786483 -0.64263856 -127.99809 0 20800 -127.9981 -127.9981 1.173455 2.087514 0.26130625 1.1715446 -127.9981 0 20900 -127.9981 -127.9981 -0.005261195 -0.0021061537 0.00056591344 -0.014243345 -127.9981 0 21000 -127.9981 -127.9981 -0.0021745038 -0.0069712604 0.0057016321 -0.005253883 -127.9981 0 21100 -127.9981 -127.9981 1.8497889e-06 -1.3438938e-05 -1.4764888e-05 3.3753193e-05 -127.9981 0 21200 -127.9981 -127.9981 5.5652825e-09 2.1033017e-08 3.3154836e-08 -3.7492006e-08 -127.9981 0 21257 -127.9981 -127.9981 -6.7334865e-09 -6.5701804e-09 -8.7871076e-09 -4.8431716e-09 -127.9981 0 Loop time of 1.2524 on 1 procs for 569 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 = -127.998052525 -127.99810417 -127.99810417 Force two-norm initial, final = 0.108343 2.53053e-11 Force max component initial, final = 0.0916196 1.80554e-11 Final line search alpha, max atom move = 1 1.80554e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0189 | 1.0189 | 1.0189 | 0.0 | 81.35 Neigh | 0.017512 | 0.017512 | 0.017512 | 0.0 | 1.40 Comm | 0.041255 | 0.041255 | 0.041255 | 0.0 | 3.29 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.05 Other | | 0.174 | | | 13.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51885 ave 51885 max 51885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51885 Ave neighs/atom = 447.284 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 : 21257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21257 -127.99138 -127.99138 16.598104 -14.306443 20.351757 43.748997 -127.99138 0 21300 -127.99143 -127.99143 3.2609522 3.4937673 4.1448447 2.1442447 -127.99143 0 21400 -127.99143 -127.99143 0.015746909 0.10797484 -0.056381333 -0.0043527788 -127.99143 0 21500 -127.99143 -127.99143 0.0099992259 0.012105194 0.010931144 0.0069613401 -127.99143 0 21600 -127.99143 -127.99143 0.017611713 0.014917665 0.0098634893 0.028053984 -127.99143 0 21700 -127.99143 -127.99143 6.8666712e-05 0.00053708733 -0.00044947872 0.00011839153 -127.99143 0 21800 -127.99143 -127.99143 2.8646154e-05 3.6147456e-05 2.0265897e-05 2.952511e-05 -127.99143 0 21900 -127.99143 -127.99143 1.1531271e-07 2.9326197e-07 -2.143073e-07 2.6698347e-07 -127.99143 0 22000 -127.99143 -127.99143 1.5058221e-09 8.1656995e-10 3.2361378e-10 3.3772825e-09 -127.99143 0 22007 -127.99143 -127.99143 -9.133891e-10 -2.6717352e-09 -6.926778e-10 6.2424569e-10 -127.99143 0 Loop time of 1.39852 on 1 procs for 750 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 = -127.991384565 -127.991434166 -127.991434166 Force two-norm initial, final = 0.105791 7.76721e-12 Force max component initial, final = 0.089895 5.49015e-12 Final line search alpha, max atom move = 1 5.49015e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1466 | 1.1466 | 1.1466 | 0.0 | 81.98 Neigh | 0.020844 | 0.020844 | 0.020844 | 0.0 | 1.49 Comm | 0.051285 | 0.051285 | 0.051285 | 0.0 | 3.67 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.06 Other | | 0.1788 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51885 ave 51885 max 51885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51885 Ave neighs/atom = 447.284 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 : 22007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22007 -127.98488 -127.98488 18.241129 -12.908164 23.622356 44.009194 -127.98488 0 22100 -127.98493 -127.98493 -0.72200518 -0.68058715 -0.9281692 -0.55725918 -127.98493 0 22200 -127.98493 -127.98493 0.00064758276 -0.018801388 0.0035595133 0.017184623 -127.98493 0 22300 -127.98493 -127.98493 0.042440207 0.027191582 0.057451397 0.042677642 -127.98493 0 22400 -127.98493 -127.98493 2.404805e-05 0.00030297789 0.00023940866 -0.0004702424 -127.98493 0 22500 -127.98493 -127.98493 -0.00013693419 -0.0005399512 0.00035348653 -0.00022433791 -127.98493 0 22595 -127.98493 -127.98493 3.2911553e-07 -4.4077457e-06 -1.6725929e-06 7.0676852e-06 -127.98493 0 Loop time of 0.906799 on 1 procs for 588 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 = -127.984877756 -127.984926572 -127.984926572 Force two-norm initial, final = 0.108257 2.16601e-08 Force max component initial, final = 0.0904328 1.45231e-08 Final line search alpha, max atom move = 1 1.45231e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76485 | 0.76485 | 0.76485 | 0.0 | 84.35 Neigh | 0.024251 | 0.024251 | 0.024251 | 0.0 | 2.67 Comm | 0.03066 | 0.03066 | 0.03066 | 0.0 | 3.38 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.07 Other | | 0.08625 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51885 ave 51885 max 51885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51885 Ave neighs/atom = 447.284 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 : 22595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22595 -127.97855 -127.97855 15.809298 -13.036828 18.773346 41.691377 -127.97855 0 22600 -127.97857 -127.97857 -52.560723 -83.742843 -31.000944 -42.93838 -127.97857 0 22700 -127.97859 -127.97859 0.56044188 1.7180548 0.3701639 -0.40689305 -127.97859 0 22800 -127.97859 -127.97859 0.00065629694 -0.0059707461 -0.0068331195 0.014772756 -127.97859 0 22900 -127.97859 -127.97859 -0.0026935447 -0.00073811919 0.00011006729 -0.0074525821 -127.97859 0 22963 -127.97859 -127.97859 -3.3687896e-05 -7.1975567e-05 -5.9235375e-05 3.0147253e-05 -127.97859 0 Loop time of 0.673403 on 1 procs for 368 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 = -127.978546421 -127.978591296 -127.978591296 Force two-norm initial, final = 0.0999801 5.16207e-07 Force max component initial, final = 0.0856732 1.47913e-07 Final line search alpha, max atom move = 1 1.47913e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56368 | 0.56368 | 0.56368 | 0.0 | 83.71 Neigh | 0.017316 | 0.017316 | 0.017316 | 0.0 | 2.57 Comm | 0.03598 | 0.03598 | 0.03598 | 0.0 | 5.34 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.06 Other | | 0.05594 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 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 : 22963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22963 -127.9724 -127.9724 15.35888 -12.416308 17.984546 40.508402 -127.9724 0 23000 -127.97244 -127.97244 0.091427381 -0.36304218 0.088531542 0.54879278 -127.97244 0 23100 -127.97244 -127.97244 -0.22151778 -0.16247493 -0.62004419 0.11796577 -127.97244 0 23200 -127.97244 -127.97244 -0.035540084 0.069432372 -0.19973069 0.023678065 -127.97244 0 23300 -127.97244 -127.97244 -0.094356651 -0.13967676 -0.22582519 0.082432003 -127.97244 0 23400 -127.97244 -127.97244 -0.0049944302 0.0061912417 -0.037882181 0.016707648 -127.97244 0 23500 -127.97244 -127.97244 -1.5954343e-05 2.825084e-05 -3.1472864e-05 -4.4641005e-05 -127.97244 0 23524 -127.97244 -127.97244 -7.4035355e-06 6.7510001e-05 -3.2319517e-05 -5.7401091e-05 -127.97244 0 Loop time of 0.814469 on 1 procs for 561 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.972400431 -127.97244272 -127.97244272 Force two-norm initial, final = 0.0968032 2.00048e-07 Force max component initial, final = 0.083245 1.3874e-07 Final line search alpha, max atom move = 1 1.3874e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68177 | 0.68177 | 0.68177 | 0.0 | 83.71 Neigh | 0.020464 | 0.020464 | 0.020464 | 0.0 | 2.51 Comm | 0.029167 | 0.029167 | 0.029167 | 0.0 | 3.58 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.07 Other | | 0.08235 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 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 : 23524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23524 -127.96646 -127.96646 17.89338 -11.083544 21.412876 43.350808 -127.96646 0 23600 -127.9665 -127.9665 -0.22515149 -0.17453305 -0.076040978 -0.42488045 -127.9665 0 23700 -127.9665 -127.9665 0.019286104 -0.0012541586 -0.024529999 0.083642468 -127.9665 0 23800 -127.9665 -127.9665 0.032158983 -0.069634258 0.089487201 0.076624006 -127.9665 0 23900 -127.9665 -127.9665 0.0023038064 -0.021414846 0.0023353334 0.025990932 -127.9665 0 24000 -127.9665 -127.9665 8.1868514e-07 1.7267387e-05 -1.3824945e-05 -9.863867e-07 -127.9665 0 24100 -127.9665 -127.9665 1.99244e-08 5.7582047e-09 4.3809336e-08 1.020566e-08 -127.9665 0 24200 -127.9665 -127.9665 -1.3563202e-08 -5.6371361e-09 -2.3861502e-08 -1.1190968e-08 -127.9665 0 24294 -127.9665 -127.9665 5.2555578e-10 3.4375382e-10 5.8522571e-10 6.4768781e-10 -127.9665 0 Loop time of 1.33265 on 1 procs for 770 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 = -127.966458927 -127.966501583 -127.966501583 Force two-norm initial, final = 0.103917 3.42299e-12 Force max component initial, final = 0.0890891 1.33104e-12 Final line search alpha, max atom move = 1 1.33104e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 84.07 Neigh | 0.01174 | 0.01174 | 0.01174 | 0.0 | 0.88 Comm | 0.037333 | 0.037333 | 0.037333 | 0.0 | 2.80 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.05 Other | | 0.1623 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 24294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24294 -127.96074 -127.96074 14.338257 -11.185775 16.368711 37.831833 -127.96074 0 24300 -127.96076 -127.96076 -6.2200665 -23.389859 9.1147795 -4.3851198 -127.96076 0 24400 -127.96078 -127.96078 -0.33602199 0.064751193 -1.0025562 -0.070260994 -127.96078 0 24500 -127.96078 -127.96078 -0.15133383 0.094952562 -0.38830596 -0.1606481 -127.96078 0 24600 -127.96078 -127.96078 -0.11578885 0.056112857 -0.33901908 -0.064460333 -127.96078 0 24700 -127.96078 -127.96078 -0.019021403 -0.03134007 0.033448881 -0.059173019 -127.96078 0 24800 -127.96078 -127.96078 -0.001686086 -0.00086177416 -0.0033779653 -0.00081851848 -127.96078 0 24900 -127.96078 -127.96078 -3.4956875e-05 -0.00013718677 -4.8642287e-05 8.0958427e-05 -127.96078 0 24913 -127.96078 -127.96078 2.5294311e-05 5.9575482e-05 2.2942052e-05 -6.6345995e-06 -127.96078 0 Loop time of 0.883233 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.960740809 -127.96077761 -127.96077761 Force two-norm initial, final = 0.0898556 1.34948e-07 Force max component initial, final = 0.0777501 1.22442e-07 Final line search alpha, max atom move = 1 1.22442e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74775 | 0.74775 | 0.74775 | 0.0 | 84.66 Neigh | 0.014726 | 0.014726 | 0.014726 | 0.0 | 1.67 Comm | 0.031254 | 0.031254 | 0.031254 | 0.0 | 3.54 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.07 Other | | 0.08867 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 24913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24913 -127.95524 -127.95524 13.789065 -10.58685 15.56753 36.386515 -127.95524 0 25000 -127.95528 -127.95528 0.1108934 0.2010378 0.06679697 0.064845439 -127.95528 0 25100 -127.95528 -127.95528 -0.0091747678 0.14817739 0.015890876 -0.19159257 -127.95528 0 25200 -127.95528 -127.95528 -0.049275757 -0.084420344 -0.11340021 0.049993284 -127.95528 0 25242 -127.95528 -127.95528 0.001863087 0.0072519659 0.0084660019 -0.010128707 -127.95528 0 Loop time of 0.517667 on 1 procs for 329 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 = -127.95524386 -127.955277858 -127.955277858 Force two-norm initial, final = 0.0861977 5.0609e-05 Force max component initial, final = 0.074782 2.08165e-05 Final line search alpha, max atom move = 1 2.08165e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43201 | 0.43201 | 0.43201 | 0.0 | 83.45 Neigh | 0.015202 | 0.015202 | 0.015202 | 0.0 | 2.94 Comm | 0.018127 | 0.018127 | 0.018127 | 0.0 | 3.50 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.07 Other | | 0.0519 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 25242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25242 -127.94998 -127.94998 13.214436 -9.9875541 14.772429 34.858433 -127.94998 0 25300 -127.95001 -127.95001 2.9223769 5.9064786 0.052981252 2.8076709 -127.95001 0 25400 -127.95001 -127.95001 0.038645355 0.0046280683 0.045326566 0.06598143 -127.95001 0 25500 -127.95001 -127.95001 0.0090511081 0.012696122 0.00023603026 0.014221172 -127.95001 0 25600 -127.95001 -127.95001 0.0045758803 0.030612689 0.022777451 -0.0396625 -127.95001 0 25700 -127.95001 -127.95001 -7.997043e-05 -0.00031421964 0.0002285405 -0.00015423215 -127.95001 0 25800 -127.95001 -127.95001 -6.8008919e-07 7.4430304e-07 -2.4628005e-06 -3.2177015e-07 -127.95001 0 25837 -127.95001 -127.95001 -7.0288604e-09 -1.5650226e-08 -5.3495671e-09 -8.6787868e-11 -127.95001 0 Loop time of 1.26122 on 1 procs for 595 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 = -127.949981353 -127.950012537 -127.950012537 Force two-norm initial, final = 0.0823882 4.36511e-11 Force max component initial, final = 0.0716436 3.21667e-11 Final line search alpha, max atom move = 1 3.21667e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 84.87 Neigh | 0.012212 | 0.012212 | 0.012212 | 0.0 | 0.97 Comm | 0.061533 | 0.061533 | 0.061533 | 0.0 | 4.88 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.05 Other | | 0.1163 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 25837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25837 -127.94496 -127.94496 12.611407 -9.409224 13.958846 33.2846 -127.94496 0 25900 -127.94499 -127.94499 0.44890065 -0.56144674 1.7454926 0.16265611 -127.94499 0 26000 -127.94499 -127.94499 0.22209676 0.30169099 0.050952137 0.31364716 -127.94499 0 26100 -127.94499 -127.94499 -0.13946202 -0.05411314 -0.15304405 -0.21122889 -127.94499 0 26200 -127.94499 -127.94499 0.07642105 0.33325682 0.23351375 -0.33750742 -127.94499 0 26274 -127.94499 -127.94499 -8.9557759e-05 -0.00027722482 0.00027744631 -0.00026889477 -127.94499 0 Loop time of 0.940834 on 1 procs for 437 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 = -127.944962457 -127.944990841 -127.944990841 Force two-norm initial, final = 0.078494 3.49255e-06 Force max component initial, final = 0.0684108 5.80299e-07 Final line search alpha, max atom move = 1 5.80299e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7745 | 0.7745 | 0.7745 | 0.0 | 82.32 Neigh | 0.039135 | 0.039135 | 0.039135 | 0.0 | 4.16 Comm | 0.053422 | 0.053422 | 0.053422 | 0.0 | 5.68 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.05 Other | | 0.07317 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51885 ave 51885 max 51885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51885 Ave neighs/atom = 447.284 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 : 26274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26274 -127.9402 -127.9402 11.987814 -8.830174 13.153082 31.640533 -127.9402 0 26300 -127.94022 -127.94022 1.0610069 1.6213993 -0.086522975 1.6481444 -127.94022 0 26400 -127.94022 -127.94022 0.018030084 -0.014995803 -0.034489691 0.10357575 -127.94022 0 26500 -127.94022 -127.94022 -0.013611194 -0.051956075 -0.024806013 0.035928506 -127.94022 0 26600 -127.94022 -127.94022 -0.031368043 -0.03351717 -0.048493527 -0.012093433 -127.94022 0 26657 -127.94022 -127.94022 -0.0015018702 -0.0024121182 -0.0047162751 0.0026227828 -127.94022 0 Loop time of 0.57674 on 1 procs for 383 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 = -127.940195412 -127.940221038 -127.940221038 Force two-norm initial, final = 0.074472 1.32099e-05 Force max component initial, final = 0.0650335 9.69396e-06 Final line search alpha, max atom move = 1 9.69396e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4868 | 0.4868 | 0.4868 | 0.0 | 84.41 Neigh | 0.008743 | 0.008743 | 0.008743 | 0.0 | 1.52 Comm | 0.020495 | 0.020495 | 0.020495 | 0.0 | 3.55 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.07 Other | | 0.06019 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51885 ave 51885 max 51885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51885 Ave neighs/atom = 447.284 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 : 26657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26657 -127.93569 -127.93569 11.342733 -8.2589412 12.341657 29.945483 -127.93569 0 26700 -127.93571 -127.93571 -0.90156174 -1.2113657 0.4704853 -1.9638048 -127.93571 0 26800 -127.93571 -127.93571 -0.022676877 -0.08643823 -0.0030144087 0.021422008 -127.93571 0 26900 -127.93571 -127.93571 -0.098953708 -0.15294185 -0.11717905 -0.026740222 -127.93571 0 27000 -127.93571 -127.93571 -0.062795976 -0.10117114 -0.12476593 0.037549141 -127.93571 0 27100 -127.93571 -127.93571 0.013184012 0.018078452 0.012805898 0.0086676855 -127.93571 0 27200 -127.93571 -127.93571 0.0055437394 0.012065176 0.0029257109 0.001640331 -127.93571 0 27300 -127.93571 -127.93571 0.00035804416 0.00080903628 -0.0012936276 0.0015587238 -127.93571 0 27400 -127.93571 -127.93571 3.1864536e-07 -6.5264898e-06 8.5479129e-06 -1.065487e-06 -127.93571 0 27500 -127.93571 -127.93571 2.6462662e-09 3.8506524e-09 3.2226454e-09 8.6550069e-10 -127.93571 0 27531 -127.93571 -127.93571 -8.8810079e-10 6.9412124e-10 -1.9359128e-09 -1.4225108e-09 -127.93571 0 Loop time of 1.44851 on 1 procs for 874 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 = -127.93568761 -127.935710536 -127.935710536 Force two-norm initial, final = 0.0703527 5.88228e-12 Force max component initial, final = 0.0615511 3.97923e-12 Final line search alpha, max atom move = 1 3.97923e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 85.07 Neigh | 0.012989 | 0.012989 | 0.012989 | 0.0 | 0.90 Comm | 0.043922 | 0.043922 | 0.043922 | 0.0 | 3.03 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.06 Other | | 0.1582 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27531 -127.93145 -127.93145 10.682461 -7.6888495 11.540051 28.196182 -127.93145 0 27600 -127.93147 -127.93147 -0.13736446 -0.12156022 -0.081167666 -0.2093655 -127.93147 0 27700 -127.93147 -127.93147 -0.063431209 0.13769076 -0.42410161 0.096117218 -127.93147 0 27800 -127.93147 -127.93147 0.08864066 0.0043273394 0.16540689 0.096187756 -127.93147 0 27900 -127.93147 -127.93147 0.0023120359 -0.034041616 0.11118787 -0.070210148 -127.93147 0 28000 -127.93147 -127.93147 -0.00077312072 -0.00026814881 -0.0021208889 6.9675569e-05 -127.93147 0 28052 -127.93147 -127.93147 -0.00077044141 -0.00085494345 -0.0012294162 -0.00022696457 -127.93147 0 Loop time of 0.874868 on 1 procs for 521 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 = -127.931445645 -127.931465965 -127.931465965 Force two-norm initial, final = 0.0661406 3.62871e-06 Force max component initial, final = 0.0579569 2.5271e-06 Final line search alpha, max atom move = 1 2.5271e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75646 | 0.75646 | 0.75646 | 0.0 | 86.47 Neigh | 0.012422 | 0.012422 | 0.012422 | 0.0 | 1.42 Comm | 0.026921 | 0.026921 | 0.026921 | 0.0 | 3.08 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.06 Other | | 0.07838 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 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 : 28052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28052 -127.92748 -127.92748 10.00365 -7.1273714 10.73294 26.405383 -127.92748 0 28100 -127.92749 -127.92749 1.2405253 0.050095204 3.5865013 0.084979303 -127.92749 0 28200 -127.92749 -127.92749 0.036767269 0.0073896395 -0.060676205 0.16358837 -127.92749 0 28300 -127.92749 -127.92749 0.00087789167 0.0012103875 0.00057092595 0.00085236157 -127.92749 0 28325 -127.92749 -127.92749 -0.0051241248 -0.0055868037 -0.0075424556 -0.0022431152 -127.92749 0 Loop time of 0.379682 on 1 procs for 273 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 = -127.927475425 -127.927493237 -127.927493237 Force two-norm initial, final = 0.0618496 1.98632e-05 Force max component initial, final = 0.0542772 1.55041e-05 Final line search alpha, max atom move = 1 1.55041e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31354 | 0.31354 | 0.31354 | 0.0 | 82.58 Neigh | 0.016902 | 0.016902 | 0.016902 | 0.0 | 4.45 Comm | 0.013559 | 0.013559 | 0.013559 | 0.0 | 3.57 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.07 Other | | 0.03532 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51917 ave 51917 max 51917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51917 Ave neighs/atom = 447.56 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 : 28325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28325 -127.92378 -127.92378 8.2970255 -9.3866287 9.8649771 24.412728 -127.92378 0 28400 -127.9238 -127.9238 0.48317012 1.0441889 0.79864582 -0.39332437 -127.9238 0 28500 -127.9238 -127.9238 -0.0028960959 -0.0036582461 -0.0016407639 -0.0033892777 -127.9238 0 28600 -127.9238 -127.9238 -0.00016329715 -0.00039963847 5.2467103e-06 -9.5499687e-05 -127.9238 0 28700 -127.9238 -127.9238 -8.3417004e-07 2.2574258e-06 2.6713163e-06 -7.4312523e-06 -127.9238 0 28779 -127.9238 -127.9238 -3.9337853e-09 -5.4948693e-09 -4.6396483e-09 -1.6668384e-09 -127.9238 0 Loop time of 0.65735 on 1 procs for 454 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 = -127.923783931 -127.923799203 -127.923799203 Force two-norm initial, final = 0.058769 1.58087e-11 Force max component initial, final = 0.0501823 1.12955e-11 Final line search alpha, max atom move = 1 1.12955e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55913 | 0.55913 | 0.55913 | 0.0 | 85.06 Neigh | 0.0087492 | 0.0087492 | 0.0087492 | 0.0 | 1.33 Comm | 0.022827 | 0.022827 | 0.022827 | 0.0 | 3.47 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.07 Other | | 0.06606 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28779 -127.92038 -127.92038 8.5974642 -6.0421321 9.124728 22.709797 -127.92038 0 28800 -127.92039 -127.92039 0.09804669 -0.33115094 0.10020792 0.52508309 -127.92039 0 28900 -127.9204 -127.9204 0.0881575 0.14827892 0.044942226 0.071251353 -127.9204 0 29000 -127.9204 -127.9204 -0.0047736589 -0.024827695 -0.03320244 0.043709158 -127.9204 0 29100 -127.9204 -127.9204 0.00069000403 0.034917992 -0.0015216963 -0.031326284 -127.9204 0 29200 -127.9204 -127.9204 -0.030565726 -0.02713566 -0.037043004 -0.027518513 -127.9204 0 29300 -127.9204 -127.9204 -0.0074637698 -0.018873692 -0.0018251551 -0.0016924617 -127.9204 0 29400 -127.9204 -127.9204 0.00015070295 -0.0033681235 -0.00094886678 0.0047690992 -127.9204 0 29498 -127.9204 -127.9204 -0.00080493535 -0.00089930602 -0.00053460333 -0.00098089672 -127.9204 0 Loop time of 1.46214 on 1 procs for 719 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 = -127.920381506 -127.920395114 -127.920395114 Force two-norm initial, final = 0.0530735 3.9439e-06 Force max component initial, final = 0.0466826 2.01635e-06 Final line search alpha, max atom move = 1 2.01635e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2211 | 1.2211 | 1.2211 | 0.0 | 83.51 Neigh | 0.020506 | 0.020506 | 0.020506 | 0.0 | 1.40 Comm | 0.05423 | 0.05423 | 0.05423 | 0.0 | 3.71 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.1653 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 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 : 29498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29498 -127.91728 -127.91728 7.862072 -5.5238278 8.3143735 20.79567 -127.91728 0 29500 -127.91728 -127.91728 -0.26512825 1.9111311 0.48830994 -3.1948258 -127.91728 0 29600 -127.91729 -127.91729 -0.45310507 -1.1744128 0.12964269 -0.31454507 -127.91729 0 29700 -127.91729 -127.91729 0.076986988 0.13637607 0.035425403 0.059159492 -127.91729 0 29800 -127.91729 -127.91729 -0.080649055 -0.11854109 -0.061644185 -0.061761889 -127.91729 0 29900 -127.91729 -127.91729 0.001690702 -0.0083432481 0.0033949828 0.010020371 -127.91729 0 29937 -127.91729 -127.91729 -0.0059639597 -0.0074675627 -0.0050459034 -0.0053784129 -127.91729 0 Loop time of 0.928933 on 1 procs for 439 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 = -127.917282687 -127.91729374 -127.91729374 Force two-norm initial, final = 0.0485675 2.19185e-05 Force max component initial, final = 0.0427489 1.53511e-05 Final line search alpha, max atom move = 1 1.53511e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82278 | 0.82278 | 0.82278 | 0.0 | 88.57 Neigh | 0.013955 | 0.013955 | 0.013955 | 0.0 | 1.50 Comm | 0.022972 | 0.022972 | 0.022972 | 0.0 | 2.47 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.06 Other | | 0.06858 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29937 -127.91447 -127.91447 7.1301048 -4.9863089 7.5083047 18.868319 -127.91447 0 30000 -127.91448 -127.91448 0.14236224 0.79033401 -0.6733131 0.31006581 -127.91448 0 30100 -127.91448 -127.91448 0.074533524 0.24312576 -0.02697399 0.0074488077 -127.91448 0 30200 -127.91448 -127.91448 0.0050645051 0.0076763134 0.021197804 -0.013680602 -127.91448 0 30300 -127.91448 -127.91448 0.0015120228 0.00089678578 0.0028546965 0.00078458611 -127.91448 0 30400 -127.91448 -127.91448 1.233885e-05 2.2293049e-05 1.760569e-05 -2.88219e-06 -127.91448 0 30500 -127.91448 -127.91448 2.1871381e-08 1.6363843e-07 1.1280597e-07 -2.1083025e-07 -127.91448 0 30522 -127.91448 -127.91448 2.284444e-09 -3.3787287e-08 -3.6482511e-09 4.428887e-08 -127.91448 0 Loop time of 1.11381 on 1 procs for 585 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 = -127.914472625 -127.91448173 -127.91448173 Force two-norm initial, final = 0.0440296 1.62522e-10 Force max component initial, final = 0.0387876 9.10443e-11 Final line search alpha, max atom move = 1 9.10443e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97826 | 0.97826 | 0.97826 | 0.0 | 87.83 Neigh | 0.0034833 | 0.0034833 | 0.0034833 | 0.0 | 0.31 Comm | 0.032355 | 0.032355 | 0.032355 | 0.0 | 2.90 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.06 Other | | 0.09892 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30522 -127.91195 -127.91195 6.4004726 -4.4384284 6.7130933 16.926753 -127.91195 0 30600 -127.91196 -127.91196 0.63168122 0.2639559 0.89179104 0.73929671 -127.91196 0 30700 -127.91196 -127.91196 -0.079415076 0.19846009 -0.13313344 -0.30357188 -127.91196 0 30800 -127.91196 -127.91196 -0.1524864 -0.15428166 -0.12822803 -0.17494952 -127.91196 0 30900 -127.91196 -127.91196 0.017811246 0.010931911 0.031565626 0.010936201 -127.91196 0 31000 -127.91196 -127.91196 0.011596063 0.0015863266 0.018417978 0.014783886 -127.91196 0 31100 -127.91196 -127.91196 1.1075384e-05 3.414129e-05 0.00012952008 -0.00013043522 -127.91196 0 31200 -127.91196 -127.91196 1.9834602e-06 1.9460212e-06 1.0134533e-06 2.9909062e-06 -127.91196 0 31300 -127.91196 -127.91196 1.2060442e-08 2.2774312e-08 -6.2295464e-09 1.9636561e-08 -127.91196 0 31400 -127.91196 -127.91196 6.7684389e-10 3.5937158e-09 3.5369758e-09 -5.1001599e-09 -127.91196 0 31434 -127.91196 -127.91196 8.9812887e-10 1.2918922e-09 3.1164777e-10 1.0908466e-09 -127.91196 0 Loop time of 2.25465 on 1 procs for 912 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 = -127.91195491 -127.911962232 -127.911962232 Force two-norm initial, final = 0.0394659 4.06048e-12 Force max component initial, final = 0.0347968 2.65583e-12 Final line search alpha, max atom move = 1 2.65583e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9925 | 1.9925 | 1.9925 | 0.0 | 88.37 Neigh | 0.006984 | 0.006984 | 0.006984 | 0.0 | 0.31 Comm | 0.049167 | 0.049167 | 0.049167 | 0.0 | 2.18 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.05 Other | | 0.2048 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31434 -127.90973 -127.90973 5.6573108 -3.9013626 5.9141883 14.959107 -127.90973 0 31500 -127.90974 -127.90974 -0.58107467 -0.57565223 -0.30532395 -0.86224783 -127.90974 0 31600 -127.90974 -127.90974 -0.0051502287 0.016448676 0.0037400413 -0.035639403 -127.90974 0 31700 -127.90974 -127.90974 -0.00021504075 -0.00082294028 0.0011486712 -0.00097085316 -127.90974 0 31800 -127.90974 -127.90974 1.6140479e-05 1.6631315e-05 1.5639357e-05 1.6150765e-05 -127.90974 0 31900 -127.90974 -127.90974 -1.1716399e-08 1.8919794e-08 -3.827754e-08 -1.579145e-08 -127.90974 0 31995 -127.90974 -127.90974 3.2840184e-10 -1.1516098e-09 5.1549895e-10 1.6213164e-09 -127.90974 0 Loop time of 0.964864 on 1 procs for 561 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 = -127.909732243 -127.909737965 -127.909737965 Force two-norm initial, final = 0.0348557 8.39134e-12 Force max component initial, final = 0.0307523 3.33303e-12 Final line search alpha, max atom move = 1 3.33303e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82639 | 0.82639 | 0.82639 | 0.0 | 85.65 Neigh | 0.0074308 | 0.0074308 | 0.0074308 | 0.0 | 0.77 Comm | 0.032001 | 0.032001 | 0.032001 | 0.0 | 3.32 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.07 Other | | 0.09821 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 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 : 31995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31995 -127.90781 -127.90781 4.9076957 -3.3672887 5.116609 12.973767 -127.90781 0 32000 -127.90781 -127.90781 -11.278114 -15.444768 -4.1848418 -14.204731 -127.90781 0 32100 -127.90781 -127.90781 0.032211006 0.011992115 0.020638575 0.064002328 -127.90781 0 32200 -127.90781 -127.90781 0.0021815386 0.0088297383 0.0076841321 -0.0099692545 -127.90781 0 32300 -127.90781 -127.90781 0.00014232939 -2.8581302e-05 1.4585173e-06 0.00045411094 -127.90781 0 32386 -127.90781 -127.90781 7.0499052e-07 -1.1873781e-06 3.0680266e-06 2.3432305e-07 -127.90781 0 Loop time of 0.793982 on 1 procs for 391 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 = -127.907806949 -127.907811257 -127.907811257 Force two-norm initial, final = 0.0302139 1.67459e-08 Force max component initial, final = 0.0266713 6.30725e-09 Final line search alpha, max atom move = 1 6.30725e-09 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68914 | 0.68914 | 0.68914 | 0.0 | 86.80 Neigh | 0.0069897 | 0.0069897 | 0.0069897 | 0.0 | 0.88 Comm | 0.020657 | 0.020657 | 0.020657 | 0.0 | 2.60 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.05 Other | | 0.07668 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 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 : 32386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32386 -127.90618 -127.90618 4.1526863 -2.8358612 4.3203152 10.973605 -127.90618 0 32400 -127.90618 -127.90618 1.3296385 -1.9785414 4.275492 1.6919651 -127.90618 0 32500 -127.90618 -127.90618 0.10358416 -0.0018522834 0.13115274 0.18145202 -127.90618 0 32600 -127.90618 -127.90618 0.00088845338 -0.0017137446 0.0018508203 0.0025282844 -127.90618 0 32700 -127.90618 -127.90618 0.00045765869 0.00040526442 0.00032419603 0.00064351562 -127.90618 0 32800 -127.90618 -127.90618 2.1129115e-08 4.9149499e-07 -2.9835574e-07 -1.2975191e-07 -127.90618 0 32844 -127.90618 -127.90618 -4.3227942e-09 -8.7785333e-09 -2.1204415e-09 -2.0694077e-09 -127.90618 0 Loop time of 0.781084 on 1 procs for 458 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 = -127.906180983 -127.90618407 -127.90618407 Force two-norm initial, final = 0.0255459 4.77164e-11 Force max component initial, final = 0.0225596 1.80472e-11 Final line search alpha, max atom move = 1 1.80472e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68576 | 0.68576 | 0.68576 | 0.0 | 87.80 Neigh | 0.0034759 | 0.0034759 | 0.0034759 | 0.0 | 0.45 Comm | 0.023052 | 0.023052 | 0.023052 | 0.0 | 2.95 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.08 Other | | 0.06808 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51997 ave 51997 max 51997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51997 Ave neighs/atom = 448.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32844 -127.90486 -127.90486 3.3932825 -2.3067296 3.5252281 8.9613491 -127.90486 0 32900 -127.90486 -127.90486 0.042651203 0.43591677 -0.29243006 -0.015533104 -127.90486 0 33000 -127.90486 -127.90486 -0.0015934272 0.047264494 -0.029235086 -0.022809689 -127.90486 0 33100 -127.90486 -127.90486 -0.011372099 -0.031317215 0.0017466383 -0.004545719 -127.90486 0 33200 -127.90486 -127.90486 -0.00087701624 -0.021207178 0.021247276 -0.0026711461 -127.90486 0 33300 -127.90486 -127.90486 -1.8205836e-05 -1.8496528e-05 1.0948295e-05 -4.7069275e-05 -127.90486 0 33400 -127.90486 -127.90486 -1.5543569e-08 -2.6814508e-07 -2.6354433e-07 4.8505871e-07 -127.90486 0 33500 -127.90486 -127.90486 -1.5022082e-08 -2.2103214e-08 1.2548906e-09 -2.4217923e-08 -127.90486 0 33524 -127.90486 -127.90486 -2.4935023e-09 -2.5607596e-09 -1.023152e-09 -3.8965954e-09 -127.90486 0 Loop time of 0.973173 on 1 procs for 680 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.904855958 -127.904858021 -127.904858021 Force two-norm initial, final = 0.0208567 1.91318e-11 Force max component initial, final = 0.018423 8.0107e-12 Final line search alpha, max atom move = 1 8.0107e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83465 | 0.83465 | 0.83465 | 0.0 | 85.77 Neigh | 0.0050318 | 0.0050318 | 0.0050318 | 0.0 | 0.52 Comm | 0.033591 | 0.033591 | 0.033591 | 0.0 | 3.45 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.07 Other | | 0.09902 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51997 ave 51997 max 51997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51997 Ave neighs/atom = 448.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33524 -127.90383 -127.90383 2.6304408 -1.7795503 2.731265 6.9396076 -127.90383 0 33600 -127.90383 -127.90383 -0.058557442 0.12535487 -0.19339034 -0.10763686 -127.90383 0 33700 -127.90383 -127.90383 -0.027169234 -0.096423085 0.02508014 -0.010164756 -127.90383 0 33800 -127.90383 -127.90383 -0.014149007 -0.050502686 -0.025286231 0.033341895 -127.90383 0 33900 -127.90383 -127.90383 0.002670554 -0.015211898 0.021615766 0.001607794 -127.90383 0 34000 -127.90383 -127.90383 6.104269e-06 8.4041564e-06 7.3030337e-06 2.6056168e-06 -127.90383 0 34100 -127.90383 -127.90383 -1.6290664e-08 4.2556987e-08 2.0212141e-08 -1.1164112e-07 -127.90383 0 34200 -127.90383 -127.90383 3.9349166e-09 1.5590776e-09 4.6886106e-09 5.5570616e-09 -127.90383 0 34280 -127.90383 -127.90383 -1.3504005e-10 -2.3065541e-10 2.9532677e-10 -4.6979149e-10 -127.90383 0 Loop time of 1.10946 on 1 procs for 756 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.903833166 -127.903834407 -127.903834407 Force two-norm initial, final = 0.016151 2.69314e-12 Force max component initial, final = 0.0142667 9.65815e-13 Final line search alpha, max atom move = 1 9.65815e-13 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94885 | 0.94885 | 0.94885 | 0.0 | 85.52 Neigh | 0.0048733 | 0.0048733 | 0.0048733 | 0.0 | 0.44 Comm | 0.039942 | 0.039942 | 0.039942 | 0.0 | 3.60 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.07 Other | | 0.1149 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51997 ave 51997 max 51997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51997 Ave neighs/atom = 448.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34280 -127.90312 -127.90312 -0.16098197 -5.0540043 0.91653556 3.6545229 -127.90312 0 34300 -127.90312 -127.90312 0.458454 0.73618301 0.12445534 0.51472364 -127.90312 0 34400 -127.90312 -127.90312 0.030898274 0.051691622 0.020531098 0.020472101 -127.90312 0 34500 -127.90312 -127.90312 0.000998801 0.0037823417 -0.0080210231 0.0072350844 -127.90312 0 34600 -127.90312 -127.90312 0.00015752093 0.00027398835 -0.00036428384 0.00056285827 -127.90312 0 34694 -127.90312 -127.90312 -5.7212209e-07 7.0542526e-06 6.865652e-06 -1.5636271e-05 -127.90312 0 Loop time of 0.596192 on 1 procs for 414 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.903124197 -127.903124699 -127.903124699 Force two-norm initial, final = 0.013171 6.41016e-08 Force max component initial, final = 0.0103903 3.21457e-08 Final line search alpha, max atom move = 1 3.21457e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50916 | 0.50916 | 0.50916 | 0.0 | 85.40 Neigh | 0.0043905 | 0.0043905 | 0.0043905 | 0.0 | 0.74 Comm | 0.02064 | 0.02064 | 0.02064 | 0.0 | 3.46 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.07 Other | | 0.06147 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51997 ave 51997 max 51997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51997 Ave neighs/atom = 448.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34694 -127.90272 -127.90272 1.0830776 -0.75263105 1.136291 2.8655727 -127.90272 0 34700 -127.90272 -127.90272 0.23208893 0.20169417 0.58121106 -0.086638428 -127.90272 0 34800 -127.90272 -127.90272 -0.0014933587 -0.0025362135 -0.0018929757 -5.0887067e-05 -127.90272 0 34900 -127.90272 -127.90272 -0.00083668594 -0.00049268115 -0.00043997522 -0.0015774014 -127.90272 0 34921 -127.90272 -127.90272 2.7811202e-05 3.6757096e-05 4.4152832e-05 2.5236787e-06 -127.90272 0 Loop time of 0.346129 on 1 procs for 227 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902723964 -127.902724181 -127.902724181 Force two-norm initial, final = 0.00668973 2.01919e-07 Force max component initial, final = 0.00589119 9.07718e-08 Final line search alpha, max atom move = 1 9.07718e-08 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29729 | 0.29729 | 0.29729 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01184 | 0.01184 | 0.01184 | 0.0 | 3.42 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.07 Other | | 0.03667 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 34921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34921 -127.90263 -127.90263 0.31505641 -0.22917865 0.3447203 0.82962758 -127.90263 0 35000 -127.90263 -127.90263 0.0017480552 0.0019816362 0.0014341557 0.0018283736 -127.90263 0 35100 -127.90263 -127.90263 1.206356e-05 6.8000052e-05 -7.8609232e-06 -2.394845e-05 -127.90263 0 35200 -127.90263 -127.90263 4.9979815e-06 1.6858449e-05 6.4240813e-06 -8.2885859e-06 -127.90263 0 35300 -127.90263 -127.90263 3.7518924e-07 3.6787924e-07 3.7194655e-07 3.8574194e-07 -127.90263 0 35400 -127.90263 -127.90263 9.4472458e-09 8.2900838e-09 -2.255944e-09 2.2307597e-08 -127.90263 0 35500 -127.90263 -127.90263 -5.4452168e-09 -6.3582964e-09 -9.7323617e-10 -9.0041178e-09 -127.90263 0 35593 -127.90263 -127.90263 -3.9563521e-10 -9.8355241e-11 -5.8669943e-10 -5.0185095e-10 -127.90263 0 Loop time of 0.96703 on 1 procs for 672 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902628368 -127.902628388 -127.902628388 Force two-norm initial, final = 0.00196093 2.01261e-12 Force max component initial, final = 0.00170559 1.20617e-12 Final line search alpha, max atom move = 1 1.20617e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83384 | 0.83384 | 0.83384 | 0.0 | 86.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033386 | 0.033386 | 0.033386 | 0.0 | 3.45 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.08 Other | | 0.09893 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 35593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35593 -127.90284 -127.90284 -0.45295135 0.29364717 -0.44632361 -1.2061776 -127.90284 0 35600 -127.90284 -127.90284 0.10166924 0.098563597 0.070758205 0.13568593 -127.90284 0 35700 -127.90284 -127.90284 0.0006968685 0.00049143226 0.00040443762 0.0011947356 -127.90284 0 35800 -127.90284 -127.90284 -1.8477623e-07 -2.8096038e-07 -2.6398019e-07 -9.3881233e-09 -127.90284 0 35900 -127.90284 -127.90284 -4.8017316e-10 5.6859372e-10 -2.5497619e-09 5.4064869e-10 -127.90284 0 35975 -127.90284 -127.90284 -3.3287195e-10 -3.5601242e-10 7.809575e-12 -6.5041301e-10 -127.90284 0 Loop time of 0.529185 on 1 procs for 382 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.90283742 -127.902837454 -127.902837454 Force two-norm initial, final = 0.00276956 2.3157e-12 Force max component initial, final = 0.00247973 1.33716e-12 Final line search alpha, max atom move = 1 1.33716e-12 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45767 | 0.45767 | 0.45767 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01811 | 0.01811 | 0.01811 | 0.0 | 3.42 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.08 Other | | 0.05292 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 35975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35975 -127.90335 -127.90335 -1.2200181 0.81629817 -1.2368583 -3.2394941 -127.90335 0 36000 -127.90335 -127.90335 0.25307537 -0.09779912 0.1930966 0.66392862 -127.90335 0 36100 -127.90335 -127.90335 -0.0058730032 0.13725807 -0.031739072 -0.12313801 -127.90335 0 36200 -127.90335 -127.90335 -0.016211586 -0.021691119 -0.026926725 -1.6913804e-05 -127.90335 0 36300 -127.90335 -127.90335 0.0051727642 0.0045757232 0.0022008984 0.0087416709 -127.90335 0 36400 -127.90335 -127.90335 0.00043777788 0.00068621999 -0.0010489043 0.0016760179 -127.90335 0 36500 -127.90335 -127.90335 2.8329577e-08 8.1212096e-08 4.9326036e-08 -4.5549399e-08 -127.90335 0 36600 -127.90335 -127.90335 5.9428451e-09 5.5656845e-09 8.7150677e-09 3.547783e-09 -127.90335 0 36607 -127.90335 -127.90335 4.9726543e-08 5.6400574e-08 9.2290137e-09 8.3550042e-08 -127.90335 0 Loop time of 0.911636 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 = -127.903350978 -127.903351236 -127.903351236 Force two-norm initial, final = 0.00749246 2.08756e-10 Force max component initial, final = 0.00665993 1.71767e-10 Final line search alpha, max atom move = 1 1.71767e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7833 | 0.7833 | 0.7833 | 0.0 | 85.92 Neigh | 0.0026662 | 0.0026662 | 0.0026662 | 0.0 | 0.29 Comm | 0.03155 | 0.03155 | 0.03155 | 0.0 | 3.46 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.07 Other | | 0.09329 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 36607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36607 -127.90417 -127.90417 -1.9853257 1.339087 -2.0270706 -5.2679934 -127.90417 0 36700 -127.90417 -127.90417 0.0030884137 0.0022960876 -0.011667194 0.018636348 -127.90417 0 36800 -127.90417 -127.90417 0.00052269489 0.0004415406 -0.0010085412 0.0021350852 -127.90417 0 36900 -127.90417 -127.90417 1.6105766e-05 1.0892312e-05 6.5606852e-06 3.08643e-05 -127.90417 0 36936 -127.90417 -127.90417 1.1917596e-06 -2.305691e-06 -5.1680189e-06 1.1048989e-05 -127.90417 0 Loop time of 0.466894 on 1 procs for 329 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.904168619 -127.904169309 -127.904169309 Force two-norm initial, final = 0.0122063 3.99005e-08 Force max component initial, final = 0.0108302 2.27151e-08 Final line search alpha, max atom move = 1 2.27151e-08 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40074 | 0.40074 | 0.40074 | 0.0 | 85.83 Neigh | 0.0026391 | 0.0026391 | 0.0026391 | 0.0 | 0.57 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 3.47 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.06 Other | | 0.04696 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 36936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36936 -127.90529 -127.90529 -2.7480168 1.8623614 -2.8171038 -7.2893079 -127.90529 0 37000 -127.90529 -127.90529 -0.13269303 -0.021188944 -0.27745505 -0.099435083 -127.90529 0 37100 -127.90529 -127.90529 -0.028278186 -0.021439748 -0.054957365 -0.0084374442 -127.90529 0 37200 -127.90529 -127.90529 -0.018253359 -0.036873661 -0.0044277065 -0.013458709 -127.90529 0 37300 -127.90529 -127.90529 0.00066559392 -0.0020459326 0.0021359738 0.0019067406 -127.90529 0 37400 -127.90529 -127.90529 -0.00015474333 -0.0014784132 -0.00043090351 0.0014450867 -127.90529 0 37500 -127.90529 -127.90529 -2.5689888e-05 7.8004872e-05 4.5531751e-05 -0.00020060629 -127.90529 0 37600 -127.90529 -127.90529 -1.0485661e-06 -2.2528887e-06 -2.6856597e-06 1.7928502e-06 -127.90529 0 37700 -127.90529 -127.90529 -1.0641854e-07 -1.225323e-07 -6.8611025e-08 -1.2811229e-07 -127.90529 0 37746 -127.90529 -127.90529 -7.2556516e-10 -3.4986108e-10 -4.9320594e-10 -1.3336285e-09 -127.90529 0 Loop time of 1.17312 on 1 procs for 810 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 = -127.905289634 -127.905290965 -127.905290965 Force two-norm initial, final = 0.0169065 3.83464e-12 Force max component initial, final = 0.0149857 2.74173e-12 Final line search alpha, max atom move = 1 2.74173e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 86.21 Neigh | 0.0052691 | 0.0052691 | 0.0052691 | 0.0 | 0.45 Comm | 0.039658 | 0.039658 | 0.039658 | 0.0 | 3.38 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.07 Other | | 0.1159 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 37746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37746 -127.90671 -127.90671 -3.5072202 2.3864799 -3.6070732 -9.3010673 -127.90671 0 37800 -127.90672 -127.90672 -0.53789101 -1.1490057 -0.47815526 0.013487926 -127.90672 0 37900 -127.90672 -127.90672 -0.069850865 -0.05557962 -0.061288869 -0.092684105 -127.90672 0 38000 -127.90672 -127.90672 -0.047411903 -0.037041935 -0.034072168 -0.071121606 -127.90672 0 38100 -127.90672 -127.90672 -0.007526719 -0.010801905 -0.0078492992 -0.0039289529 -127.90672 0 38200 -127.90672 -127.90672 -0.0012569525 -0.0018688164 -0.0015907405 -0.00031130076 -127.90672 0 38300 -127.90672 -127.90672 -1.8500073e-07 1.9477456e-07 -2.5743988e-06 1.8246221e-06 -127.90672 0 38400 -127.90672 -127.90672 4.579448e-09 5.4923755e-09 -7.4271036e-09 1.5673072e-08 -127.90672 0 38490 -127.90672 -127.90672 7.3028007e-10 -2.3749655e-10 -1.5063553e-09 3.934692e-09 -127.90672 0 Loop time of 1.30433 on 1 procs for 744 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 = -127.906713022 -127.906715199 -127.906715199 Force two-norm initial, final = 0.0215886 8.87418e-12 Force max component initial, final = 0.0191214 8.08906e-12 Final line search alpha, max atom move = 1 8.08906e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1077 | 1.1077 | 1.1077 | 0.0 | 84.93 Neigh | 0.0076931 | 0.0076931 | 0.0076931 | 0.0 | 0.59 Comm | 0.040912 | 0.040912 | 0.040912 | 0.0 | 3.14 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.06 Other | | 0.147 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 38490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38490 -127.90844 -127.90844 -4.262031 2.9117882 -4.3971132 -11.300768 -127.90844 0 38500 -127.90844 -127.90844 -0.54885027 -3.7401357 6.6883774 -4.5947925 -127.90844 0 38600 -127.90844 -127.90844 -0.0035636683 0.01895789 0.0020407896 -0.031689685 -127.90844 0 38700 -127.90844 -127.90844 0.012138743 0.015710229 0.012997465 0.0077085342 -127.90844 0 38800 -127.90844 -127.90844 -0.0039218386 -0.0012276817 -0.017252389 0.0067145552 -127.90844 0 38900 -127.90844 -127.90844 -0.00017498706 -0.00013646687 0.00044408723 -0.00083258155 -127.90844 0 39000 -127.90844 -127.90844 4.1984537e-09 4.3621758e-07 -3.0327763e-07 -1.2034459e-07 -127.90844 0 39100 -127.90844 -127.90844 -7.9296157e-09 -8.0102161e-08 2.1556526e-08 3.4756787e-08 -127.90844 0 39140 -127.90844 -127.90844 7.980191e-09 2.7407422e-09 2.6126296e-09 1.8587201e-08 -127.90844 0 Loop time of 1.09869 on 1 procs for 650 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 = -127.908437475 -127.908440698 -127.908440698 Force two-norm initial, final = 0.0262482 4.02826e-11 Force max component initial, final = 0.0232323 3.82119e-11 Final line search alpha, max atom move = 1 3.82119e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94359 | 0.94359 | 0.94359 | 0.0 | 85.88 Neigh | 0.01093 | 0.01093 | 0.01093 | 0.0 | 0.99 Comm | 0.035769 | 0.035769 | 0.035769 | 0.0 | 3.26 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.07 Other | | 0.1075 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 39140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39140 -127.91046 -127.91046 -5.0115139 3.4386428 -5.1873226 -13.285862 -127.91046 0 39200 -127.91047 -127.91047 0.19009553 0.48747826 0.29909412 -0.2162858 -127.91047 0 39300 -127.91047 -127.91047 -0.10377507 -0.1500639 -0.2144372 0.053175888 -127.91047 0 39400 -127.91047 -127.91047 -0.075210331 -0.073724716 -0.047006295 -0.10489998 -127.91047 0 39500 -127.91047 -127.91047 -0.028357038 -0.056667031 -0.05728958 0.028885498 -127.91047 0 39600 -127.91047 -127.91047 -0.00025516892 0.0004468825 -0.00052030518 -0.00069208408 -127.91047 0 39700 -127.91047 -127.91047 -1.7892082e-06 -2.2965335e-06 -4.2889051e-06 1.217814e-06 -127.91047 0 39800 -127.91047 -127.91047 -2.0985856e-10 -1.4894126e-09 -1.3396717e-08 1.4256554e-08 -127.91047 0 39900 -127.91047 -127.91047 8.9028575e-10 1.7044959e-09 -2.0961051e-10 1.1759719e-09 -127.91047 0 Loop time of 1.40772 on 1 procs for 760 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 = -127.910461362 -127.910465827 -127.910465827 Force two-norm initial, final = 0.0308806 5.76377e-12 Force max component initial, final = 0.027313 3.50404e-12 Final line search alpha, max atom move = 1 3.50404e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1796 | 1.1796 | 1.1796 | 0.0 | 83.80 Neigh | 0.0089681 | 0.0089681 | 0.0089681 | 0.0 | 0.64 Comm | 0.057142 | 0.057142 | 0.057142 | 0.0 | 4.06 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.161 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39900 -127.91278 -127.91278 -5.7546893 3.9673992 -5.977786 -15.253681 -127.91278 0 40000 -127.91279 -127.91279 0.66669433 1.2433477 0.098843729 0.65789159 -127.91279 0 40100 -127.91279 -127.91279 -0.022348809 0.15666218 -0.088490837 -0.13521777 -127.91279 0 40200 -127.91279 -127.91279 -0.0017368891 0.081005728 -0.0088354255 -0.07738097 -127.91279 0 40300 -127.91279 -127.91279 -0.00017801486 -0.00079254385 0.0011210985 -0.00086259925 -127.91279 0 40400 -127.91279 -127.91279 2.1766929e-05 4.068424e-05 2.9300178e-05 -4.6836318e-06 -127.91279 0 40500 -127.91279 -127.91279 1.1677703e-06 4.8101102e-07 1.7802131e-06 1.2420868e-06 -127.91279 0 40596 -127.91279 -127.91279 2.2001262e-09 5.5077221e-09 -3.5797129e-09 4.6723694e-09 -127.91279 0 Loop time of 1.2736 on 1 procs for 696 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 = -127.912782707 -127.912788605 -127.912788605 Force two-norm initial, final = 0.0354809 2.93564e-11 Force max component initial, final = 0.0313581 1.13224e-11 Final line search alpha, max atom move = 1 1.13224e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0892 | 1.0892 | 1.0892 | 0.0 | 85.52 Neigh | 0.010452 | 0.010452 | 0.010452 | 0.0 | 0.82 Comm | 0.041911 | 0.041911 | 0.041911 | 0.0 | 3.29 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.07 Other | | 0.131 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40596 -127.9154 -127.9154 -6.490525 4.4984142 -6.7685649 -17.201424 -127.9154 0 40600 -127.9154 -127.9154 -7.107251 -1.4527023 7.4838553 -27.352906 -127.9154 0 40700 -127.91541 -127.91541 -0.070749345 -0.11273415 -0.0083079011 -0.091205981 -127.91541 0 40800 -127.91541 -127.91541 -0.027491171 -0.033556699 -0.024791799 -0.024125015 -127.91541 0 40900 -127.91541 -127.91541 -0.025161712 -0.040886386 -0.027616963 -0.0069817883 -127.91541 0 41000 -127.91541 -127.91541 0.00014378556 0.00089547959 -0.00049522623 3.1103332e-05 -127.91541 0 41100 -127.91541 -127.91541 -4.1544252e-06 -6.5749293e-05 5.5382624e-05 -2.0966062e-06 -127.91541 0 41200 -127.91541 -127.91541 -1.962307e-07 -1.6360918e-07 -1.8567462e-07 -2.394083e-07 -127.91541 0 41300 -127.91541 -127.91541 2.976617e-09 7.6163747e-08 1.7419305e-09 -6.8975826e-08 -127.91541 0 41400 -127.91541 -127.91541 -6.5434267e-10 4.0257897e-09 -6.8019651e-09 8.1314741e-10 -127.91541 0 41449 -127.91541 -127.91541 -1.3286399e-10 1.6486256e-10 -2.3243593e-10 -3.3101858e-10 -127.91541 0 Loop time of 1.54605 on 1 procs for 853 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 = -127.91539917 -127.915406684 -127.915406684 Force two-norm initial, final = 0.0400441 2.01207e-12 Force max component initial, final = 0.0353617 6.80491e-13 Final line search alpha, max atom move = 1 6.80491e-13 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3116 | 1.3116 | 1.3116 | 0.0 | 84.84 Neigh | 0.010526 | 0.010526 | 0.010526 | 0.0 | 0.68 Comm | 0.05164 | 0.05164 | 0.05164 | 0.0 | 3.34 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0093713 | 0.0093713 | 0.0093713 | 0.0 | 0.61 Other | | 0.1626 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41449 -127.91831 -127.91831 -7.2179279 5.0320461 -7.559693 -19.126137 -127.91831 0 41500 -127.91832 -127.91832 -0.13896159 -0.44060375 -0.025147692 0.048866673 -127.91832 0 41600 -127.91832 -127.91832 -0.089307886 0.12323049 0.013506541 -0.40466069 -127.91832 0 41700 -127.91832 -127.91832 -0.16041772 -0.15138188 -0.045485562 -0.28438571 -127.91832 0 41800 -127.91832 -127.91832 0.061940081 0.016800615 0.051664806 0.11735482 -127.91832 0 41900 -127.91832 -127.91832 0.012672037 0.011581618 0.0042045499 0.022229942 -127.91832 0 42000 -127.91832 -127.91832 0.0029404059 0.0010842328 0.010349255 -0.00261227 -127.91832 0 42100 -127.91832 -127.91832 -3.0908064e-05 -1.1724363e-05 -2.7352697e-05 -5.3647133e-05 -127.91832 0 42200 -127.91832 -127.91832 4.387052e-09 4.9026533e-09 3.6952216e-08 -2.8693714e-08 -127.91832 0 42300 -127.91832 -127.91832 2.9667606e-09 3.0506888e-08 -1.4137356e-08 -7.4692501e-09 -127.91832 0 42400 -127.91832 -127.91832 -1.9755273e-11 -5.5642654e-10 6.4749505e-11 4.3241122e-10 -127.91832 0 42405 -127.91832 -127.91832 -3.7941437e-10 -1.3384589e-09 3.7974313e-10 -1.7952738e-10 -127.91832 0 Loop time of 1.72392 on 1 procs for 956 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 = -127.918308011 -127.918317318 -127.918317318 Force two-norm initial, final = 0.0445646 3.24954e-12 Force max component initial, final = 0.0393179 2.75143e-12 Final line search alpha, max atom move = 1 2.75143e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4469 | 1.4469 | 1.4469 | 0.0 | 83.93 Neigh | 0.015134 | 0.015134 | 0.015134 | 0.0 | 0.88 Comm | 0.05838 | 0.05838 | 0.05838 | 0.0 | 3.39 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.07 Other | | 0.202 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42405 -127.92151 -127.92151 -7.9357344 5.568654 -8.3511716 -21.024686 -127.92151 0 42500 -127.92152 -127.92152 -0.30590647 -0.92585747 0.38306711 -0.37492905 -127.92152 0 42600 -127.92152 -127.92152 -0.070567968 -0.050992509 -0.12345292 -0.037258472 -127.92152 0 42700 -127.92152 -127.92152 0.00068504373 -0.0016530649 -0.00049743497 0.0042056311 -127.92152 0 42800 -127.92152 -127.92152 -6.453459e-05 -3.8005359e-05 -9.1943092e-05 -6.3655317e-05 -127.92152 0 42900 -127.92152 -127.92152 -3.0667779e-06 -3.0321601e-06 -3.1031913e-06 -3.0649823e-06 -127.92152 0 42907 -127.92152 -127.92152 6.022944e-07 2.855714e-07 9.5053685e-07 5.7077493e-07 -127.92152 0 Loop time of 0.964286 on 1 procs for 502 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 = -127.921506067 -127.921517332 -127.921517332 Force two-norm initial, final = 0.0490369 2.42515e-09 Force max component initial, final = 0.0432201 1.95398e-09 Final line search alpha, max atom move = 1 1.95398e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81942 | 0.81942 | 0.81942 | 0.0 | 84.98 Neigh | 0.01539 | 0.01539 | 0.01539 | 0.0 | 1.60 Comm | 0.031891 | 0.031891 | 0.031891 | 0.0 | 3.31 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.06 Other | | 0.09685 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 42907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42907 -127.92501 -127.92501 -11.682242 2.7031198 -10.675844 -27.074001 -127.92501 0 43000 -127.92502 -127.92502 -0.58494799 -0.50985301 -0.64857869 -0.59641228 -127.92502 0 43100 -127.92502 -127.92502 0.060666088 0.050287743 0.075298177 0.056412344 -127.92502 0 43200 -127.92502 -127.92502 -0.0017260793 -0.0024397614 0.0070289751 -0.0097674515 -127.92502 0 43300 -127.92502 -127.92502 0.00016079385 0.00014207439 0.00014680132 0.00019350586 -127.92502 0 43390 -127.92502 -127.92502 -2.0240253e-09 -6.4698714e-10 -9.9999089e-09 4.5748201e-09 -127.92502 0 Loop time of 0.846244 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.925005772 -127.925020953 -127.925020953 Force two-norm initial, final = 0.061215 1.06798e-10 Force max component initial, final = 0.0556546 2.46392e-11 Final line search alpha, max atom move = 1 2.46392e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69833 | 0.69833 | 0.69833 | 0.0 | 82.52 Neigh | 0.02448 | 0.02448 | 0.02448 | 0.0 | 2.89 Comm | 0.030727 | 0.030727 | 0.030727 | 0.0 | 3.63 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.07 Other | | 0.09203 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 43390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43390 -127.9288 -127.9288 -8.3594984 9.4319074 -9.8963199 -24.614083 -127.9288 0 43400 -127.92881 -127.92881 -9.6516465 -2.0260261 -20.325083 -6.6038304 -127.92881 0 43500 -127.92882 -127.92882 -0.36622258 -0.062374635 -0.38027723 -0.65601588 -127.92882 0 43600 -127.92882 -127.92882 0.00019083959 0.0015296534 0.00011535193 -0.0010724866 -127.92882 0 43700 -127.92882 -127.92882 -9.4094718e-06 7.705124e-06 8.3353166e-06 -4.4268856e-05 -127.92882 0 43800 -127.92882 -127.92882 -3.3849021e-07 3.9296239e-06 -1.2450519e-05 7.5054241e-06 -127.92882 0 43900 -127.92882 -127.92882 -6.2207845e-10 -7.2839815e-10 -2.6498732e-09 1.512036e-09 -127.92882 0 43985 -127.92882 -127.92882 1.8473121e-09 4.6771366e-09 4.1252981e-10 4.5226997e-10 -127.92882 0 Loop time of 1.06352 on 1 procs for 595 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 = -127.92880105 -127.928816559 -127.928816559 Force two-norm initial, final = 0.0591768 1.03563e-11 Force max component initial, final = 0.0505966 9.61404e-12 Final line search alpha, max atom move = 1 9.61404e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88672 | 0.88672 | 0.88672 | 0.0 | 83.38 Neigh | 0.023357 | 0.023357 | 0.023357 | 0.0 | 2.20 Comm | 0.037815 | 0.037815 | 0.037815 | 0.0 | 3.56 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.07 Other | | 0.1147 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43985 -127.93287 -127.93287 -10.049568 7.170094 -10.744818 -26.573979 -127.93287 0 44000 -127.93289 -127.93289 -0.21045151 -0.91565449 0.77819261 -0.49389266 -127.93289 0 44100 -127.93289 -127.93289 0.033504043 0.15495658 0.14331774 -0.19776219 -127.93289 0 44200 -127.93289 -127.93289 -0.0045346643 -0.0056009182 0.014803497 -0.022806572 -127.93289 0 44300 -127.93289 -127.93289 -0.033437457 -0.029852165 -0.038400694 -0.032059513 -127.93289 0 44400 -127.93289 -127.93289 1.2830198e-05 -8.7361785e-05 -5.57947e-05 0.00018164708 -127.93289 0 44500 -127.93289 -127.93289 -4.5656791e-08 4.5037717e-08 -5.4699015e-09 -1.7653819e-07 -127.93289 0 44600 -127.93289 -127.93289 -8.7714946e-09 -1.1344013e-08 -8.0478618e-09 -6.9226087e-09 -127.93289 0 44608 -127.93289 -127.93289 -9.4974677e-09 -1.4932416e-08 -1.3562923e-08 2.9354539e-12 -127.93289 0 Loop time of 1.245 on 1 procs for 623 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 = -127.932872084 -127.932890136 -127.932890136 Force two-norm initial, final = 0.0621814 4.50155e-11 Force max component initial, final = 0.0546244 3.06936e-11 Final line search alpha, max atom move = 1 3.06936e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.046 | 1.046 | 1.046 | 0.0 | 84.01 Neigh | 0.020732 | 0.020732 | 0.020732 | 0.0 | 1.67 Comm | 0.039796 | 0.039796 | 0.039796 | 0.0 | 3.20 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.06 Other | | 0.1375 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 44608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44608 -127.93721 -127.93721 -10.715937 7.7227513 -11.537401 -28.333161 -127.93721 0 44700 -127.93724 -127.93724 0.40703493 0.18825555 0.70902307 0.32382615 -127.93724 0 44800 -127.93724 -127.93724 -0.15935644 0.034908735 -0.30879403 -0.20418403 -127.93724 0 44900 -127.93724 -127.93724 -0.067469824 0.23827022 -0.29843254 -0.14224715 -127.93724 0 45000 -127.93724 -127.93724 -0.0038283468 -0.0068176362 -0.0099684835 0.0053010793 -127.93724 0 45100 -127.93724 -127.93724 -0.049303627 -0.073813939 -0.036890895 -0.037206045 -127.93724 0 45200 -127.93724 -127.93724 -0.015421269 -0.014179647 -0.019222825 -0.012861333 -127.93724 0 45300 -127.93724 -127.93724 -0.002717265 -0.00028105243 -0.012188377 0.0043176342 -127.93724 0 45400 -127.93724 -127.93724 -2.6013985e-05 -9.4426106e-06 6.238046e-06 -7.4837392e-05 -127.93724 0 45422 -127.93724 -127.93724 -4.5190422e-07 -5.5327208e-07 -3.8376726e-07 -4.1867331e-07 -127.93724 0 Loop time of 1.52739 on 1 procs for 814 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.937214893 -127.937235453 -127.937235453 Force two-norm initial, final = 0.0663969 2.34227e-09 Force max component initial, final = 0.0582392 1.13722e-09 Final line search alpha, max atom move = 1 1.13722e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2771 | 1.2771 | 1.2771 | 0.0 | 83.61 Neigh | 0.025529 | 0.025529 | 0.025529 | 0.0 | 1.67 Comm | 0.051758 | 0.051758 | 0.051758 | 0.0 | 3.39 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.07 Other | | 0.1717 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 45422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45422 -127.94182 -127.94182 -11.365492 8.2801721 -12.329677 -30.04697 -127.94182 0 45500 -127.94185 -127.94185 -0.86101014 -0.68531699 -1.2669482 -0.63076519 -127.94185 0 45600 -127.94185 -127.94185 0.37346794 0.13773525 0.63114572 0.35152284 -127.94185 0 45700 -127.94185 -127.94185 0.15503894 0.064662206 0.25213988 0.14831475 -127.94185 0 45800 -127.94185 -127.94185 -0.0026938118 -0.004931211 -0.011216267 0.008066043 -127.94185 0 45900 -127.94185 -127.94185 0.00064279203 0.00091923675 0.00021094503 0.0007981943 -127.94185 0 46000 -127.94185 -127.94185 1.4293853e-07 2.1996579e-07 -2.2450186e-07 4.3335166e-07 -127.94185 0 46083 -127.94185 -127.94185 -7.3396346e-10 -6.2013577e-08 1.3101414e-08 4.6710273e-08 -127.94185 0 Loop time of 1.49982 on 1 procs for 661 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 = -127.941823378 -127.941846543 -127.941846543 Force two-norm initial, final = 0.0705287 2.03291e-10 Force max component initial, final = 0.0617606 1.27463e-10 Final line search alpha, max atom move = 1 1.27463e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2773 | 1.2773 | 1.2773 | 0.0 | 85.16 Neigh | 0.027106 | 0.027106 | 0.027106 | 0.0 | 1.81 Comm | 0.038267 | 0.038267 | 0.038267 | 0.0 | 2.55 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.05 Other | | 0.1562 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46083 -127.9467 -127.9467 -10.993197 11.236336 -13.121337 -31.09459 -127.9467 0 46100 -127.94672 -127.94672 5.5302482 9.0247428 -0.60214642 8.1681482 -127.94672 0 46200 -127.94672 -127.94672 0.012597103 0.76606397 -0.33434419 -0.39392847 -127.94672 0 46300 -127.94672 -127.94672 0.23964135 0.29206224 0.11166758 0.31519423 -127.94672 0 46400 -127.94672 -127.94672 -0.010601268 -0.36594935 0.37147382 -0.037328277 -127.94672 0 46500 -127.94672 -127.94672 0.031213397 0.025700984 0.017329937 0.050609271 -127.94672 0 46600 -127.94672 -127.94672 -0.015473811 -0.042980003 -0.031288533 0.027847102 -127.94672 0 46700 -127.94672 -127.94672 -0.0052528807 -0.00450736 -0.0035389593 -0.0077123226 -127.94672 0 46800 -127.94672 -127.94672 0.00067799889 0.00082270755 0.00058077098 0.00063051814 -127.94672 0 46900 -127.94672 -127.94672 -9.2803775e-07 1.4817271e-07 -2.2524439e-06 -6.7984209e-07 -127.94672 0 47000 -127.94672 -127.94672 2.8436994e-09 -5.3336722e-09 1.1466697e-08 2.3980733e-09 -127.94672 0 47015 -127.94672 -127.94672 -1.0764594e-08 -1.4442655e-08 -6.9073225e-09 -1.0943803e-08 -127.94672 0 Loop time of 1.4223 on 1 procs for 932 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 = -127.946695856 -127.946721248 -127.946721248 Force two-norm initial, final = 0.0748161 4.34955e-11 Force max component initial, final = 0.0639123 2.96846e-11 Final line search alpha, max atom move = 1 2.96846e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2117 | 1.2117 | 1.2117 | 0.0 | 85.20 Neigh | 0.013515 | 0.013515 | 0.013515 | 0.0 | 0.95 Comm | 0.059475 | 0.059475 | 0.059475 | 0.0 | 4.18 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.07 Other | | 0.1364 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51968 ave 51968 max 51968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51968 Ave neighs/atom = 448 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 : 47015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47015 -127.95182 -127.95182 -12.614108 9.3911122 -13.910375 -33.323063 -127.95182 0 47100 -127.95185 -127.95185 -0.94735416 -1.6601009 -0.8233651 -0.35859649 -127.95185 0 47200 -127.95185 -127.95185 0.0069758039 -0.018028934 0.012462325 0.02649402 -127.95185 0 47300 -127.95185 -127.95185 -0.0042432186 -0.0066258542 -0.0033105647 -0.002793237 -127.95185 0 47400 -127.95185 -127.95185 -1.3684557e-05 0.00058523302 0.00033329451 -0.0009595812 -127.95185 0 47500 -127.95185 -127.95185 2.5828232e-08 2.0839404e-06 -9.9793716e-07 -1.0085185e-06 -127.95185 0 47585 -127.95185 -127.95185 2.6644924e-09 -5.9877004e-10 2.9870637e-09 5.6051835e-09 -127.95185 0 Loop time of 0.914408 on 1 procs for 570 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 = -127.951822582 -127.951851181 -127.951851181 Force two-norm initial, final = 0.0785012 1.88631e-11 Force max component initial, final = 0.0684912 1.15208e-11 Final line search alpha, max atom move = 1 1.15208e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76234 | 0.76234 | 0.76234 | 0.0 | 83.37 Neigh | 0.021092 | 0.021092 | 0.021092 | 0.0 | 2.31 Comm | 0.030157 | 0.030157 | 0.030157 | 0.0 | 3.30 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.07 Other | | 0.1001 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 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 : 47585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47585 -127.95719 -127.95719 -13.201728 9.9649466 -14.699482 -34.870649 -127.95719 0 47600 -127.95722 -127.95722 -0.48767429 -0.015970692 0.061123803 -1.508176 -127.95722 0 47700 -127.95722 -127.95722 0.1187862 0.14748022 0.13504551 0.073832857 -127.95722 0 47800 -127.95722 -127.95722 0.14872319 0.25136645 0.039924637 0.15487847 -127.95722 0 47900 -127.95722 -127.95722 0.026675953 0.037856465 0.013672298 0.028499094 -127.95722 0 48000 -127.95722 -127.95722 -0.0056573531 -0.0018724533 -0.0086696423 -0.0064299638 -127.95722 0 48100 -127.95722 -127.95722 -2.8957246e-07 6.9258562e-07 -3.9069411e-06 2.3456381e-06 -127.95722 0 48200 -127.95722 -127.95722 -8.3478933e-09 -1.7502961e-07 1.871329e-08 1.3127264e-07 -127.95722 0 48300 -127.95722 -127.95722 -3.2028692e-08 -3.7126446e-08 -3.0476196e-08 -2.8483435e-08 -127.95722 0 48341 -127.95722 -127.95722 -6.2796642e-09 -1.1584509e-08 -5.2779087e-10 -6.7266925e-09 -127.95722 0 Loop time of 1.25378 on 1 procs for 756 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 = -127.957192911 -127.957224293 -127.957224293 Force two-norm initial, final = 0.082326 2.81721e-11 Force max component initial, final = 0.0716701 2.38088e-11 Final line search alpha, max atom move = 1 2.38088e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0639 | 1.0639 | 1.0639 | 0.0 | 84.85 Neigh | 0.022712 | 0.022712 | 0.022712 | 0.0 | 1.81 Comm | 0.040053 | 0.040053 | 0.040053 | 0.0 | 3.19 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.07 Other | | 0.1261 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 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 : 48341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48341 -127.9628 -127.9628 -13.764432 10.544869 -15.486552 -36.351614 -127.9628 0 48400 -127.96283 -127.96283 -1.8304895 -1.4479499 -4.8657256 0.82220681 -127.96283 0 48500 -127.96283 -127.96283 0.12440808 0.30637593 0.0019796864 0.064868616 -127.96283 0 48600 -127.96283 -127.96283 -0.012225507 -0.062781508 -0.0025637218 0.028668708 -127.96283 0 48700 -127.96283 -127.96283 3.4564779e-05 -0.012297948 -0.0014185499 0.013820192 -127.96283 0 48800 -127.96283 -127.96283 -1.3538616e-05 -0.00017861987 0.00011975075 1.8253269e-05 -127.96283 0 48900 -127.96283 -127.96283 -6.6642081e-07 -6.4850677e-09 2.9155199e-08 -2.0219326e-06 -127.96283 0 48973 -127.96283 -127.96283 1.276589e-08 -3.7168978e-08 3.8451279e-08 3.7015369e-08 -127.96283 0 Loop time of 1.27624 on 1 procs for 632 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 = -127.962797131 -127.962831307 -127.962831307 Force two-norm initial, final = 0.086028 1.34136e-10 Force max component initial, final = 0.0747118 7.90254e-11 Final line search alpha, max atom move = 1 7.90254e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0425 | 1.0425 | 1.0425 | 0.0 | 81.69 Neigh | 0.058222 | 0.058222 | 0.058222 | 0.0 | 4.56 Comm | 0.05329 | 0.05329 | 0.05329 | 0.0 | 4.18 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.05 Other | | 0.1213 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 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 : 48973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48973 -127.96862 -127.96862 -14.299776 11.131172 -16.270917 -37.759583 -127.96862 0 49000 -127.96866 -127.96866 -0.34900856 -0.04291106 -0.48114298 -0.52297164 -127.96866 0 49100 -127.96866 -127.96866 -0.13757586 -0.24294378 -0.34889679 0.17911297 -127.96866 0 49200 -127.96866 -127.96866 -0.083717376 -0.1525237 -0.025806817 -0.072821607 -127.96866 0 49278 -127.96866 -127.96866 -0.0039016354 0.017812543 -0.019142988 -0.010374461 -127.96866 0 Loop time of 0.454863 on 1 procs for 305 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.968624971 -127.968661926 -127.968661926 Force two-norm initial, final = 0.0895954 5.87382e-05 Force max component initial, final = 0.0776032 3.93416e-05 Final line search alpha, max atom move = 1 3.93416e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37181 | 0.37181 | 0.37181 | 0.0 | 81.74 Neigh | 0.022487 | 0.022487 | 0.022487 | 0.0 | 4.94 Comm | 0.016454 | 0.016454 | 0.016454 | 0.0 | 3.62 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.08 Other | | 0.04369 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 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 : 49278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49278 -127.97467 -127.97467 -14.809061 11.741976 -17.07099 -39.09817 -127.97467 0 49300 -127.9747 -127.9747 0.84622014 2.1078633 -0.91130232 1.3420995 -127.9747 0 49400 -127.9747 -127.9747 -0.21283609 -1.1396549 0.58115977 -0.08001314 -127.9747 0 49500 -127.9747 -127.9747 0.17152898 0.17848955 0.28838384 0.047713533 -127.9747 0 49600 -127.9747 -127.9747 -0.12286107 0.038669342 0.10104076 -0.5082933 -127.9747 0 49700 -127.9747 -127.9747 0.011206724 0.036643531 0.0050858182 -0.0081091775 -127.9747 0 49800 -127.9747 -127.9747 0.00011024869 0.00029088314 9.2548287e-05 -5.2685368e-05 -127.9747 0 49900 -127.9747 -127.9747 3.9320607e-06 5.7997477e-06 4.208172e-06 1.7882624e-06 -127.9747 0 50000 -127.9747 -127.9747 7.1119657e-09 2.790027e-08 -3.31026e-09 -3.2541127e-09 -127.9747 0 50100 -127.9747 -127.9747 -1.9758939e-08 -1.7730622e-08 -1.7701689e-08 -2.3844506e-08 -127.9747 0 50116 -127.9747 -127.9747 4.2427119e-09 1.5908351e-09 4.1297794e-09 7.007521e-09 -127.9747 0 Loop time of 1.24453 on 1 procs for 838 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 = -127.974665064 -127.974704739 -127.974704739 Force two-norm initial, final = 0.0930589 2.88339e-11 Force max component initial, final = 0.0803518 1.44015e-11 Final line search alpha, max atom move = 1 1.44015e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0468 | 1.0468 | 1.0468 | 0.0 | 84.11 Neigh | 0.027378 | 0.027378 | 0.027378 | 0.0 | 2.20 Comm | 0.043815 | 0.043815 | 0.043815 | 0.0 | 3.52 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.07 Other | | 0.1254 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52032 ave 52032 max 52032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52032 Ave neighs/atom = 448.552 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 : 50116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50116 -127.9809 -127.9809 -15.277644 12.323975 -17.82829 -40.328619 -127.9809 0 50200 -127.98095 -127.98095 2.4874347 4.6361782 0.84814201 1.977984 -127.98095 0 50300 -127.98095 -127.98095 -0.001642379 0.018545401 0.031308086 -0.054780624 -127.98095 0 50400 -127.98095 -127.98095 -0.0045453506 -0.020038236 -0.004140643 0.010542827 -127.98095 0 50471 -127.98095 -127.98095 0.016795121 0.015538978 0.017348448 0.017497938 -127.98095 0 Loop time of 0.546886 on 1 procs for 355 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 = -127.98090478 -127.98094713 -127.98094713 Force two-norm initial, final = 0.0962755 6.01521e-05 Force max component initial, final = 0.082878 3.59596e-05 Final line search alpha, max atom move = 1 3.59596e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44548 | 0.44548 | 0.44548 | 0.0 | 81.46 Neigh | 0.026917 | 0.026917 | 0.026917 | 0.0 | 4.92 Comm | 0.019613 | 0.019613 | 0.019613 | 0.0 | 3.59 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.07 Other | | 0.05441 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 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 : 50471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50471 -127.98733 -127.98733 -15.697543 12.946504 -18.582077 -41.457057 -127.98733 0 50500 -127.98737 -127.98737 -1.5164819 -1.3053824 -4.6290836 1.3850201 -127.98737 0 50600 -127.98738 -127.98738 -0.19596865 0.13423311 -0.90481912 0.18268007 -127.98738 0 50700 -127.98738 -127.98738 -0.29107608 -0.39218441 -0.30791506 -0.17312878 -127.98738 0 50800 -127.98738 -127.98738 0.048042019 0.042835876 0.094172082 0.0071180993 -127.98738 0 50900 -127.98738 -127.98738 -7.0576719e-05 0.00069323272 6.1768465e-05 -0.00096673134 -127.98738 0 51000 -127.98738 -127.98738 -2.4603735e-05 -2.7005307e-05 -2.4044492e-05 -2.2761407e-05 -127.98738 0 51100 -127.98738 -127.98738 2.5790787e-08 -3.6801278e-08 6.1597809e-08 5.2575829e-08 -127.98738 0 51134 -127.98738 -127.98738 1.4466818e-09 2.5176721e-09 5.0104839e-09 -3.1881106e-09 -127.98738 0 Loop time of 1.00968 on 1 procs for 663 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 = -127.9873303 -127.987375178 -127.987375178 Force two-norm initial, final = 0.0993247 1.4912e-11 Force max component initial, final = 0.0851942 1.02963e-11 Final line search alpha, max atom move = 1 1.02963e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83678 | 0.83678 | 0.83678 | 0.0 | 82.88 Neigh | 0.035163 | 0.035163 | 0.035163 | 0.0 | 3.48 Comm | 0.035932 | 0.035932 | 0.035932 | 0.0 | 3.56 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.07 Other | | 0.1009 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 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 : 51134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51134 -127.99393 -127.99393 -16.111794 13.545117 -19.363821 -42.516677 -127.99393 0 51200 -127.99397 -127.99397 -0.36608985 -0.5000004 -0.39524739 -0.20302176 -127.99397 0 51300 -127.99397 -127.99397 -0.50148693 -0.86901093 -0.340341 -0.29510887 -127.99397 0 51400 -127.99397 -127.99397 -0.027082308 -0.038708374 -0.043481688 0.00094313708 -127.99397 0 51500 -127.99397 -127.99397 0.13094738 0.18821471 0.040035596 0.16459183 -127.99397 0 51600 -127.99397 -127.99397 -3.3922059e-05 -2.9805815e-05 -4.3244694e-05 -2.8715667e-05 -127.99397 0 51700 -127.99397 -127.99397 2.9145565e-10 2.3663711e-08 -4.5824419e-08 2.3035075e-08 -127.99397 0 51758 -127.99397 -127.99397 7.0175237e-09 -1.3142618e-08 -9.9389969e-09 4.4134186e-08 -127.99397 0 Loop time of 0.950953 on 1 procs for 624 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 = -127.993926251 -127.993973556 -127.993973556 Force two-norm initial, final = 0.102256 9.76806e-11 Force max component initial, final = 0.0873688 9.06933e-11 Final line search alpha, max atom move = 1 9.06933e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78554 | 0.78554 | 0.78554 | 0.0 | 82.61 Neigh | 0.034497 | 0.034497 | 0.034497 | 0.0 | 3.63 Comm | 0.034299 | 0.034299 | 0.034299 | 0.0 | 3.61 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.04 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.07 Other | | 0.09559 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 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 : 51758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51758 -128.00068 -128.00068 -16.466668 14.166675 -20.120341 -43.446338 -128.00068 0 51800 -128.00072 -128.00072 0.24004225 5.3210494 -2.5023092 -2.0986134 -128.00072 0 51900 -128.00073 -128.00073 -0.11967446 -0.12379296 -0.19396594 -0.041264477 -128.00073 0 52000 -128.00073 -128.00073 0.0046929868 0.013817128 0.0075922228 -0.0073303905 -128.00073 0 52100 -128.00073 -128.00073 3.350546e-05 0.00056112082 -0.0040169744 0.00355637 -128.00073 0 52200 -128.00073 -128.00073 0.00019930077 0.00053823411 -0.0015576432 0.0016173114 -128.00073 0 52256 -128.00073 -128.00073 6.8903776e-06 5.9715959e-05 9.5574249e-05 -0.00013461908 -128.00073 0 Loop time of 0.747239 on 1 procs for 498 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 = -128.000675892 -128.00072542 -128.00072542 Force two-norm initial, final = 0.104946 3.61734e-07 Force max component initial, final = 0.0892762 2.76625e-07 Final line search alpha, max atom move = 1 2.76625e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61594 | 0.61594 | 0.61594 | 0.0 | 82.43 Neigh | 0.030242 | 0.030242 | 0.030242 | 0.0 | 4.05 Comm | 0.02696 | 0.02696 | 0.02696 | 0.0 | 3.61 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.08 Other | | 0.07341 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 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 : 52256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52256 -128.00756 -128.00756 -16.775183 14.795693 -20.867315 -44.253926 -128.00756 0 52300 -128.00761 -128.00761 -0.27271912 -0.36104679 -0.050212892 -0.40689767 -128.00761 0 52400 -128.00761 -128.00761 0.30958679 0.42518208 0.41155011 0.092028168 -128.00761 0 52500 -128.00761 -128.00761 0.021982703 0.27567932 -0.12018248 -0.089548739 -128.00761 0 52600 -128.00761 -128.00761 0.083488427 0.089540758 0.031139545 0.12978498 -128.00761 0 52700 -128.00761 -128.00761 0.000215079 -0.0001080395 -0.00026613187 0.0010194084 -128.00761 0 52800 -128.00761 -128.00761 8.3351243e-05 0.00032409363 -0.00082185792 0.00074781802 -128.00761 0 52857 -128.00761 -128.00761 -4.5740487e-05 -6.1112375e-05 -5.0486201e-05 -2.5622886e-05 -128.00761 0 Loop time of 0.876507 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.007560773 -128.007612302 -128.007612302 Force two-norm initial, final = 0.107413 2.26971e-07 Force max component initial, final = 0.0909325 1.25566e-07 Final line search alpha, max atom move = 1 1.25566e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72994 | 0.72994 | 0.72994 | 0.0 | 83.28 Neigh | 0.027428 | 0.027428 | 0.027428 | 0.0 | 3.13 Comm | 0.031663 | 0.031663 | 0.031663 | 0.0 | 3.61 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.07 Other | | 0.08674 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52048 ave 52048 max 52048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52048 Ave neighs/atom = 448.69 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 : 52857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52857 -128.01456 -128.01456 -17.033448 15.431893 -21.603396 -44.928842 -128.01456 0 52900 -128.01461 -128.01461 0.64127089 -1.7111738 2.1550926 1.4798939 -128.01461 0 53000 -128.01461 -128.01461 0.11812486 -0.53048588 0.42778902 0.45707143 -128.01461 0 53100 -128.01461 -128.01461 -1.322467 -1.3823477 -1.3368414 -1.2482119 -128.01461 0 53200 -128.01461 -128.01461 0.011884808 0.02807109 0.01429177 -0.0067084358 -128.01461 0 53300 -128.01461 -128.01461 0.0052589551 0.0055179787 0.0042665887 0.005992298 -128.01461 0 53400 -128.01461 -128.01461 3.7282774e-07 -1.2988889e-05 1.5190618e-05 -1.0832451e-06 -128.01461 0 53495 -128.01461 -128.01461 4.7030714e-09 5.0965849e-09 4.6820676e-09 4.3305617e-09 -128.01461 0 Loop time of 0.961235 on 1 procs for 638 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.014560734 -128.014614001 -128.014614001 Force two-norm initial, final = 0.109639 2.15952e-11 Force max component initial, final = 0.092316 1.04714e-11 Final line search alpha, max atom move = 1 1.04714e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80005 | 0.80005 | 0.80005 | 0.0 | 83.23 Neigh | 0.026218 | 0.026218 | 0.026218 | 0.0 | 2.73 Comm | 0.034054 | 0.034054 | 0.034054 | 0.0 | 3.54 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.07 Other | | 0.1001 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 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 : 53495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53495 -128.02165 -128.02165 -17.23712 16.075508 -22.326269 -45.460598 -128.02165 0 53500 -128.02169 -128.02169 13.662854 51.607603 6.2192793 -16.83832 -128.02169 0 53600 -128.02171 -128.02171 1.2528077 1.3329937 0.013887552 2.4115418 -128.02171 0 53700 -128.02171 -128.02171 -0.017178059 0.051607272 0.00042924872 -0.1035707 -128.02171 0 53800 -128.02171 -128.02171 -0.00017411259 -0.00010089013 -0.00024004772 -0.00018139991 -128.02171 0 53900 -128.02171 -128.02171 -1.6602995e-05 -1.6618494e-05 -1.6777462e-05 -1.6413031e-05 -128.02171 0 53999 -128.02171 -128.02171 8.4939113e-09 1.2035491e-08 3.8842756e-10 1.3057816e-08 -128.02171 0 Loop time of 0.770504 on 1 procs for 504 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.021653768 -128.02170847 -128.02170847 Force two-norm initial, final = 0.111608 3.95086e-11 Force max component initial, final = 0.0934053 2.68294e-11 Final line search alpha, max atom move = 1 2.68294e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63685 | 0.63685 | 0.63685 | 0.0 | 82.65 Neigh | 0.029406 | 0.029406 | 0.029406 | 0.0 | 3.82 Comm | 0.027724 | 0.027724 | 0.027724 | 0.0 | 3.60 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.07 Other | | 0.07589 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 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 : 53999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53999 -128.02882 -128.02882 -17.381926 16.726059 -23.034107 -45.837732 -128.02882 0 54000 -128.02882 -128.02882 8.6641182 18.489441 4.2599399 3.2429732 -128.02882 0 54100 -128.02887 -128.02887 -0.26085902 -0.29828428 -0.35704528 -0.1272475 -128.02887 0 54200 -128.02887 -128.02887 -0.0020585853 -0.0045389571 0.0067956329 -0.0084324316 -128.02887 0 54300 -128.02887 -128.02887 -0.00038418492 0.0064083681 0.002944015 -0.010504938 -128.02887 0 54319 -128.02887 -128.02887 0.023007886 0.026196458 0.0072854418 0.035541759 -128.02887 0 Loop time of 0.490332 on 1 procs for 320 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 = -128.028815916 -128.028871708 -128.028871708 Force two-norm initial, final = 0.113299 9.31696e-05 Force max component initial, final = 0.0941768 7.30236e-05 Final line search alpha, max atom move = 1 7.30236e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38746 | 0.38746 | 0.38746 | 0.0 | 79.02 Neigh | 0.026548 | 0.026548 | 0.026548 | 0.0 | 5.41 Comm | 0.01833 | 0.01833 | 0.01833 | 0.0 | 3.74 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.07 Other | | 0.05757 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 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 : 54319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54319 -128.03603 -128.03603 -21.482892 15.233833 -23.943493 -55.739014 -128.03603 0 54400 -128.03609 -128.03609 0.57604858 0.54196216 0.78760083 0.39858277 -128.03609 0 54500 -128.03609 -128.03609 0.084589955 -0.23195499 0.0098133079 0.47591155 -128.03609 0 54600 -128.03609 -128.03609 0.033298159 0.049544709 0.024451074 0.025898694 -128.03609 0 54700 -128.03609 -128.03609 0.00023362584 -0.000814228 0.00031456276 0.0012005428 -128.03609 0 54800 -128.03609 -128.03609 7.2399016e-05 0.00019374973 0.0001891975 -0.00016575018 -128.03609 0 54900 -128.03609 -128.03609 1.6184366e-05 1.3384861e-05 1.1571475e-05 2.3596762e-05 -128.03609 0 54978 -128.03609 -128.03609 3.9787794e-07 3.2877262e-07 5.116564e-07 3.5320481e-07 -128.03609 0 Loop time of 0.97631 on 1 procs for 659 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 = -128.036029962 -128.036093011 -128.036093011 Force two-norm initial, final = 0.130697 1.47675e-09 Force max component initial, final = 0.114515 1.05116e-09 Final line search alpha, max atom move = 1 1.05116e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81303 | 0.81303 | 0.81303 | 0.0 | 83.28 Neigh | 0.0327 | 0.0327 | 0.0327 | 0.0 | 3.35 Comm | 0.035049 | 0.035049 | 0.035049 | 0.0 | 3.59 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.07 Other | | 0.09474 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 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 : 54978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54978 -128.04328 -128.04328 -17.506023 18.067273 -24.418509 -46.166834 -128.04328 0 55000 -128.04333 -128.04333 0.3192689 -1.0081965 1.9824849 -0.01648167 -128.04333 0 55100 -128.04334 -128.04334 0.060334723 -0.36001535 0.45692342 0.084096101 -128.04334 0 55200 -128.04334 -128.04334 0.082454837 0.016741515 -0.024862374 0.25548537 -128.04334 0 55300 -128.04334 -128.04334 0.0076260601 -0.0005206331 0.012193104 0.011205709 -128.04334 0 55309 -128.04334 -128.04334 0.0050839214 0.0040966085 0.0058244435 0.0053307123 -128.04334 0 Loop time of 0.745661 on 1 procs for 331 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 = -128.043279427 -128.04333629 -128.04333629 Force two-norm initial, final = 0.115957 2.48626e-05 Force max component initial, final = 0.0948453 1.19655e-05 Final line search alpha, max atom move = 1 1.19655e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59682 | 0.59682 | 0.59682 | 0.0 | 80.04 Neigh | 0.04589 | 0.04589 | 0.04589 | 0.0 | 6.15 Comm | 0.048747 | 0.048747 | 0.048747 | 0.0 | 6.54 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.05 Other | | 0.0537 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 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 : 55309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55309 -128.05051 -128.05051 -17.44067 18.741023 -25.061579 -46.001453 -128.05051 0 55400 -128.05056 -128.05056 0.38642845 -0.36092456 -0.42344194 1.9436519 -128.05056 0 55500 -128.05056 -128.05056 -0.37292805 -0.29488919 -0.28759985 -0.5362951 -128.05056 0 55600 -128.05056 -128.05056 -0.0088642987 -0.031547654 0.029993325 -0.025038568 -128.05056 0 55700 -128.05056 -128.05056 3.4819936e-05 -1.6973e-05 0.00029998423 -0.00017855142 -128.05056 0 55800 -128.05056 -128.05056 1.618699e-07 1.3429668e-07 1.3538832e-07 2.1592469e-07 -128.05056 0 55880 -128.05056 -128.05056 2.5758171e-08 5.1001727e-08 -2.3261651e-08 4.9534437e-08 -128.05056 0 Loop time of 1.03743 on 1 procs for 571 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 = -128.050507073 -128.050563714 -128.050563714 Force two-norm initial, final = 0.116693 1.53933e-10 Force max component initial, final = 0.0945021 1.04768e-10 Final line search alpha, max atom move = 1 1.04768e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87285 | 0.87285 | 0.87285 | 0.0 | 84.14 Neigh | 0.028475 | 0.028475 | 0.028475 | 0.0 | 2.74 Comm | 0.034648 | 0.034648 | 0.034648 | 0.0 | 3.34 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.1007 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52129 ave 52129 max 52129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52129 Ave neighs/atom = 449.388 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55880 -128.05769 -128.05769 -17.306697 19.41093 -25.690406 -45.640616 -128.05769 0 55900 -128.05774 -128.05774 0.28768549 2.4311715 -3.9190522 2.3509372 -128.05774 0 56000 -128.05774 -128.05774 0.034510288 -0.74527715 -0.54220611 1.3910141 -128.05774 0 56100 -128.05774 -128.05774 -0.46171368 -0.57066262 -0.17679922 -0.6376792 -128.05774 0 56200 -128.05774 -128.05774 0.23384539 0.090779855 0.74475151 -0.13399518 -128.05774 0 56300 -128.05774 -128.05774 0.011552627 0.0059109179 -0.0096769124 0.038423874 -128.05774 0 56400 -128.05774 -128.05774 0.0012297597 0.00077799155 0.0021219235 0.00078936387 -128.05774 0 56500 -128.05774 -128.05774 -1.1230518e-06 9.8188133e-06 -4.4375053e-07 -1.2744218e-05 -128.05774 0 56600 -128.05774 -128.05774 3.4885415e-09 -5.9538592e-09 6.0018999e-10 1.5819294e-08 -128.05774 0 56655 -128.05774 -128.05774 5.5806271e-09 2.3911679e-09 1.2191335e-08 2.1593787e-09 -128.05774 0 Loop time of 1.32781 on 1 procs for 775 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 = -128.057686485 -128.057742505 -128.057742505 Force two-norm initial, final = 0.117098 2.77996e-11 Force max component initial, final = 0.0937575 2.50437e-11 Final line search alpha, max atom move = 1 2.50437e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1345 | 1.1345 | 1.1345 | 0.0 | 85.44 Neigh | 0.01689 | 0.01689 | 0.01689 | 0.0 | 1.27 Comm | 0.044119 | 0.044119 | 0.044119 | 0.0 | 3.32 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.07 Other | | 0.1312 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7633 ave 7633 max 7633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 56655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56655 -128.06478 -128.06478 -17.083928 20.08858 -26.284873 -45.055492 -128.06478 0 56700 -128.06483 -128.06483 0.2324309 0.41750328 -0.50107664 0.78086605 -128.06483 0 56800 -128.06484 -128.06484 -0.11308097 -0.23666918 -0.036927747 -0.06564599 -128.06484 0 56900 -128.06484 -128.06484 -0.019444785 -0.014265718 0.022586495 -0.066655132 -128.06484 0 57000 -128.06484 -128.06484 -0.017475139 0.0011297206 -0.013504067 -0.040051072 -128.06484 0 57100 -128.06484 -128.06484 -3.995705e-06 -4.733901e-06 -4.1809947e-06 -3.0722194e-06 -128.06484 0 57140 -128.06484 -128.06484 2.0052027e-06 2.4330773e-05 2.3345415e-05 -4.1660579e-05 -128.06484 0 Loop time of 0.796753 on 1 procs for 485 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 = -128.064782697 -128.064837534 -128.064837534 Force two-norm initial, final = 0.117123 1.10449e-07 Force max component initial, final = 0.0925522 8.55792e-08 Final line search alpha, max atom move = 1 8.55792e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65881 | 0.65881 | 0.65881 | 0.0 | 82.69 Neigh | 0.029223 | 0.029223 | 0.029223 | 0.0 | 3.67 Comm | 0.02778 | 0.02778 | 0.02778 | 0.0 | 3.49 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.07 Other | | 0.08028 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 57140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57140 -128.07176 -128.07176 -16.772053 20.768448 -26.847237 -44.23737 -128.07176 0 57200 -128.07181 -128.07181 -5.4128464 -7.7165151 -3.8935681 -4.6284559 -128.07181 0 57300 -128.07181 -128.07181 -0.042066515 -0.052175474 -0.025355136 -0.048668937 -128.07181 0 57400 -128.07181 -128.07181 -0.010888605 -0.014199198 -0.0048195948 -0.013647021 -128.07181 0 57457 -128.07181 -128.07181 -0.00036293405 -0.014425569 0.032644431 -0.019307663 -128.07181 0 Loop time of 0.523938 on 1 procs for 317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.071758172 -128.071811296 -128.071811296 Force two-norm initial, final = 0.116764 8.43285e-05 Force max component initial, final = 0.0908684 6.70546e-05 Final line search alpha, max atom move = 1 6.70546e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41478 | 0.41478 | 0.41478 | 0.0 | 79.17 Neigh | 0.038598 | 0.038598 | 0.038598 | 0.0 | 7.37 Comm | 0.019145 | 0.019145 | 0.019145 | 0.0 | 3.65 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.07 Other | | 0.05096 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 57457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57457 -128.07857 -128.07857 -16.366103 21.434312 -27.341196 -43.191423 -128.07857 0 57500 -128.07862 -128.07862 -3.7556107 -0.97176274 -10.310132 0.015062137 -128.07862 0 57600 -128.07862 -128.07862 0.03767676 0.22331373 -0.1812151 0.070931651 -128.07862 0 57700 -128.07862 -128.07862 -0.016308294 -0.0077226986 -0.034639354 -0.0065628312 -128.07862 0 57800 -128.07862 -128.07862 -0.0010545877 -0.001776246 -0.00068842878 -0.00069908823 -128.07862 0 57900 -128.07862 -128.07862 2.38261e-06 6.669104e-06 6.3895021e-06 -5.910776e-06 -128.07862 0 58000 -128.07862 -128.07862 3.4399573e-08 3.2483655e-08 2.7811364e-08 4.29037e-08 -128.07862 0 58047 -128.07862 -128.07862 -1.0615453e-08 -1.9891615e-08 -3.4081443e-09 -8.5465992e-09 -128.07862 0 Loop time of 1.08426 on 1 procs for 590 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 = -128.078573007 -128.078623916 -128.078623916 Force two-norm initial, final = 0.115997 5.17025e-11 Force max component initial, final = 0.0887169 4.08554e-11 Final line search alpha, max atom move = 1 4.08554e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90304 | 0.90304 | 0.90304 | 0.0 | 83.29 Neigh | 0.035762 | 0.035762 | 0.035762 | 0.0 | 3.30 Comm | 0.042036 | 0.042036 | 0.042036 | 0.0 | 3.88 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.06 Other | | 0.1026 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 58047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58047 -128.08519 -128.08519 -15.86006 22.127999 -27.861351 -41.846828 -128.08519 0 58100 -128.08523 -128.08523 -0.26961756 -2.0427687 -0.23594638 1.4698624 -128.08523 0 58200 -128.08523 -128.08523 0.29684909 0.65139282 0.95610748 -0.71695302 -128.08523 0 58300 -128.08523 -128.08523 0.081789906 -0.035014999 0.067983458 0.21240126 -128.08523 0 58400 -128.08523 -128.08523 -0.025663594 0.18716113 -0.85331098 0.58915906 -128.08523 0 58500 -128.08523 -128.08523 0.00017152832 0.00025591795 0.00010321943 0.0001554476 -128.08523 0 58600 -128.08523 -128.08523 -5.6969199e-06 -1.9105955e-05 -2.2709432e-05 2.4724628e-05 -128.08523 0 58608 -128.08523 -128.08523 1.6496956e-05 1.822017e-05 1.3834477e-05 1.7436222e-05 -128.08523 0 Loop time of 0.948544 on 1 procs for 561 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 = -128.085185107 -128.085233203 -128.085233203 Force two-norm initial, final = 0.114856 5.97375e-08 Force max component initial, final = 0.0859522 3.74211e-08 Final line search alpha, max atom move = 1 3.74211e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76673 | 0.76673 | 0.76673 | 0.0 | 80.83 Neigh | 0.05619 | 0.05619 | 0.05619 | 0.0 | 5.92 Comm | 0.029574 | 0.029574 | 0.029574 | 0.0 | 3.12 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.07 Other | | 0.09527 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 58608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58608 -128.09156 -128.09156 -16.263739 20.426386 -28.816385 -40.401217 -128.09156 0 58700 -128.0916 -128.0916 -0.05173407 1.2753315 0.72681248 -2.1573462 -128.0916 0 58800 -128.0916 -128.0916 -0.0079758708 0.0096020762 -0.0012608678 -0.032268821 -128.0916 0 58900 -128.0916 -128.0916 -0.0435994 -0.049322732 -0.03358015 -0.047895317 -128.0916 0 58944 -128.0916 -128.0916 -0.0018634558 -0.0010149223 -0.0016767563 -0.002898689 -128.0916 0 Loop time of 0.833851 on 1 procs for 336 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 = -128.091555159 -128.091600148 -128.091600148 Force two-norm initial, final = 0.112169 8.99043e-06 Force max component initial, final = 0.0829803 5.95367e-06 Final line search alpha, max atom move = 1 5.95367e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69128 | 0.69128 | 0.69128 | 0.0 | 82.90 Neigh | 0.021574 | 0.021574 | 0.021574 | 0.0 | 2.59 Comm | 0.055582 | 0.055582 | 0.055582 | 0.0 | 6.67 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.05 Other | | 0.06496 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 58944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58944 -128.09764 -128.09764 -14.541205 23.455455 -28.711149 -38.367921 -128.09764 0 59000 -128.09768 -128.09768 1.199263 3.0981221 -3.9796494 4.4793165 -128.09768 0 59100 -128.09768 -128.09768 0.069352291 -0.031762544 0.13645385 0.10336557 -128.09768 0 59200 -128.09768 -128.09768 0.012938966 0.054256235 -0.0010495983 -0.014389739 -128.09768 0 59300 -128.09768 -128.09768 0.00012315508 0.00012134689 0.00010637815 0.00014174021 -128.09768 0 59400 -128.09768 -128.09768 1.0176477e-07 1.9846206e-10 2.1118847e-07 9.3907366e-08 -128.09768 0 59488 -128.09768 -128.09768 -8.1586648e-10 -3.8364744e-10 6.8360292e-10 -2.7475549e-09 -128.09768 0 Loop time of 1.09411 on 1 procs for 544 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 = -128.097635281 -128.097676339 -128.097676339 Force two-norm initial, final = 0.11135 6.80934e-12 Force max component initial, final = 0.0788015 5.64308e-12 Final line search alpha, max atom move = 1 5.64308e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88118 | 0.88118 | 0.88118 | 0.0 | 80.54 Neigh | 0.057667 | 0.057667 | 0.057667 | 0.0 | 5.27 Comm | 0.034306 | 0.034306 | 0.034306 | 0.0 | 3.14 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.06 Other | | 0.1201 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 59488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59488 -128.10337 -128.10337 -13.7067 24.116757 -29.055009 -36.181849 -128.10337 0 59500 -128.1034 -128.1034 0.75372544 0.49200105 0.26468914 1.5044861 -128.1034 0 59600 -128.10341 -128.10341 -0.66307791 -0.7937178 -0.68951518 -0.50600074 -128.10341 0 59700 -128.10341 -128.10341 0.12189042 0.12648964 0.1513445 0.087837128 -128.10341 0 59800 -128.10341 -128.10341 -0.06095616 -0.0041097545 -0.025585935 -0.15317279 -128.10341 0 59900 -128.10341 -128.10341 -0.0067412807 -0.011773768 0.0043068641 -0.012756938 -128.10341 0 60000 -128.10341 -128.10341 -0.00088770305 0.0019193626 -0.0013981328 -0.003184339 -128.10341 0 60092 -128.10341 -128.10341 -0.00023524124 -0.00075329069 -4.1262281e-05 8.8829249e-05 -128.10341 0 Loop time of 1.12468 on 1 procs for 604 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 = -128.103373034 -128.10340994 -128.10340994 Force two-norm initial, final = 0.109017 1.59155e-06 Force max component initial, final = 0.0743095 1.54699e-06 Final line search alpha, max atom move = 1 1.54699e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94266 | 0.94266 | 0.94266 | 0.0 | 83.82 Neigh | 0.019306 | 0.019306 | 0.019306 | 0.0 | 1.72 Comm | 0.037316 | 0.037316 | 0.037316 | 0.0 | 3.32 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.06 Other | | 0.1245 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52097 ave 52097 max 52097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52097 Ave neighs/atom = 449.112 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 : 60092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60092 -128.10872 -128.10872 -12.757345 24.763871 -29.345209 -33.690699 -128.10872 0 60100 -128.10874 -128.10874 -1.8643256 -0.95852201 -2.7641048 -1.87035 -128.10874 0 60200 -128.10875 -128.10875 -0.050065212 0.11417295 -0.036911111 -0.22745748 -128.10875 0 60300 -128.10875 -128.10875 -0.16859119 -0.16936749 -0.20985777 -0.12654829 -128.10875 0 60400 -128.10875 -128.10875 -0.0056871606 0.007098507 -0.0077167737 -0.016443215 -128.10875 0 60500 -128.10875 -128.10875 -0.019609603 -0.022581396 -0.017497174 -0.01875024 -128.10875 0 60600 -128.10875 -128.10875 -8.9750328e-06 -4.4234874e-05 -7.1807312e-05 8.9117088e-05 -128.10875 0 60691 -128.10875 -128.10875 -1.7684182e-09 7.5345264e-09 -1.162434e-10 -1.2723538e-08 -128.10875 0 Loop time of 1.42294 on 1 procs for 599 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 = -128.108718515 -128.108750943 -128.108750943 Force two-norm initial, final = 0.106344 4.39612e-11 Force max component initial, final = 0.0691913 2.61308e-11 Final line search alpha, max atom move = 1 2.61308e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 83.07 Neigh | 0.023386 | 0.023386 | 0.023386 | 0.0 | 1.64 Comm | 0.047443 | 0.047443 | 0.047443 | 0.0 | 3.33 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.05 Other | | 0.1692 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 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 : 60691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60691 -128.11362 -128.11362 -11.687657 25.396299 -29.575945 -30.883326 -128.11362 0 60700 -128.11364 -128.11364 0.75872598 0.49623194 2.1590439 -0.37909786 -128.11364 0 60800 -128.11365 -128.11365 0.5189217 0.43484152 0.94511265 0.17681093 -128.11365 0 60900 -128.11365 -128.11365 -0.0084685046 0.0056638347 -0.015131571 -0.015937777 -128.11365 0 60940 -128.11365 -128.11365 -0.0020398581 -0.003063545 -0.0013616856 -0.0016943436 -128.11365 0 Loop time of 0.601452 on 1 procs for 249 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.11362032 -128.113648054 -128.113648054 Force two-norm initial, final = 0.103378 1.00198e-05 Force max component initial, final = 0.0634241 6.29109e-06 Final line search alpha, max atom move = 1 6.29109e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49708 | 0.49708 | 0.49708 | 0.0 | 82.65 Neigh | 0.027132 | 0.027132 | 0.027132 | 0.0 | 4.51 Comm | 0.016106 | 0.016106 | 0.016106 | 0.0 | 2.68 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.05 Other | | 0.06074 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 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 : 60940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60940 -128.11803 -128.11803 -10.498332 26.004478 -29.744781 -27.754693 -128.11803 0 61000 -128.11805 -128.11805 0.81579959 1.3366675 0.026362244 1.084369 -128.11805 0 61100 -128.11805 -128.11805 0.0046626009 0.009302187 0.002401965 0.0022836507 -128.11805 0 61200 -128.11805 -128.11805 9.0677277e-05 0.006093833 -0.0044486154 -0.0013731858 -128.11805 0 61300 -128.11805 -128.11805 0.012670277 0.013821885 0.014433917 0.0097550287 -128.11805 0 61400 -128.11805 -128.11805 3.9368381e-06 0.00017326313 -0.00013877578 -2.2676835e-05 -128.11805 0 61500 -128.11805 -128.11805 -1.2401965e-08 -2.0629514e-08 1.5542179e-10 -1.6731804e-08 -128.11805 0 61591 -128.11805 -128.11805 6.4995517e-09 6.836817e-09 8.6747593e-09 3.9870789e-09 -128.11805 0 Loop time of 2.02657 on 1 procs for 651 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 = -128.118026141 -128.118049106 -128.118049106 Force two-norm initial, final = 0.100191 2.57251e-11 Force max component initial, final = 0.0610845 1.7815e-11 Final line search alpha, max atom move = 1 1.7815e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6773 | 1.6773 | 1.6773 | 0.0 | 82.77 Neigh | 0.011656 | 0.011656 | 0.011656 | 0.0 | 0.58 Comm | 0.094352 | 0.094352 | 0.094352 | 0.0 | 4.66 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.04 Other | | 0.2422 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 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 : 61591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61591 -128.12188 -128.12188 -9.1820922 26.593929 -29.84416 -24.296046 -128.12188 0 61600 -128.1219 -128.1219 -2.9291573 -6.6963296 -1.5619155 -0.52922675 -128.1219 0 61700 -128.1219 -128.1219 -0.01539339 -0.0080878428 -0.063220069 0.025127743 -128.1219 0 61800 -128.1219 -128.1219 0.00066296575 -0.046583468 -0.010037158 0.058609524 -128.1219 0 61900 -128.1219 -128.1219 -0.016949083 -0.0349229 -0.018282349 0.0023580008 -128.1219 0 62000 -128.1219 -128.1219 -0.0059408007 -0.0068752404 -0.010832217 -0.00011494436 -128.1219 0 62100 -128.1219 -128.1219 -0.0018304315 -0.0019303392 -0.0028489763 -0.00071197915 -128.1219 0 62200 -128.1219 -128.1219 -5.1003523e-06 -2.7360512e-05 -6.4392544e-05 7.6452e-05 -128.1219 0 62300 -128.1219 -128.1219 -8.4032467e-07 -4.5719975e-05 0.00011287456 -6.9675555e-05 -128.1219 0 62400 -128.1219 -128.1219 6.9945327e-08 -1.7023968e-08 7.762648e-08 1.4923347e-07 -128.1219 0 62436 -128.1219 -128.1219 -3.5105973e-09 -1.1267194e-08 -2.8894409e-09 3.6248434e-09 -128.1219 0 Loop time of 1.9516 on 1 procs for 845 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 = -128.121883286 -128.12190154 -128.12190154 Force two-norm initial, final = 0.0968834 2.74722e-11 Force max component initial, final = 0.0612873 2.31366e-11 Final line search alpha, max atom move = 1 2.31366e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.666 | 1.666 | 1.666 | 0.0 | 85.36 Neigh | 0.0087759 | 0.0087759 | 0.0087759 | 0.0 | 0.45 Comm | 0.074422 | 0.074422 | 0.074422 | 0.0 | 3.81 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.05 Other | | 0.2012 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 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 : 62436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62436 -128.12514 -128.12514 -7.7452304 27.150349 -29.874704 -20.511336 -128.12514 0 62500 -128.12515 -128.12515 -0.65673534 0.12857288 -1.2865134 -0.81226554 -128.12515 0 62600 -128.12515 -128.12515 0.045457682 0.13622628 0.15715434 -0.15700757 -128.12515 0 62700 -128.12515 -128.12515 0.026892752 0.042034653 -0.0020848465 0.04072845 -128.12515 0 62800 -128.12515 -128.12515 0.0032012471 0.011311541 -0.012955385 0.011247585 -128.12515 0 62900 -128.12515 -128.12515 3.1955338e-05 0.00023814144 -6.3820253e-05 -7.8455173e-05 -128.12515 0 63000 -128.12515 -128.12515 9.0659313e-07 6.4060392e-06 1.3011721e-05 -1.669798e-05 -128.12515 0 63100 -128.12515 -128.12515 1.0874681e-08 2.2125755e-08 9.0057364e-08 -7.9559077e-08 -128.12515 0 63174 -128.12515 -128.12515 1.4606891e-08 2.7850412e-08 -2.0316754e-08 3.6287013e-08 -128.12515 0 Loop time of 1.08753 on 1 procs for 738 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 = -128.125139153 -128.125152958 -128.125152958 Force two-norm initial, final = 0.0935916 1.02942e-10 Force max component initial, final = 0.0613489 7.45172e-11 Final line search alpha, max atom move = 1 7.45172e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93263 | 0.93263 | 0.93263 | 0.0 | 85.76 Neigh | 0.0089564 | 0.0089564 | 0.0089564 | 0.0 | 0.82 Comm | 0.037071 | 0.037071 | 0.037071 | 0.0 | 3.41 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.07 Other | | 0.1079 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 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 : 63174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63174 -128.12774 -128.12774 -6.1873198 27.671551 -29.832261 -16.401249 -128.12774 0 63200 -128.12775 -128.12775 0.72393263 0.60208936 0.83265504 0.73705348 -128.12775 0 63300 -128.12775 -128.12775 -0.013495394 -0.012553976 -0.025181849 -0.0027503574 -128.12775 0 63400 -128.12775 -128.12775 -0.0054569229 -0.0040108386 -0.01182821 -0.00053171993 -128.12775 0 63500 -128.12775 -128.12775 0.00032337255 9.6998535e-05 9.1633077e-05 0.00078148603 -128.12775 0 63600 -128.12775 -128.12775 -2.8274375e-09 1.9803913e-07 -2.1076589e-07 4.2444477e-09 -128.12775 0 63681 -128.12775 -128.12775 6.1922857e-09 6.3603615e-10 1.5018691e-08 2.9221296e-09 -128.12775 0 Loop time of 0.936073 on 1 procs for 507 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 = -128.127741941 -128.127751754 -128.127751754 Force two-norm initial, final = 0.0904903 3.21611e-11 Force max component initial, final = 0.0612608 3.08419e-11 Final line search alpha, max atom move = 1 3.08419e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8231 | 0.8231 | 0.8231 | 0.0 | 87.93 Neigh | 0.010607 | 0.010607 | 0.010607 | 0.0 | 1.13 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 2.79 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.05 Other | | 0.07556 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 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 : 63681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63681 -128.12964 -128.12964 -4.511461 28.151949 -29.71452 -11.971813 -128.12964 0 63700 -128.12965 -128.12965 -0.13461644 -0.30272653 -0.043063505 -0.058059301 -128.12965 0 63800 -128.12965 -128.12965 -0.0086601354 -0.10452344 -0.00041185457 0.078954887 -128.12965 0 63900 -128.12965 -128.12965 0.0023059187 -0.00093768183 -0.0023034392 0.010158877 -128.12965 0 64000 -128.12965 -128.12965 1.9004094e-05 -1.4767182e-05 -0.00019469274 0.0002664722 -128.12965 0 64100 -128.12965 -128.12965 -1.8688079e-05 -4.0080335e-05 -2.1274522e-05 5.2906215e-06 -128.12965 0 64200 -128.12965 -128.12965 -7.5981932e-09 1.0450677e-08 -1.7853619e-08 -1.5391638e-08 -128.12965 0 64300 -128.12965 -128.12965 1.5305593e-10 1.5559916e-10 -6.632979e-10 9.6686652e-10 -128.12965 0 64302 -128.12965 -128.12965 2.7692916e-09 2.5157358e-09 4.901745e-09 8.9039398e-10 -128.12965 0 Loop time of 0.898076 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.129641295 -128.129647794 -128.129647794 Force two-norm initial, final = 0.0877958 1.17738e-11 Force max component initial, final = 0.0610183 1.0066e-11 Final line search alpha, max atom move = 1 1.0066e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76626 | 0.76626 | 0.76626 | 0.0 | 85.32 Neigh | 0.0095887 | 0.0095887 | 0.0095887 | 0.0 | 1.07 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 3.46 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.07 Other | | 0.0903 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52049 ave 52049 max 52049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52049 Ave neighs/atom = 448.698 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 : 64302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64302 -128.13079 -128.13079 -2.7223782 28.58575 -29.519812 -7.2330724 -128.13079 0 64400 -128.13079 -128.13079 0.20182796 0.41480807 0.057257844 0.13341796 -128.13079 0 64500 -128.13079 -128.13079 -0.084747203 -0.18989903 -0.20765789 0.14331532 -128.13079 0 64600 -128.13079 -128.13079 -0.0096801206 -0.063427409 0.025337138 0.0090499091 -128.13079 0 64700 -128.13079 -128.13079 0.00025634118 -0.0012400712 -7.9985867e-05 0.0020890806 -128.13079 0 64800 -128.13079 -128.13079 7.7650594e-06 -8.836713e-05 6.2273228e-05 4.938908e-05 -128.13079 0 64900 -128.13079 -128.13079 2.9841012e-07 -6.1383442e-07 7.3586402e-07 7.7320077e-07 -128.13079 0 64916 -128.13079 -128.13079 1.2901179e-05 5.9939248e-06 -8.5120439e-06 4.1221656e-05 -128.13079 0 Loop time of 0.886228 on 1 procs for 614 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.130789062 -128.130793155 -128.130793155 Force two-norm initial, final = 0.0857607 8.75418e-08 Force max component initial, final = 0.0606179 8.46474e-08 Final line search alpha, max atom move = 1 8.46474e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75735 | 0.75735 | 0.75735 | 0.0 | 85.46 Neigh | 0.007055 | 0.007055 | 0.007055 | 0.0 | 0.80 Comm | 0.030946 | 0.030946 | 0.030946 | 0.0 | 3.49 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.07 Other | | 0.09009 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 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 : 64916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64916 -128.13114 -128.13114 -0.82649127 28.967051 -29.247218 -2.1993059 -128.13114 0 65000 -128.13114 -128.13114 -0.025819384 -0.11264027 0.028331826 0.0068502879 -128.13114 0 65100 -128.13114 -128.13114 -0.0021834424 -0.0060853477 -0.00030815164 -0.00015682795 -128.13114 0 65200 -128.13114 -128.13114 -0.0024253036 -0.0018406741 0.0014921055 -0.006927342 -128.13114 0 65229 -128.13114 -128.13114 0.00035076744 -0.00028077889 0.00021782325 0.001115258 -128.13114 0 Loop time of 0.433524 on 1 procs for 313 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.131140059 -128.131142892 -128.131142892 Force two-norm initial, final = 0.084657 3.32833e-06 Force max component initial, final = 0.0600578 2.29013e-06 Final line search alpha, max atom move = 1 2.29013e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37499 | 0.37499 | 0.37499 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014829 | 0.014829 | 0.014829 | 0.0 | 3.42 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.07 Other | | 0.04332 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65229 -128.13073 -128.13073 0.98712305 -28.960723 29.299597 2.622495 -128.13073 0 65300 -128.13073 -128.13073 -0.0028910047 -0.002315685 -0.0042939642 -0.0020633649 -128.13073 0 65365 -128.13073 -128.13073 4.4739939e-06 5.5287511e-06 2.7982237e-05 -2.0089006e-05 -128.13073 0 Loop time of 0.190601 on 1 procs for 136 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 = -128.13072946 -128.130732346 -128.130732346 Force two-norm initial, final = 0.0847781 4.24954e-07 Force max component initial, final = 0.0601653 7.96086e-08 Final line search alpha, max atom move = 1 7.96086e-08 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16443 | 0.16443 | 0.16443 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006525 | 0.006525 | 0.006525 | 0.0 | 3.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.07 Other | | 0.0195 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65365 -128.12953 -128.12953 2.8803814 -28.6227 29.6182 7.6456448 -128.12953 0 65400 -128.12953 -128.12953 0.20055331 -0.45260151 0.66270126 0.39156017 -128.12953 0 65500 -128.12953 -128.12953 -0.16210523 -0.36575314 0.11635967 -0.23692221 -128.12953 0 65600 -128.12953 -128.12953 0.048500616 -0.038788573 0.12920789 0.055082526 -128.12953 0 65700 -128.12953 -128.12953 -0.015240475 -0.038689385 0.0008274002 -0.0078594406 -128.12953 0 65800 -128.12953 -128.12953 -1.4079818e-05 -1.5749047e-05 -9.6562013e-06 -1.6834206e-05 -128.12953 0 65884 -128.12953 -128.12953 -2.8734379e-08 -6.897603e-08 -2.8739536e-10 -1.6939712e-08 -128.12953 0 Loop time of 0.727939 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.129525787 -128.129530037 -128.129530037 Force two-norm initial, final = 0.0861152 1.86376e-10 Force max component initial, final = 0.0608196 1.41646e-10 Final line search alpha, max atom move = 1 1.41646e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62543 | 0.62543 | 0.62543 | 0.0 | 85.92 Neigh | 0.0035532 | 0.0035532 | 0.0035532 | 0.0 | 0.49 Comm | 0.025146 | 0.025146 | 0.025146 | 0.0 | 3.45 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.08 Other | | 0.07311 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52036 ave 52036 max 52036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52036 Ave neighs/atom = 448.586 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65884 -128.12757 -128.12757 4.671706 -28.228384 29.856839 12.386664 -128.12757 0 65900 -128.12758 -128.12758 1.0663132 0.64710962 0.93003969 1.6217903 -128.12758 0 66000 -128.12758 -128.12758 -0.13222961 -0.45973149 -0.07368219 0.13672486 -128.12758 0 66100 -128.12758 -128.12758 -0.095134759 -0.099316888 -0.23231346 0.046226075 -128.12758 0 66200 -128.12758 -128.12758 -0.066412512 -0.11863012 0.043019417 -0.12362684 -128.12758 0 66300 -128.12758 -128.12758 0.00054819773 0.010776586 -0.0023039757 -0.0068280166 -128.12758 0 66400 -128.12758 -128.12758 6.0832332e-06 5.2226071e-05 -5.2047278e-06 -2.8771644e-05 -128.12758 0 66500 -128.12758 -128.12758 1.4383969e-06 2.3309269e-06 1.0914095e-06 8.9285415e-07 -128.12758 0 66600 -128.12758 -128.12758 -1.2902004e-07 -1.87104e-07 -1.1834358e-07 -8.1612551e-08 -128.12758 0 66668 -128.12758 -128.12758 3.8912609e-09 3.0553939e-09 1.0386304e-08 -1.7679152e-09 -128.12758 0 Loop time of 1.12163 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.127574403 -128.12758115 -128.12758115 Force two-norm initial, final = 0.0883589 2.34734e-11 Force max component initial, final = 0.06131 2.13272e-11 Final line search alpha, max atom move = 1 2.13272e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96274 | 0.96274 | 0.96274 | 0.0 | 85.83 Neigh | 0.0052874 | 0.0052874 | 0.0052874 | 0.0 | 0.47 Comm | 0.038938 | 0.038938 | 0.038938 | 0.0 | 3.47 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.07 Other | | 0.1137 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52020 ave 52020 max 52020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52020 Ave neighs/atom = 448.448 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 : 66668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66668 -128.12492 -128.12492 6.3534237 -27.783205 30.015761 16.827716 -128.12492 0 66700 -128.12493 -128.12493 -0.33357489 -0.5909389 -0.43039332 0.020607564 -128.12493 0 66800 -128.12493 -128.12493 0.054774143 0.097107126 -0.0027229189 0.069938221 -128.12493 0 66900 -128.12493 -128.12493 0.0033539284 0.0033154518 0.003501026 0.0032453074 -128.12493 0 67000 -128.12493 -128.12493 1.5643819e-06 1.1922471e-05 4.3981153e-05 -5.1210479e-05 -128.12493 0 67060 -128.12493 -128.12493 -5.0301519e-09 -1.5817286e-08 4.7735725e-09 -4.0467425e-09 -128.12493 0 Loop time of 0.556006 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.124923642 -128.124933783 -128.124933783 Force two-norm initial, final = 0.0912382 4.36398e-10 Force max component initial, final = 0.0616369 7.66043e-11 Final line search alpha, max atom move = 1 7.66043e-11 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47629 | 0.47629 | 0.47629 | 0.0 | 85.66 Neigh | 0.0035918 | 0.0035918 | 0.0035918 | 0.0 | 0.65 Comm | 0.019308 | 0.019308 | 0.019308 | 0.0 | 3.47 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.17 Other | | 0.05579 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52012 ave 52012 max 52012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52012 Ave neighs/atom = 448.379 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 : 67060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67060 -128.12162 -128.12162 7.9199158 -27.292878 30.096141 20.956484 -128.12162 0 67100 -128.12164 -128.12164 0.048500634 -0.21892961 0.34395483 0.020476686 -128.12164 0 67200 -128.12164 -128.12164 0.0051375242 0.00020683163 0.013085627 0.0021201143 -128.12164 0 67300 -128.12164 -128.12164 0.00013639831 -0.00016885686 0.00044239548 0.0001356563 -128.12164 0 67400 -128.12164 -128.12164 4.0063893e-06 -1.6397189e-06 5.6934422e-06 7.9654444e-06 -128.12164 0 67439 -128.12164 -128.12164 5.5048425e-09 2.6311107e-07 3.1533829e-07 -5.6193483e-07 -128.12164 0 Loop time of 0.546001 on 1 procs for 379 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 = -128.121623984 -128.121638185 -128.121638185 Force two-norm initial, final = 0.0945033 3.51019e-09 Force max component initial, final = 0.0618027 1.15393e-09 Final line search alpha, max atom move = 0.5 5.76966e-10 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46256 | 0.46256 | 0.46256 | 0.0 | 84.72 Neigh | 0.0093169 | 0.0093169 | 0.0093169 | 0.0 | 1.71 Comm | 0.019037 | 0.019037 | 0.019037 | 0.0 | 3.49 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.07 Other | | 0.05457 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52012 ave 52012 max 52012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52012 Ave neighs/atom = 448.379 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 : 67439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67439 -128.11773 -128.11773 9.3672341 -26.762995 30.099924 24.764773 -128.11773 0 67500 -128.11775 -128.11775 -0.65677518 -0.75827246 -1.0605946 -0.15145851 -128.11775 0 67600 -128.11775 -128.11775 0.00026474497 0.0012510171 -0.0055523114 0.0050955292 -128.11775 0 67630 -128.11775 -128.11775 2.1085214e-05 -6.9014275e-05 -3.424638e-05 0.0001665163 -128.11775 0 Loop time of 0.288305 on 1 procs for 191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.117727315 -128.117746026 -128.117746026 Force two-norm initial, final = 0.0979401 4.49643e-07 Force max component initial, final = 0.0618115 3.41946e-07 Final line search alpha, max atom move = 1 3.41946e-07 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23475 | 0.23475 | 0.23475 | 0.0 | 81.42 Neigh | 0.015066 | 0.015066 | 0.015066 | 0.0 | 5.23 Comm | 0.010389 | 0.010389 | 0.010389 | 0.0 | 3.60 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.07 Other | | 0.02786 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52012 ave 52012 max 52012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52012 Ave neighs/atom = 448.379 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67630 -128.11329 -128.11329 10.693022 -26.199013 30.029657 28.248421 -128.11329 0 67700 -128.11331 -128.11331 -1.9918684 -0.17077084 -3.0781684 -2.7266658 -128.11331 0 67800 -128.11331 -128.11331 -0.02617356 -0.048480611 -0.0040794875 -0.025960581 -128.11331 0 67900 -128.11331 -128.11331 -0.006038836 -0.0059124003 -0.0027166657 -0.0094874422 -128.11331 0 68000 -128.11331 -128.11331 -3.9364062e-05 -2.9819877e-05 -4.6448771e-05 -4.1823538e-05 -128.11331 0 68100 -128.11331 -128.11331 -1.1195649e-05 -5.4151472e-06 -6.5857848e-06 -2.1586014e-05 -128.11331 0 68200 -128.11331 -128.11331 -3.5648824e-06 -5.269245e-06 -4.7999113e-06 -6.2549099e-07 -128.11331 0 68300 -128.11331 -128.11331 2.2325137e-07 -1.4413228e-06 -1.3949971e-06 3.506074e-06 -128.11331 0 68400 -128.11331 -128.11331 1.3690245e-08 1.8355215e-08 1.0924377e-08 1.1791143e-08 -128.11331 0 68432 -128.11331 -128.11331 8.922544e-09 -1.3151945e-08 -2.5809213e-08 6.572879e-08 -128.11331 0 Loop time of 1.4108 on 1 procs for 802 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 = -128.113286244 -128.11330971 -128.11330971 Force two-norm initial, final = 0.101376 1.48541e-10 Force max component initial, final = 0.0616683 1.34978e-10 Final line search alpha, max atom move = 1 1.34978e-10 Iterations, force evaluations = 802 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2266 | 1.2266 | 1.2266 | 0.0 | 86.95 Neigh | 0.010312 | 0.010312 | 0.010312 | 0.0 | 0.73 Comm | 0.03996 | 0.03996 | 0.03996 | 0.0 | 2.83 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.06 Other | | 0.1329 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52012 ave 52012 max 52012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52012 Ave neighs/atom = 448.379 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 : 68432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68432 -128.10835 -128.10835 11.896286 -25.605839 29.88856 31.406136 -128.10835 0 68500 -128.10838 -128.10838 -2.3850868 -3.649422 -2.3257519 -1.1800865 -128.10838 0 68600 -128.10838 -128.10838 -0.0056911615 -0.0018768206 -0.0086382346 -0.0065584293 -128.10838 0 68700 -128.10838 -128.10838 -1.5930733e-06 -7.8917913e-06 1.5249791e-06 1.5875923e-06 -128.10838 0 68773 -128.10838 -128.10838 4.4241384e-09 6.4456287e-09 3.7177889e-09 3.1089977e-09 -128.10838 0 Loop time of 0.490722 on 1 procs for 341 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.108353473 -128.10838176 -128.10838176 Force two-norm initial, final = 0.104675 1.99434e-11 Force max component initial, final = 0.0644964 1.32378e-11 Final line search alpha, max atom move = 1 1.32378e-11 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41372 | 0.41372 | 0.41372 | 0.0 | 84.31 Neigh | 0.011046 | 0.011046 | 0.011046 | 0.0 | 2.25 Comm | 0.017257 | 0.017257 | 0.017257 | 0.0 | 3.52 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.07 Other | | 0.04828 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52012 ave 52012 max 52012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52012 Ave neighs/atom = 448.379 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 : 68773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68773 -128.10298 -128.10298 12.977456 -24.988459 29.680057 34.240771 -128.10298 0 68800 -128.10301 -128.10301 6.672119 4.4623682 6.186908 9.3670807 -128.10301 0 68900 -128.10301 -128.10301 -0.14176324 0.15035506 -1.3240539 0.7484091 -128.10301 0 69000 -128.10301 -128.10301 0.13835818 0.64700371 -0.036005631 -0.19592353 -128.10301 0 69100 -128.10301 -128.10301 0.081319123 -0.20493626 0.18411673 0.2647769 -128.10301 0 69200 -128.10301 -128.10301 -1.0404407e-05 3.6099983e-05 -4.5262241e-05 -2.2050963e-05 -128.10301 0 69300 -128.10301 -128.10301 -1.5860416e-09 -3.3774468e-09 -4.4207973e-08 4.2827295e-08 -128.10301 0 69326 -128.10301 -128.10301 -1.6501472e-11 -1.4354664e-10 -1.8093092e-10 2.7497314e-10 -128.10301 0 Loop time of 0.779462 on 1 procs for 553 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.102981253 -128.10301427 -128.10301427 Force two-norm initial, final = 0.107737 1.70039e-12 Force max component initial, final = 0.0703193 5.647e-13 Final line search alpha, max atom move = 1 5.647e-13 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66488 | 0.66488 | 0.66488 | 0.0 | 85.30 Neigh | 0.0092053 | 0.0092053 | 0.0092053 | 0.0 | 1.18 Comm | 0.027118 | 0.027118 | 0.027118 | 0.0 | 3.48 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.07 Other | | 0.07757 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 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 : 69326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69326 -128.09722 -128.09722 13.938024 -24.351223 29.408034 36.757261 -128.09722 0 69400 -128.09726 -128.09726 -0.25513426 -0.32702948 -0.17117527 -0.26719804 -128.09726 0 69500 -128.09726 -128.09726 0.020607911 0.012214037 0.080735565 -0.031125869 -128.09726 0 69600 -128.09726 -128.09726 -0.00012619686 -8.2814998e-05 -6.7870257e-05 -0.00022790531 -128.09726 0 69700 -128.09726 -128.09726 -4.6111408e-08 1.9965259e-06 1.2261823e-06 -3.3610424e-06 -128.09726 0 69798 -128.09726 -128.09726 6.1335009e-08 4.9976545e-08 4.7562607e-08 8.6465876e-08 -128.09726 0 Loop time of 0.681137 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 = -128.097220899 -128.097258422 -128.097258422 Force two-norm initial, final = 0.110491 2.70144e-10 Force max component initial, final = 0.0754893 1.77576e-10 Final line search alpha, max atom move = 1 1.77576e-10 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57713 | 0.57713 | 0.57713 | 0.0 | 84.73 Neigh | 0.011882 | 0.011882 | 0.011882 | 0.0 | 1.74 Comm | 0.023664 | 0.023664 | 0.023664 | 0.0 | 3.47 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.08 Other | | 0.06785 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 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 : 69798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69798 -128.09112 -128.09112 14.780479 -23.698163 29.076555 38.963045 -128.09112 0 69800 -128.09113 -128.09113 -1.0294375 3.7660073 -0.54933003 -6.3049898 -128.09113 0 69900 -128.09116 -128.09116 -0.12196021 -0.023055342 -0.21747834 -0.12534695 -128.09116 0 70000 -128.09116 -128.09116 -0.052770262 -0.055315925 -0.032838783 -0.070156077 -128.09116 0 70100 -128.09116 -128.09116 -0.029777404 -0.03324844 -0.0057659966 -0.050317775 -128.09116 0 70200 -128.09116 -128.09116 -0.0012446173 -0.00090608032 -0.0014882801 -0.0013394913 -128.09116 0 70300 -128.09116 -128.09116 2.8137745e-05 4.3102338e-05 5.1149076e-05 -9.8381793e-06 -128.09116 0 70400 -128.09116 -128.09116 -2.9077471e-08 2.0360569e-07 -3.9022912e-07 9.9391012e-08 -128.09116 0 70478 -128.09116 -128.09116 -5.9962361e-10 3.0251679e-09 -3.8278129e-09 -9.962258e-10 -128.09116 0 Loop time of 0.988596 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.091122393 -128.091164091 -128.091164091 Force two-norm initial, final = 0.112886 1.1754e-11 Force max component initial, final = 0.0800216 7.86148e-12 Final line search alpha, max atom move = 1 7.86148e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83625 | 0.83625 | 0.83625 | 0.0 | 84.59 Neigh | 0.017229 | 0.017229 | 0.017229 | 0.0 | 1.74 Comm | 0.034793 | 0.034793 | 0.034793 | 0.0 | 3.52 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.07 Other | | 0.09941 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 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 : 70478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70478 -128.08474 -128.08474 16.513178 -20.674229 29.194799 41.018964 -128.08474 0 70500 -128.08478 -128.08478 -1.3732114 1.6188455 -2.4548012 -3.2836784 -128.08478 0 70600 -128.08478 -128.08478 0.10629853 0.3073214 0.2842947 -0.27272052 -128.08478 0 70700 -128.08478 -128.08478 0.10138182 0.29964958 0.101398 -0.09690213 -128.08478 0 70800 -128.08478 -128.08478 0.1154133 0.088877402 0.017378769 0.23998373 -128.08478 0 70900 -128.08478 -128.08478 0.12120952 0.20137579 0.12090633 0.041346435 -128.08478 0 71000 -128.08478 -128.08478 0.007932496 0.0044273817 0.013146039 0.0062240675 -128.08478 0 71100 -128.08478 -128.08478 0.020105146 0.016066657 0.035849676 0.0083991041 -128.08478 0 71200 -128.08478 -128.08478 -8.6616962e-05 -0.0008073692 0.0010323059 -0.00048478759 -128.08478 0 71300 -128.08478 -128.08478 -3.4007285e-07 -3.1900423e-07 -2.9932287e-07 -4.0189145e-07 -128.08478 0 71386 -128.08478 -128.08478 2.7536017e-09 3.6673407e-09 1.526681e-09 3.0667835e-09 -128.08478 0 Loop time of 1.28008 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 = -128.084737965 -128.084783602 -128.084783602 Force two-norm initial, final = 0.11377 1.40562e-11 Force max component initial, final = 0.0842465 7.53265e-12 Final line search alpha, max atom move = 1 7.53265e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0927 | 1.0927 | 1.0927 | 0.0 | 85.36 Neigh | 0.012623 | 0.012623 | 0.012623 | 0.0 | 0.99 Comm | 0.045592 | 0.045592 | 0.045592 | 0.0 | 3.56 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.07 Other | | 0.1281 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 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 : 71386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71386 -128.07812 -128.07812 16.116167 -22.37514 28.244992 42.478648 -128.07812 0 71400 -128.07815 -128.07815 1.0160088 2.5204813 2.7952954 -2.2677504 -128.07815 0 71500 -128.07816 -128.07816 -0.042304654 -0.046483289 -0.047803791 -0.032626883 -128.07816 0 71600 -128.07816 -128.07816 0.00011735743 0.00015873527 -0.00012245568 0.00031579269 -128.07816 0 71700 -128.07816 -128.07816 1.8455216e-06 1.0991773e-05 -2.1728518e-05 1.627331e-05 -128.07816 0 71715 -128.07816 -128.07816 -9.7897352e-08 8.2584225e-07 -2.3869089e-07 -8.8084342e-07 -128.07816 0 Loop time of 0.58798 on 1 procs for 329 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 = -128.07811515 -128.078163896 -128.078163896 Force two-norm initial, final = 0.116485 3.05209e-09 Force max component initial, final = 0.0872473 1.80916e-09 Final line search alpha, max atom move = 1 1.80916e-09 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50805 | 0.50805 | 0.50805 | 0.0 | 86.41 Neigh | 0.012234 | 0.012234 | 0.012234 | 0.0 | 2.08 Comm | 0.017697 | 0.017697 | 0.017697 | 0.0 | 3.01 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.06 Other | | 0.04955 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 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 : 71715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71715 -128.0713 -128.0713 17.629545 -20.091798 27.816475 45.163958 -128.0713 0 71800 -128.07135 -128.07135 0.38532888 0.36552157 0.06228508 0.72817998 -128.07135 0 71879 -128.07135 -128.07135 0.024319387 0.03811174 0.025393663 0.0094527569 -128.07135 0 Loop time of 0.295131 on 1 procs for 164 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 = -128.071299005 -128.071351495 -128.071351495 Force two-norm initial, final = 0.118688 0.000111732 Force max component initial, final = 0.0927657 7.8286e-05 Final line search alpha, max atom move = 1 7.8286e-05 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22704 | 0.22704 | 0.22704 | 0.0 | 76.93 Neigh | 0.031427 | 0.031427 | 0.031427 | 0.0 | 10.65 Comm | 0.010724 | 0.010724 | 0.010724 | 0.0 | 3.63 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.07 Other | | 0.02572 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 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 : 71879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71879 -128.06433 -128.06433 17.051399 -20.977728 27.254718 44.877207 -128.06433 0 71900 -128.06438 -128.06438 -3.3199227 -7.7690814 -10.731915 8.5412279 -128.06438 0 72000 -128.06438 -128.06438 0.56996793 1.5609394 0.12503711 0.023927313 -128.06438 0 72100 -128.06438 -128.06438 0.025811135 -0.36003022 0.086794496 0.35066912 -128.06438 0 72200 -128.06438 -128.06438 0.046999433 0.27478012 0.049984931 -0.18376675 -128.06438 0 72300 -128.06438 -128.06438 -0.0018678284 0.0032770635 -0.0025206446 -0.0063599043 -128.06438 0 72400 -128.06438 -128.06438 6.7908952e-06 0.0001239363 -0.00014124934 3.7685727e-05 -128.06438 0 72442 -128.06438 -128.06438 3.6004864e-06 -5.8019274e-05 5.7654009e-05 1.1166724e-05 -128.06438 0 Loop time of 0.819678 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.064328397 -128.064382359 -128.064382359 Force two-norm initial, final = 0.118412 1.72875e-07 Force max component initial, final = 0.09218 1.19182e-07 Final line search alpha, max atom move = 1 1.19182e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69027 | 0.69027 | 0.69027 | 0.0 | 84.21 Neigh | 0.016614 | 0.016614 | 0.016614 | 0.0 | 2.03 Comm | 0.02995 | 0.02995 | 0.02995 | 0.0 | 3.65 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.07 Other | | 0.08213 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 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 : 72442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72442 -128.05724 -128.05724 17.339257 -20.330028 26.662811 45.684988 -128.05724 0 72500 -128.05729 -128.05729 0.56625659 -0.84675543 2.8068014 -0.26127619 -128.05729 0 72600 -128.0573 -128.0573 -0.12819279 -0.07392837 -0.26939663 -0.041253369 -128.0573 0 72700 -128.0573 -128.0573 0.019473511 -0.063551916 0.093752858 0.028219591 -128.0573 0 72800 -128.0573 -128.0573 -0.0042773381 -0.017933769 -0.0087521984 0.013853953 -128.0573 0 72845 -128.0573 -128.0573 0.00059866062 0.00057292507 0.00052087866 0.00070217814 -128.0573 0 Loop time of 0.591916 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.057239685 -128.057295116 -128.057295116 Force two-norm initial, final = 0.118746 2.17553e-06 Force max component initial, final = 0.0938424 1.44234e-06 Final line search alpha, max atom move = 1 1.44234e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48943 | 0.48943 | 0.48943 | 0.0 | 82.69 Neigh | 0.022351 | 0.022351 | 0.022351 | 0.0 | 3.78 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 3.64 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.07 Other | | 0.05806 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52044 ave 52044 max 52044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52044 Ave neighs/atom = 448.655 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72845 -128.05007 -128.05007 18.56738 -18.637959 27.467599 46.872499 -128.05007 0 72900 -128.05013 -128.05013 0.70768451 1.1617849 0.23871608 0.72255253 -128.05013 0 73000 -128.05013 -128.05013 -0.10008048 -0.3674936 -0.028653896 0.095906056 -128.05013 0 73081 -128.05013 -128.05013 0.014415404 -0.012049904 0.015487547 0.039808568 -128.05013 0 Loop time of 0.360289 on 1 procs for 236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.050073334 -128.050130678 -128.050130678 Force two-norm initial, final = 0.120364 9.4921e-05 Force max component initial, final = 0.0962851 8.17738e-05 Final line search alpha, max atom move = 1 8.17738e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29197 | 0.29197 | 0.29197 | 0.0 | 81.04 Neigh | 0.020035 | 0.020035 | 0.020035 | 0.0 | 5.56 Comm | 0.013212 | 0.013212 | 0.013212 | 0.0 | 3.67 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.07 Other | | 0.03478 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 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 : 73081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73081 -128.04287 -128.04287 17.704033 -18.974533 25.433337 46.653296 -128.04287 0 73100 -128.04291 -128.04291 0.80841606 0.60211397 0.31317352 1.5099607 -128.04291 0 73200 -128.04292 -128.04292 0.0069335583 0.12300969 -0.0066095996 -0.095599419 -128.04292 0 73300 -128.04292 -128.04292 0.022430588 -0.012907236 -0.069507977 0.14970698 -128.04292 0 73400 -128.04292 -128.04292 -0.11676529 -0.077873102 -0.14053042 -0.13189234 -128.04292 0 73500 -128.04292 -128.04292 0.00037907604 0.00054389762 -4.0714913e-06 0.000597402 -128.04292 0 73600 -128.04292 -128.04292 -1.7787434e-05 -1.058064e-05 -2.8781331e-05 -1.400033e-05 -128.04292 0 73700 -128.04292 -128.04292 -1.828915e-08 2.6920578e-06 -2.2569742e-06 -4.89951e-07 -128.04292 0 73799 -128.04292 -128.04292 -1.4623869e-09 -4.0868708e-09 2.4383017e-09 -2.7385918e-09 -128.04292 0 Loop time of 1.0385 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.042865889 -128.042923738 -128.042923738 Force two-norm initial, final = 0.118341 1.36321e-11 Force max component initial, final = 0.0958384 8.39609e-12 Final line search alpha, max atom move = 1 8.39609e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87566 | 0.87566 | 0.87566 | 0.0 | 84.32 Neigh | 0.021506 | 0.021506 | 0.021506 | 0.0 | 2.07 Comm | 0.037266 | 0.037266 | 0.037266 | 0.0 | 3.59 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.07 Other | | 0.1032 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 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 : 73799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73799 -128.03565 -128.03565 17.737722 -18.280214 24.748779 46.7446 -128.03565 0 73800 -128.03566 -128.03566 -12.866476 -19.484233 -8.2209588 -10.894235 -128.03566 0 73900 -128.03571 -128.03571 0.055596662 0.033015956 0.047849274 0.085924755 -128.03571 0 74000 -128.03571 -128.03571 -0.050439674 -0.0142803 -0.18536753 0.048328813 -128.03571 0 74100 -128.03571 -128.03571 0.018432572 0.083333012 -0.05413364 0.026098345 -128.03571 0 74200 -128.03571 -128.03571 -0.00061692983 0.00052093931 -0.00040454711 -0.0019671817 -128.03571 0 74300 -128.03571 -128.03571 -8.2385078e-07 1.273979e-06 -2.5959977e-07 -3.4859315e-06 -128.03571 0 74400 -128.03571 -128.03571 -3.0220157e-09 1.7889346e-08 -2.0531741e-08 -6.4236522e-09 -128.03571 0 Loop time of 0.911695 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 = -128.035651561 -128.035708896 -128.035708896 Force two-norm initial, final = 0.11743 5.89377e-11 Force max component initial, final = 0.0960296 4.21801e-11 Final line search alpha, max atom move = 1 4.21801e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75842 | 0.75842 | 0.75842 | 0.0 | 83.19 Neigh | 0.02775 | 0.02775 | 0.02775 | 0.0 | 3.04 Comm | 0.033093 | 0.033093 | 0.033093 | 0.0 | 3.63 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.08 Other | | 0.09161 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 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 : 74400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74400 -128.02845 -128.02845 18.726339 -17.059134 24.121684 49.116468 -128.02845 0 74500 -128.02851 -128.02851 0.6199115 0.63810474 0.79374481 0.42788495 -128.02851 0 74600 -128.02851 -128.02851 -0.0092143264 -0.014083602 -0.010540205 -0.0030191715 -128.02851 0 74700 -128.02851 -128.02851 0.00023081008 -1.9142796e-05 0.00041550892 0.00029606411 -128.02851 0 74800 -128.02851 -128.02851 -3.451075e-09 3.842769e-08 4.5995289e-08 -9.4776204e-08 -128.02851 0 74808 -128.02851 -128.02851 -1.4073787e-07 -4.7888526e-07 3.2231448e-07 -2.6564283e-07 -128.02851 0 Loop time of 0.618937 on 1 procs for 408 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.028454442 -128.028512989 -128.028512989 Force two-norm initial, final = 0.120183 1.3163e-09 Force max component initial, final = 0.100906 9.83894e-10 Final line search alpha, max atom move = 1 9.83894e-10 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5052 | 0.5052 | 0.5052 | 0.0 | 81.62 Neigh | 0.029712 | 0.029712 | 0.029712 | 0.0 | 4.80 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 3.70 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.07 Other | | 0.06059 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 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 : 74808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74808 -128.02131 -128.02131 17.621356 -16.931354 23.354858 46.440564 -128.02131 0 74900 -128.02136 -128.02136 -0.302731 -1.1995525 -0.7453884 1.0367479 -128.02136 0 75000 -128.02137 -128.02137 0.20146222 -0.21091997 0.64926663 0.16604001 -128.02137 0 75100 -128.02137 -128.02137 0.11053007 0.045470001 0.1408227 0.1452975 -128.02137 0 75200 -128.02137 -128.02137 -0.072168143 -0.11684091 -0.015585821 -0.084077695 -128.02137 0 75300 -128.02137 -128.02137 4.8073459e-09 -9.0067252e-08 -8.1538054e-08 1.8602734e-07 -128.02137 0 75400 -128.02137 -128.02137 -1.1813255e-10 -1.2662169e-10 4.4116327e-10 -6.6893923e-10 -128.02137 0 75419 -128.02137 -128.02137 6.511062e-09 -9.2783908e-09 2.5782205e-08 3.0293719e-09 -128.02137 0 Loop time of 0.889687 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.021309428 -128.021365671 -128.021365671 Force two-norm initial, final = 0.114799 5.7092e-11 Force max component initial, final = 0.0954121 5.29706e-11 Final line search alpha, max atom move = 1 5.29706e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75426 | 0.75426 | 0.75426 | 0.0 | 84.78 Neigh | 0.01181 | 0.01181 | 0.01181 | 0.0 | 1.33 Comm | 0.0323 | 0.0323 | 0.0323 | 0.0 | 3.63 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.08 Other | | 0.09046 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75419 -128.01423 -128.01423 17.467027 -16.268135 22.631377 46.037838 -128.01423 0 75500 -128.01429 -128.01429 0.29851576 2.6335661 0.56847685 -2.3064956 -128.01429 0 75600 -128.01429 -128.01429 -0.21908883 -0.45953887 0.10486859 -0.30259622 -128.01429 0 75700 -128.01429 -128.01429 -0.075941132 0.0041001215 -0.18896215 -0.042961371 -128.01429 0 75800 -128.01429 -128.01429 0.042198814 0.088990232 0.019352178 0.018254031 -128.01429 0 75900 -128.01429 -128.01429 1.2114406e-08 4.4331449e-07 -5.8576644e-08 -3.4839462e-07 -128.01429 0 76000 -128.01429 -128.01429 2.4186193e-09 -7.8919943e-09 2.6856157e-08 -1.1708305e-08 -128.01429 0 76045 -128.01429 -128.01429 1.5060888e-09 1.1107156e-09 3.6686606e-09 -2.6110992e-10 -128.01429 0 Loop time of 0.903581 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.014234082 -128.014289188 -128.014289188 Force two-norm initial, final = 0.11304 8.21731e-12 Force max component initial, final = 0.0945881 7.5377e-12 Final line search alpha, max atom move = 1 7.5377e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7692 | 0.7692 | 0.7692 | 0.0 | 85.13 Neigh | 0.0096855 | 0.0096855 | 0.0096855 | 0.0 | 1.07 Comm | 0.032163 | 0.032163 | 0.032163 | 0.0 | 3.56 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.07 Other | | 0.09175 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52068 ave 52068 max 52068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52068 Ave neighs/atom = 448.862 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 : 76045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76045 -128.00726 -128.00726 20.275209 -14.493343 22.567658 52.751313 -128.00726 0 76100 -128.00731 -128.00731 1.3234519 2.5125556 -3.3505112 4.8083112 -128.00731 0 76200 -128.00731 -128.00731 -0.055627892 0.15696071 -0.21187774 -0.11196665 -128.00731 0 76273 -128.00731 -128.00731 0.00080239369 -0.0014134395 0.0031462017 0.00067441892 -128.00731 0 Loop time of 0.40226 on 1 procs for 228 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 = -128.007256568 -128.007314949 -128.007314949 Force two-norm initial, final = 0.123811 8.72254e-06 Force max component initial, final = 0.108385 6.46453e-06 Final line search alpha, max atom move = 1 6.46453e-06 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31106 | 0.31106 | 0.31106 | 0.0 | 77.33 Neigh | 0.026982 | 0.026982 | 0.026982 | 0.0 | 6.71 Comm | 0.013649 | 0.013649 | 0.013649 | 0.0 | 3.39 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.06 Other | | 0.0503 | | | 12.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52004 ave 52004 max 52004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52004 Ave neighs/atom = 448.31 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76273 -128.00041 -128.00041 16.963219 -14.947921 21.123896 44.713681 -128.00041 0 76300 -128.00046 -128.00046 -0.39696126 -1.1811197 -0.29777955 0.2880155 -128.00046 0 76400 -128.00046 -128.00046 0.0002893338 -0.029558008 -0.21320011 0.24362612 -128.00046 0 76500 -128.00046 -128.00046 0.0039760727 -0.022450113 -0.048026268 0.082404599 -128.00046 0 76600 -128.00046 -128.00046 -0.00014965325 -0.00062324224 -0.0010081431 0.0011824256 -128.00046 0 76700 -128.00046 -128.00046 -2.038284e-07 -8.2042912e-07 -4.2913722e-07 6.3808113e-07 -128.00046 0 76779 -128.00046 -128.00046 -4.0635101e-09 -2.8826513e-09 -4.5244863e-09 -4.7833927e-09 -128.00046 0 Loop time of 0.742577 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.000412606 -128.000464394 -128.000464394 Force two-norm initial, final = 0.108569 1.77005e-11 Force max component initial, final = 0.0918747 9.82852e-12 Final line search alpha, max atom move = 1 9.82852e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62237 | 0.62237 | 0.62237 | 0.0 | 83.81 Neigh | 0.0182 | 0.0182 | 0.0182 | 0.0 | 2.45 Comm | 0.026965 | 0.026965 | 0.026965 | 0.0 | 3.63 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.06 Other | | 0.07444 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 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 : 76779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76779 -127.9937 -127.9937 16.641404 -14.304275 20.355965 43.872522 -127.9937 0 76800 -127.99374 -127.99374 -6.4384969 -9.9768663 -0.14423047 -9.1943938 -127.99374 0 76900 -127.99375 -127.99375 0.065545442 -0.00012571075 0.084766844 0.11199519 -127.99375 0 77000 -127.99375 -127.99375 0.00011248611 7.2990322e-05 9.9249827e-05 0.00016521819 -127.99375 0 77100 -127.99375 -127.99375 -5.9160219e-06 -9.069975e-06 -5.3923832e-06 -3.2857076e-06 -127.99375 0 77169 -127.99375 -127.99375 1.3663523e-08 1.9110433e-08 1.1220451e-08 1.0659686e-08 -127.99375 0 Loop time of 0.573208 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.993700629 -127.993750365 -127.993750365 Force two-norm initial, final = 0.106013 8.48398e-11 Force max component initial, final = 0.0901495 3.92703e-11 Final line search alpha, max atom move = 1 3.92703e-11 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47416 | 0.47416 | 0.47416 | 0.0 | 82.72 Neigh | 0.021671 | 0.021671 | 0.021671 | 0.0 | 3.78 Comm | 0.020992 | 0.020992 | 0.020992 | 0.0 | 3.66 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.07 Other | | 0.05589 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 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 : 77169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77169 -127.98715 -127.98715 17.278716 -13.287926 21.603554 43.520519 -127.98715 0 77200 -127.98719 -127.98719 -3.0453781 -2.8456079 -2.1853809 -4.1051455 -127.98719 0 77300 -127.98719 -127.98719 -0.0031646016 -0.00097775047 -0.0028771497 -0.0056389046 -127.98719 0 77400 -127.98719 -127.98719 4.6192207e-06 3.9300649e-05 -0.00019927282 0.00017382983 -127.98719 0 77500 -127.98719 -127.98719 6.3577606e-06 4.8202664e-06 9.241282e-06 5.0117335e-06 -127.98719 0 77600 -127.98719 -127.98719 7.685389e-08 9.7317494e-08 7.4762693e-08 5.8481484e-08 -127.98719 0 77644 -127.98719 -127.98719 -5.2317705e-10 -3.1167134e-10 -6.3617217e-10 -6.2168763e-10 -127.98719 0 Loop time of 0.729114 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.987146776 -127.987194978 -127.987194978 Force two-norm initial, final = 0.105797 3.92213e-12 Force max component initial, final = 0.0894293 1.30729e-12 Final line search alpha, max atom move = 1 1.30729e-12 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60521 | 0.60521 | 0.60521 | 0.0 | 83.01 Neigh | 0.022781 | 0.022781 | 0.022781 | 0.0 | 3.12 Comm | 0.026573 | 0.026573 | 0.026573 | 0.0 | 3.64 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.07 Other | | 0.07388 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 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 : 77644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77644 -127.98077 -127.98077 15.857028 -13.038704 18.787262 41.822525 -127.98077 0 77700 -127.98081 -127.98081 2.224132 2.4370092 2.8024393 1.4329476 -127.98081 0 77800 -127.98081 -127.98081 0.0035024836 -0.014747192 0.019925039 0.0053296038 -127.98081 0 77900 -127.98081 -127.98081 4.5476161e-05 1.3203268e-05 0.00011569324 7.5319787e-06 -127.98081 0 77980 -127.98081 -127.98081 1.0270479e-08 7.2985434e-09 6.6574851e-09 1.6855408e-08 -127.98081 0 Loop time of 0.564824 on 1 procs for 336 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 = -127.980766538 -127.980811549 -127.980811549 Force two-norm initial, final = 0.100228 5.57069e-11 Force max component initial, final = 0.0859432 3.46368e-11 Final line search alpha, max atom move = 1 3.46368e-11 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46516 | 0.46516 | 0.46516 | 0.0 | 82.35 Neigh | 0.019925 | 0.019925 | 0.019925 | 0.0 | 3.53 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 3.18 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.06 Other | | 0.06137 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52004 ave 52004 max 52004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52004 Ave neighs/atom = 448.31 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77980 -127.97457 -127.97457 15.406274 -12.418515 17.997746 40.639591 -127.97457 0 78000 -127.97461 -127.97461 0.29814234 -8.798642 12.042633 -2.3495635 -127.97461 0 78100 -127.97461 -127.97461 0.098096478 0.14334964 -0.032200563 0.18314035 -127.97461 0 78200 -127.97461 -127.97461 -0.12425573 0.096220332 0.049621882 -0.5186094 -127.97461 0 78300 -127.97461 -127.97461 -0.057918705 0.063140483 0.085281877 -0.32217848 -127.97461 0 78400 -127.97461 -127.97461 -0.0012355956 -0.0073463614 0.007373969 -0.0037343943 -127.97461 0 78500 -127.97461 -127.97461 -2.0969817e-06 -4.1713748e-06 -1.2322522e-05 1.0202952e-05 -127.97461 0 78600 -127.97461 -127.97461 -3.4344234e-09 3.0633617e-09 -2.6558393e-09 -1.0710793e-08 -127.97461 0 78640 -127.97461 -127.97461 3.0350511e-09 2.9981314e-09 2.5290401e-09 3.5779819e-09 -127.97461 0 Loop time of 0.942184 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.974572458 -127.974614879 -127.974614879 Force two-norm initial, final = 0.0970512 1.36706e-11 Force max component initial, final = 0.0835152 7.35278e-12 Final line search alpha, max atom move = 1 7.35278e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79942 | 0.79942 | 0.79942 | 0.0 | 84.85 Neigh | 0.013849 | 0.013849 | 0.013849 | 0.0 | 1.47 Comm | 0.033907 | 0.033907 | 0.033907 | 0.0 | 3.60 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.07 Other | | 0.09415 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 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 : 78640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78640 -127.96858 -127.96858 15.926565 -11.565751 18.610687 40.734757 -127.96858 0 78700 -127.96862 -127.96862 0.81622036 -1.4739429 2.9274169 0.99518712 -127.96862 0 78800 -127.96862 -127.96862 -0.055129006 0.071396462 -0.10205741 -0.13472607 -127.96862 0 78900 -127.96862 -127.96862 0.057158806 -0.0272139 0.14055774 0.058132577 -127.96862 0 79000 -127.96862 -127.96862 -0.0010198147 -0.0048307202 0.005580568 -0.0038092919 -127.96862 0 79075 -127.96862 -127.96862 0.00045872713 0.00056086283 0.00049217759 0.00032314096 -127.96862 0 Loop time of 0.729593 on 1 procs for 435 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 = -127.968580148 -127.968620865 -127.968620865 Force two-norm initial, final = 0.0971505 1.73669e-06 Force max component initial, final = 0.0837134 1.15268e-06 Final line search alpha, max atom move = 1 1.15268e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62299 | 0.62299 | 0.62299 | 0.0 | 85.39 Neigh | 0.015453 | 0.015453 | 0.015453 | 0.0 | 2.12 Comm | 0.02357 | 0.02357 | 0.02357 | 0.0 | 3.23 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.06 Other | | 0.06701 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52004 ave 52004 max 52004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52004 Ave neighs/atom = 448.31 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79075 -127.9628 -127.9628 14.395111 -11.195568 16.396452 37.98445 -127.9628 0 79100 -127.96284 -127.96284 2.1182421 -2.5263279 6.1274873 2.7535668 -127.96284 0 79200 -127.96284 -127.96284 0.046092626 0.092202766 0.37378239 -0.32770728 -127.96284 0 79300 -127.96284 -127.96284 -0.00014746868 0.0032636272 -0.0021278617 -0.0015781715 -127.96284 0 79400 -127.96284 -127.96284 -1.2922258e-05 -8.0109392e-06 -1.2521968e-05 -1.8233867e-05 -127.96284 0 79500 -127.96284 -127.96284 -4.7701929e-12 1.0139258e-09 -1.1474867e-09 1.1925037e-10 -127.96284 0 79597 -127.96284 -127.96284 -1.5341382e-10 -1.7655447e-09 -3.5594551e-10 1.6612488e-09 -127.96284 0 Loop time of 0.759633 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.962804596 -127.96284154 -127.96284154 Force two-norm initial, final = 0.090159 5.94693e-12 Force max component initial, final = 0.0780639 3.62863e-12 Final line search alpha, max atom move = 1 3.62863e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64411 | 0.64411 | 0.64411 | 0.0 | 84.79 Neigh | 0.011024 | 0.011024 | 0.011024 | 0.0 | 1.45 Comm | 0.027201 | 0.027201 | 0.027201 | 0.0 | 3.58 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.07 Other | | 0.07664 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52004 ave 52004 max 52004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52004 Ave neighs/atom = 448.31 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79597 -127.95725 -127.95725 13.844886 -10.597386 15.593784 36.538261 -127.95725 0 79600 -127.95726 -127.95726 8.6617705 5.0222757 3.6011673 17.361869 -127.95726 0 79700 -127.95729 -127.95729 -0.045975369 -0.072888102 -0.023439548 -0.041598457 -127.95729 0 79800 -127.95729 -127.95729 -0.089631315 0.050584802 -0.12764408 -0.19183467 -127.95729 0 79900 -127.95729 -127.95729 -0.0013782219 -0.00078713916 -0.0025665099 -0.00078101659 -127.95729 0 80000 -127.95729 -127.95729 -7.6317279e-08 -2.109429e-07 -9.2622391e-07 9.0821497e-07 -127.95729 0 80032 -127.95729 -127.95729 -7.0510141e-09 5.9008212e-08 1.8207651e-08 -9.8368906e-08 -127.95729 0 Loop time of 0.649783 on 1 procs for 435 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.95725245 -127.957286583 -127.957286583 Force two-norm initial, final = 0.0864991 1.56866e-09 Force max component initial, final = 0.0750941 3.80067e-10 Final line search alpha, max atom move = 1 3.80067e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55008 | 0.55008 | 0.55008 | 0.0 | 84.66 Neigh | 0.009423 | 0.009423 | 0.009423 | 0.0 | 1.45 Comm | 0.023497 | 0.023497 | 0.023497 | 0.0 | 3.62 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.07 Other | | 0.0662 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52004 ave 52004 max 52004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52004 Ave neighs/atom = 448.31 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 : 80032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80032 -127.95194 -127.95194 12.254433 -11.657406 14.789305 33.631399 -127.95194 0 80100 -127.95197 -127.95197 -0.87903575 -0.72591651 -0.54303287 -1.3681579 -127.95197 0 80200 -127.95197 -127.95197 -0.023380829 0.02427714 -0.16436336 0.069943729 -127.95197 0 80300 -127.95197 -127.95197 -2.9689061e-05 1.6579476e-05 -0.00026643909 0.00016079243 -127.95197 0 80400 -127.95197 -127.95197 7.0639693e-06 6.701413e-06 6.8306231e-06 7.6598719e-06 -127.95197 0 80500 -127.95197 -127.95197 1.2015793e-09 4.2061561e-10 1.1622036e-09 2.0219188e-09 -127.95197 0 80553 -127.95197 -127.95197 1.5209523e-09 4.1891525e-09 -3.1614006e-09 3.5351049e-09 -127.95197 0 Loop time of 0.775931 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 = -127.951940331 -127.95197083 -127.95197083 Force two-norm initial, final = 0.0811593 1.6797e-11 Force max component initial, final = 0.0691219 8.61021e-12 Final line search alpha, max atom move = 1 8.61021e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65287 | 0.65287 | 0.65287 | 0.0 | 84.14 Neigh | 0.015335 | 0.015335 | 0.015335 | 0.0 | 1.98 Comm | 0.027882 | 0.027882 | 0.027882 | 0.0 | 3.59 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.07 Other | | 0.07915 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52004 ave 52004 max 52004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52004 Ave neighs/atom = 448.31 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80553 -127.94687 -127.94687 12.660909 -9.4299063 13.985746 33.426889 -127.94687 0 80600 -127.9469 -127.9469 -0.12569439 -0.34701546 0.17344978 -0.20351749 -127.9469 0 80700 -127.9469 -127.9469 0.0065400182 -0.014161972 0.034640611 -0.00085858446 -127.9469 0 80800 -127.9469 -127.9469 2.0339669e-07 -2.8307439e-05 5.4013073e-05 -2.5095444e-05 -127.9469 0 80900 -127.9469 -127.9469 -1.2926453e-09 -1.5905105e-08 1.0394167e-08 1.6330021e-09 -127.9469 0 80975 -127.9469 -127.9469 1.8029779e-09 -5.5943042e-10 -1.0461006e-09 7.0144647e-09 -127.9469 0 Loop time of 0.611778 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.946872203 -127.946900705 -127.946900705 Force two-norm initial, final = 0.0787848 1.50377e-11 Force max component initial, final = 0.0687033 1.4417e-11 Final line search alpha, max atom move = 1 1.4417e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51593 | 0.51593 | 0.51593 | 0.0 | 84.33 Neigh | 0.012023 | 0.012023 | 0.012023 | 0.0 | 1.97 Comm | 0.021926 | 0.021926 | 0.021926 | 0.0 | 3.58 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.07 Other | | 0.06136 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 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 : 80975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80975 -127.94206 -127.94206 11.530066 -10.05868 13.17872 31.470157 -127.94206 0 81000 -127.94208 -127.94208 3.0322394 9.1802043 1.4430585 -1.5265447 -127.94208 0 81100 -127.94209 -127.94209 0.0073233194 -0.22381154 0.021766321 0.22401518 -127.94209 0 81200 -127.94209 -127.94209 -0.061034527 -0.083879415 -0.064975834 -0.034248332 -127.94209 0 81300 -127.94209 -127.94209 -0.0066073569 0.010028995 -0.015148574 -0.014702492 -127.94209 0 81312 -127.94209 -127.94209 -0.00049924745 -0.0023677284 -0.0012434377 0.0021134237 -127.94209 0 Loop time of 0.721284 on 1 procs for 337 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 = -127.942059681 -127.942085184 -127.942085184 Force two-norm initial, final = 0.0748398 1.01426e-05 Force max component initial, final = 0.0646833 4.86677e-06 Final line search alpha, max atom move = 1 4.86677e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62804 | 0.62804 | 0.62804 | 0.0 | 87.07 Neigh | 0.010527 | 0.010527 | 0.010527 | 0.0 | 1.46 Comm | 0.017579 | 0.017579 | 0.017579 | 0.0 | 2.44 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.05 Other | | 0.06465 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51988 ave 51988 max 51988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51988 Ave neighs/atom = 448.172 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 : 81312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81312 -127.93751 -127.93751 13.403169 -5.4548415 12.821536 32.842814 -127.93751 0 81400 -127.93753 -127.93753 0.018018448 -0.060371676 -0.18002099 0.29444801 -127.93753 0 81500 -127.93753 -127.93753 -0.057306611 -0.18452974 -0.076273067 0.088882974 -127.93753 0 81600 -127.93753 -127.93753 -0.046841212 -0.050265339 0.069978227 -0.16023652 -127.93753 0 81700 -127.93753 -127.93753 0.0061296042 0.036767192 0.020560521 -0.038938899 -127.93753 0 81800 -127.93753 -127.93753 -1.3371198e-05 4.0042169e-06 -2.2981709e-05 -2.1136103e-05 -127.93753 0 81870 -127.93753 -127.93753 -1.6986882e-06 -7.563984e-07 -8.9834427e-07 -3.4413218e-06 -127.93753 0 Loop time of 0.813927 on 1 procs for 558 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.937509025 -127.937533529 -127.937533529 Force two-norm initial, final = 0.074907 7.55702e-09 Force max component initial, final = 0.0675064 7.0734e-09 Final line search alpha, max atom move = 1 7.0734e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68353 | 0.68353 | 0.68353 | 0.0 | 83.98 Neigh | 0.020087 | 0.020087 | 0.020087 | 0.0 | 2.47 Comm | 0.028575 | 0.028575 | 0.028575 | 0.0 | 3.51 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.07 Other | | 0.08107 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51996 ave 51996 max 51996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51996 Ave neighs/atom = 448.241 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 : 81870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81870 -127.93324 -127.93324 10.7101 -7.7279734 11.556878 28.301396 -127.93324 0 81900 -127.93326 -127.93326 1.213441 -0.39675298 1.0591275 2.9779486 -127.93326 0 82000 -127.93326 -127.93326 0.10545054 -0.24627765 0.13287271 0.42975658 -127.93326 0 82100 -127.93326 -127.93326 0.21958284 -0.13205925 0.77112417 0.019683598 -127.93326 0 82200 -127.93326 -127.93326 0.10711313 0.35138402 0.22665238 -0.256697 -127.93326 0 82300 -127.93326 -127.93326 -0.0003454956 -0.0012342578 -0.0023753456 0.0025731166 -127.93326 0 82400 -127.93326 -127.93326 -5.0144541e-06 6.3625159e-06 9.5622305e-06 -3.0968109e-05 -127.93326 0 82464 -127.93326 -127.93326 -2.1151562e-07 -2.8099864e-07 -1.5377251e-07 -1.997757e-07 -127.93326 0 Loop time of 0.86174 on 1 procs for 594 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.93323976 -127.933260157 -127.933260157 Force two-norm initial, final = 0.0663656 8.15589e-10 Force max component initial, final = 0.0581734 5.7761e-10 Final line search alpha, max atom move = 1 5.7761e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73363 | 0.73363 | 0.73363 | 0.0 | 85.13 Neigh | 0.0094655 | 0.0094655 | 0.0094655 | 0.0 | 1.10 Comm | 0.029907 | 0.029907 | 0.029907 | 0.0 | 3.47 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.07 Other | | 0.08798 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 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 : 82464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82464 -127.92924 -127.92924 10.031687 -7.165805 10.750421 26.510444 -127.92924 0 82500 -127.92926 -127.92926 -1.8387484 -4.6298564 0.9114059 -1.7977946 -127.92926 0 82600 -127.92926 -127.92926 -0.30012816 -0.16316744 -0.80123996 0.064022923 -127.92926 0 82700 -127.92926 -127.92926 -0.23412815 -0.27197955 -0.052745941 -0.37765895 -127.92926 0 82800 -127.92926 -127.92926 -0.24548505 -0.50782805 -0.093706134 -0.13492098 -127.92926 0 82900 -127.92926 -127.92926 0.00079479926 0.014523375 0.0047203108 -0.016859288 -127.92926 0 83000 -127.92926 -127.92926 -0.0020304366 -0.0018949701 -0.0027491149 -0.001447225 -127.92926 0 83100 -127.92926 -127.92926 1.8530711e-06 1.7502333e-07 -3.6845465e-06 9.0687365e-06 -127.92926 0 83200 -127.92926 -127.92926 -1.6695579e-08 2.899282e-09 -5.3078267e-08 9.2249122e-11 -127.92926 0 83269 -127.92926 -127.92926 1.2301065e-09 1.3816419e-08 -5.1558534e-09 -4.9702466e-09 -127.92926 0 Loop time of 1.24792 on 1 procs for 805 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 = -127.929240841 -127.929258724 -127.929258724 Force two-norm initial, final = 0.0620743 3.41744e-11 Force max component initial, final = 0.0544934 2.84011e-11 Final line search alpha, max atom move = 1 2.84011e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 84.70 Neigh | 0.012763 | 0.012763 | 0.012763 | 0.0 | 1.02 Comm | 0.040992 | 0.040992 | 0.040992 | 0.0 | 3.28 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.07 Other | | 0.1361 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83269 -127.92552 -127.92552 8.3290899 -9.4203767 9.8882277 24.519419 -127.92552 0 83300 -127.92553 -127.92553 0.36568765 0.056208092 0.57022025 0.4706346 -127.92553 0 83400 -127.92554 -127.92554 0.28601417 0.061003589 0.55964697 0.23739196 -127.92554 0 83500 -127.92554 -127.92554 0.17756083 0.069002666 0.3542149 0.10946491 -127.92554 0 83600 -127.92554 -127.92554 0.031398157 0.017671405 0.047845909 0.028677156 -127.92554 0 83700 -127.92554 -127.92554 0.038806433 0.047603022 0.081988466 -0.013172188 -127.92554 0 83800 -127.92554 -127.92554 -0.0025683032 -0.0061172473 0.0017650652 -0.0033527275 -127.92554 0 83900 -127.92554 -127.92554 0.00070544269 0.00027144001 0.00075370342 0.0010911846 -127.92554 0 84000 -127.92554 -127.92554 -0.00021565351 -0.0002369447 -0.0001952781 -0.00021473774 -127.92554 0 84100 -127.92554 -127.92554 -7.0065689e-09 -5.0309161e-09 -4.8623872e-09 -1.1126404e-08 -127.92554 0 84200 -127.92554 -127.92554 6.6230959e-10 2.1407751e-09 2.6166289e-10 -4.1550926e-10 -127.92554 0 84224 -127.92554 -127.92554 -9.4069414e-10 2.5905359e-09 -2.2234906e-10 -5.1902692e-09 -127.92554 0 Loop time of 2.31625 on 1 procs for 955 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 = -127.925520708 -127.925536045 -127.925536045 Force two-norm initial, final = 0.0589991 1.2549e-11 Force max component initial, final = 0.0504018 1.0669e-11 Final line search alpha, max atom move = 1 1.0669e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9408 | 1.9408 | 1.9408 | 0.0 | 83.79 Neigh | 0.014557 | 0.014557 | 0.014557 | 0.0 | 0.63 Comm | 0.077973 | 0.077973 | 0.077973 | 0.0 | 3.37 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.05 Other | | 0.2816 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51964 ave 51964 max 51964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51964 Ave neighs/atom = 447.966 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 : 84224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84224 -127.92209 -127.92209 8.6240169 -6.0816843 9.1399196 22.813815 -127.92209 0 84300 -127.9221 -127.9221 0.10358333 0.17233275 0.10900811 0.029409124 -127.9221 0 84400 -127.9221 -127.9221 -6.9232137e-06 6.196565e-05 5.9857541e-06 -8.8721045e-05 -127.9221 0 84500 -127.9221 -127.9221 -3.9466711e-08 -5.2678911e-08 6.6984461e-07 -7.3556583e-07 -127.9221 0 84600 -127.9221 -127.9221 -8.6904646e-10 -2.6774618e-09 2.4661155e-09 -2.3957931e-09 -127.9221 0 84638 -127.9221 -127.9221 5.7275514e-10 6.0074614e-10 9.3060862e-10 1.8691068e-10 -127.9221 0 Loop time of 0.902421 on 1 procs for 414 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 = -127.922089775 -127.92210322 -127.92210322 Force two-norm initial, final = 0.0532952 4.0313e-12 Force max component initial, final = 0.0468966 1.91302e-12 Final line search alpha, max atom move = 1 1.91302e-12 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74094 | 0.74094 | 0.74094 | 0.0 | 82.11 Neigh | 0.029989 | 0.029989 | 0.029989 | 0.0 | 3.32 Comm | 0.0373 | 0.0373 | 0.0373 | 0.0 | 4.13 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.06 Other | | 0.09357 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51964 ave 51964 max 51964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51964 Ave neighs/atom = 447.966 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 : 84638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84638 -127.91895 -127.91895 7.897851 -5.5481574 8.3329739 20.908737 -127.91895 0 84700 -127.91896 -127.91896 -0.099560667 -0.033293045 -0.28771518 0.022326227 -127.91896 0 84800 -127.91896 -127.91896 -0.099396828 -0.096278644 -0.026939505 -0.17497234 -127.91896 0 84900 -127.91896 -127.91896 -0.18732879 -0.29539367 -0.25115303 -0.015439682 -127.91896 0 85000 -127.91896 -127.91896 0.016813588 0.027203629 0.011423989 0.011813146 -127.91896 0 85036 -127.91896 -127.91896 0.0086489727 -0.0013546967 0.018500135 0.0088014804 -127.91896 0 Loop time of 0.958253 on 1 procs for 398 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.918953735 -127.918964843 -127.918964843 Force two-norm initial, final = 0.0488009 4.2327e-05 Force max component initial, final = 0.0429814 3.80307e-05 Final line search alpha, max atom move = 1 3.80307e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82324 | 0.82324 | 0.82324 | 0.0 | 85.91 Neigh | 0.023518 | 0.023518 | 0.023518 | 0.0 | 2.45 Comm | 0.020426 | 0.020426 | 0.020426 | 0.0 | 2.13 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.04 Other | | 0.09053 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51964 ave 51964 max 51964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51964 Ave neighs/atom = 447.966 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 : 85036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85036 -127.91611 -127.91611 7.1792307 -5.0055514 7.5493407 18.993903 -127.91611 0 85100 -127.91612 -127.91612 -0.42444114 -1.1026513 0.25807092 -0.42874302 -127.91612 0 85200 -127.91612 -127.91612 0.0039083329 0.00088970337 0.0041996977 0.0066355975 -127.91612 0 85300 -127.91612 -127.91612 2.7216193e-07 -1.0963374e-06 -1.2451955e-07 2.0373428e-06 -127.91612 0 85376 -127.91612 -127.91612 1.7440389e-08 -4.3818632e-08 7.4851376e-08 2.1288423e-08 -127.91612 0 Loop time of 0.552551 on 1 procs for 340 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 = -127.916106877 -127.916116039 -127.916116039 Force two-norm initial, final = 0.0442993 1.84229e-10 Force max component initial, final = 0.0390458 1.53874e-10 Final line search alpha, max atom move = 1 1.53874e-10 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47194 | 0.47194 | 0.47194 | 0.0 | 85.41 Neigh | 0.010339 | 0.010339 | 0.010339 | 0.0 | 1.87 Comm | 0.017771 | 0.017771 | 0.017771 | 0.0 | 3.22 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.06 Other | | 0.0521 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51964 ave 51964 max 51964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51964 Ave neighs/atom = 447.966 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 : 85376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85376 -127.91355 -127.91355 6.434517 -4.4638696 6.7300119 17.037409 -127.91355 0 85400 -127.91356 -127.91356 -0.12388506 -0.36211972 0.21509454 -0.22463001 -127.91356 0 85500 -127.91356 -127.91356 0.00063891461 0.0025461923 0.19014189 -0.19077134 -127.91356 0 85600 -127.91356 -127.91356 -0.028774685 -0.031896421 -0.1570959 0.10266827 -127.91356 0 85700 -127.91356 -127.91356 -0.019679312 -0.024286026 -0.016710928 -0.018040983 -127.91356 0 85800 -127.91356 -127.91356 0.00014067118 -9.0140342e-05 0.00096315535 -0.00045100146 -127.91356 0 85900 -127.91356 -127.91356 2.5721408e-05 5.3711168e-06 2.2732121e-05 4.9060985e-05 -127.91356 0 86000 -127.91356 -127.91356 5.9453643e-10 -4.1104553e-10 7.8839793e-09 -5.6893245e-09 -127.91356 0 86055 -127.91356 -127.91356 -2.4031051e-10 -9.0364063e-11 2.7586574e-10 -9.0643321e-10 -127.91356 0 Loop time of 1.00933 on 1 procs for 679 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 = -127.913552582 -127.913559952 -127.913559952 Force two-norm initial, final = 0.0396942 3.19461e-12 Force max component initial, final = 0.0350244 1.86338e-12 Final line search alpha, max atom move = 1 1.86338e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85761 | 0.85761 | 0.85761 | 0.0 | 84.97 Neigh | 0.0087106 | 0.0087106 | 0.0087106 | 0.0 | 0.86 Comm | 0.03337 | 0.03337 | 0.03337 | 0.0 | 3.31 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.07 Other | | 0.1088 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 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 : 86055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86055 -127.91129 -127.91129 5.6909072 -3.9268692 5.9305704 15.06902 -127.91129 0 86100 -127.9113 -127.9113 0.00055763328 -0.032302556 -0.010230754 0.04420621 -127.9113 0 86200 -127.9113 -127.9113 -0.00075504444 -5.5101367e-06 -0.0028998195 0.0006401963 -127.9113 0 86300 -127.9113 -127.9113 -7.259674e-05 -5.12428e-06 -0.00010934425 -0.00010332168 -127.9113 0 86400 -127.9113 -127.9113 -1.1508482e-06 6.4695331e-08 -2.8556749e-06 -6.6156507e-07 -127.9113 0 86500 -127.9113 -127.9113 7.4784935e-09 -1.1642361e-08 2.2009887e-08 1.2067955e-08 -127.9113 0 86561 -127.9113 -127.9113 3.5264193e-10 1.5238016e-09 -3.4936166e-11 -4.3093962e-10 -127.9113 0 Loop time of 0.781389 on 1 procs for 506 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 = -127.911293539 -127.911299303 -127.911299303 Force two-norm initial, final = 0.0350822 6.91371e-12 Force max component initial, final = 0.0309783 3.13262e-12 Final line search alpha, max atom move = 1 3.13262e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6575 | 0.6575 | 0.6575 | 0.0 | 84.14 Neigh | 0.0072684 | 0.0072684 | 0.0072684 | 0.0 | 0.93 Comm | 0.025546 | 0.025546 | 0.025546 | 0.0 | 3.27 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.07 Other | | 0.09044 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 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 : 86561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86561 -127.90933 -127.90933 4.9408605 -3.3928369 5.1324845 13.082934 -127.90933 0 86600 -127.90934 -127.90934 -0.0039687601 0.085712511 0.040775072 -0.13839386 -127.90934 0 86700 -127.90934 -127.90934 -0.0029224286 0.0066233085 -0.0053686708 -0.010021923 -127.90934 0 86752 -127.90934 -127.90934 0.0012606876 0.0035726726 0.001344147 -0.0011347568 -127.90934 0 Loop time of 0.281541 on 1 procs for 191 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 = -127.909332071 -127.909336415 -127.909336415 Force two-norm initial, final = 0.0304387 1.1801e-05 Force max component initial, final = 0.0268957 7.34476e-06 Final line search alpha, max atom move = 1 7.34476e-06 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23762 | 0.23762 | 0.23762 | 0.0 | 84.40 Neigh | 0.0060747 | 0.0060747 | 0.0060747 | 0.0 | 2.16 Comm | 0.0097084 | 0.0097084 | 0.0097084 | 0.0 | 3.45 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.07 Other | | 0.02789 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51932 ave 51932 max 51932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51932 Ave neighs/atom = 447.69 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 : 86752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86752 -127.90767 -127.90767 6.2014024 -2.7224505 5.3511901 15.975468 -127.90767 0 86800 -127.90768 -127.90768 -0.64560143 -1.6153071 -0.037513673 -0.28398357 -127.90768 0 86900 -127.90768 -127.90768 -0.11965224 -0.08302201 -0.081324132 -0.19461056 -127.90768 0 87000 -127.90768 -127.90768 -0.054742881 -0.012460164 -0.051444002 -0.10032448 -127.90768 0 87100 -127.90768 -127.90768 -0.064465589 -0.14253763 0.034257282 -0.08511642 -127.90768 0 87200 -127.90768 -127.90768 -3.1521102e-05 -7.5810253e-05 -0.00018180045 0.0001630474 -127.90768 0 87300 -127.90768 -127.90768 8.3830139e-06 8.0368629e-06 -1.1392441e-05 2.850462e-05 -127.90768 0 87400 -127.90768 -127.90768 8.8654983e-08 5.8076838e-08 1.0581966e-07 1.0206846e-07 -127.90768 0 87500 -127.90768 -127.90768 -1.8531281e-09 3.5007814e-09 -4.0864306e-09 -4.973735e-09 -127.90768 0 87524 -127.90768 -127.90768 1.9138264e-09 3.0019486e-09 1.1718388e-10 2.6223468e-09 -127.90768 0 Loop time of 1.21036 on 1 procs for 772 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 = -127.907671238 -127.907675234 -127.907675234 Force two-norm initial, final = 0.0355265 8.51465e-12 Force max component initial, final = 0.0328425 6.17154e-12 Final line search alpha, max atom move = 1 6.17154e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 86.88 Neigh | 0.0034802 | 0.0034802 | 0.0034802 | 0.0 | 0.29 Comm | 0.038973 | 0.038973 | 0.038973 | 0.0 | 3.22 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.07 Other | | 0.1153 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87524 -127.90632 -127.90632 4.4279214 -2.2595441 4.0431243 11.500184 -127.90632 0 87600 -127.90632 -127.90632 0.17611801 -0.55373009 0.27322725 0.80885688 -127.90632 0 87700 -127.90632 -127.90632 0.14273469 0.15046426 0.17381216 0.10392766 -127.90632 0 87800 -127.90632 -127.90632 -0.058481666 0.011717925 -0.076645561 -0.11051736 -127.90632 0 87900 -127.90632 -127.90632 -0.0014941888 0.0015281869 0.0018552977 -0.0078660509 -127.90632 0 88000 -127.90632 -127.90632 8.6389875e-05 7.0824532e-05 9.0669059e-05 9.7676034e-05 -127.90632 0 88100 -127.90632 -127.90632 2.5272218e-10 -5.7295156e-09 -6.1256085e-09 1.2613291e-08 -127.90632 0 88167 -127.90632 -127.90632 -7.5073474e-09 4.93964e-08 -5.7309566e-09 -6.6187486e-08 -127.90632 0 Loop time of 1.02282 on 1 procs for 643 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 = -127.906316234 -127.906318657 -127.906318657 Force two-norm initial, final = 0.0259203 1.70725e-10 Force max component initial, final = 0.0236425 1.3607e-10 Final line search alpha, max atom move = 1 1.3607e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85934 | 0.85934 | 0.85934 | 0.0 | 84.02 Neigh | 0.0043421 | 0.0043421 | 0.0043421 | 0.0 | 0.42 Comm | 0.067499 | 0.067499 | 0.067499 | 0.0 | 6.60 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.07 Other | | 0.09082 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88167 -127.90526 -127.90526 2.6564705 -1.7998962 2.7409731 7.0283346 -127.90526 0 88200 -127.90526 -127.90526 0.053682752 0.07709417 0.034411411 0.049542675 -127.90526 0 88300 -127.90526 -127.90526 -2.0592776e-05 -1.6550893e-05 -1.7418242e-05 -2.7809194e-05 -127.90526 0 88400 -127.90526 -127.90526 8.3664261e-06 -2.8023803e-06 1.2478729e-05 1.542293e-05 -127.90526 0 88500 -127.90526 -127.90526 -2.6453936e-09 -2.3632592e-09 -2.3297407e-09 -3.2431808e-09 -127.90526 0 88506 -127.90526 -127.90526 -2.6451425e-09 -2.3306961e-09 -3.8088568e-09 -1.7958744e-09 -127.90526 0 Loop time of 0.544985 on 1 procs for 339 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.905263345 -127.905264603 -127.905264603 Force two-norm initial, final = 0.0163311 1.08118e-11 Force max component initial, final = 0.0144492 7.8305e-12 Final line search alpha, max atom move = 1 7.8305e-12 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46817 | 0.46817 | 0.46817 | 0.0 | 85.91 Neigh | 0.0041568 | 0.0041568 | 0.0041568 | 0.0 | 0.76 Comm | 0.018218 | 0.018218 | 0.018218 | 0.0 | 3.34 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.07 Other | | 0.05398 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88506 -127.90452 -127.90452 0.87820581 -3.174503 1.4373153 4.3718051 -127.90452 0 88565 -127.90452 -127.90452 -0.02332922 -0.02450154 -0.019407063 -0.026079058 -127.90452 0 Loop time of 0.0973051 on 1 procs for 59 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 = -127.904518616 -127.904519183 -127.904519183 Force two-norm initial, final = 0.0117497 0.000110695 Force max component initial, final = 0.00898786 5.3615e-05 Final line search alpha, max atom move = 1 5.3615e-05 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080885 | 0.080885 | 0.080885 | 0.0 | 83.13 Neigh | 0.002624 | 0.002624 | 0.002624 | 0.0 | 2.70 Comm | 0.0035443 | 0.0035443 | 0.0035443 | 0.0 | 3.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.07 Other | | 0.01019 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51948 ave 51948 max 51948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51948 Ave neighs/atom = 447.828 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 : 88565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88565 -127.90408 -127.90408 1.0934317 -0.78653538 1.1318786 2.9349519 -127.90408 0 88600 -127.90408 -127.90408 0.0063313369 0.11680651 -0.013781348 -0.084031151 -127.90408 0 88700 -127.90408 -127.90408 3.6474351e-05 3.6357619e-05 2.7022557e-05 4.6042877e-05 -127.90408 0 88800 -127.90408 -127.90408 8.4406783e-08 4.0103919e-07 2.3644417e-07 -3.84263e-07 -127.90408 0 88863 -127.90408 -127.90408 2.6985274e-09 3.9930265e-09 8.3733985e-10 3.2652157e-09 -127.90408 0 Loop time of 0.412489 on 1 procs for 298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.904080278 -127.9040805 -127.9040805 Force two-norm initial, final = 0.00683702 7.05897e-11 Force max component initial, final = 0.00603389 1.8054e-11 Final line search alpha, max atom move = 1 1.8054e-11 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35678 | 0.35678 | 0.35678 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013978 | 0.013978 | 0.013978 | 0.0 | 3.39 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.07 Other | | 0.04135 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88863 -127.90395 -127.90395 0.34896385 -0.2388599 0.36003718 0.92571428 -127.90395 0 88900 -127.90395 -127.90395 0.013841586 0.042486931 -0.012002449 0.011040277 -127.90395 0 89000 -127.90395 -127.90395 0.0023969082 0.009797822 -0.0012797506 -0.0013273469 -127.90395 0 89100 -127.90395 -127.90395 8.1894443e-06 -1.6522095e-05 5.601797e-05 -1.4927542e-05 -127.90395 0 89200 -127.90395 -127.90395 1.273844e-06 6.1054294e-06 -1.3261678e-05 1.0977781e-05 -127.90395 0 89300 -127.90395 -127.90395 -1.6319256e-08 -8.2856051e-09 -4.2200751e-08 1.5285893e-09 -127.90395 0 89400 -127.90395 -127.90395 3.972591e-09 6.4775228e-09 2.4855584e-10 5.1916944e-09 -127.90395 0 89452 -127.90395 -127.90395 2.6488392e-10 2.0232168e-10 4.3335513e-10 1.5897493e-10 -127.90395 0 Loop time of 0.84152 on 1 procs for 589 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 = -127.903946444 -127.903946467 -127.903946467 Force two-norm initial, final = 0.00215283 4.74695e-12 Force max component initial, final = 0.00190316 1.02716e-12 Final line search alpha, max atom move = 1 1.02716e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73073 | 0.73073 | 0.73073 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02799 | 0.02799 | 0.02799 | 0.0 | 3.33 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.07 Other | | 0.08203 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89452 -127.90412 -127.90412 -0.41875288 0.28378612 -0.43058473 -1.10946 -127.90412 0 89500 -127.90412 -127.90412 0.00089600205 -0.0077878938 -1.3735256e-05 0.010489635 -127.90412 0 89600 -127.90412 -127.90412 4.2693866e-05 0.00017596252 0.00011073283 -0.00015861376 -127.90412 0 89700 -127.90412 -127.90412 -1.2542727e-05 -2.0490253e-05 5.357833e-06 -2.249576e-05 -127.90412 0 89800 -127.90412 -127.90412 -4.526305e-08 -3.0564377e-08 -3.1020819e-08 -7.4203953e-08 -127.90412 0 89900 -127.90412 -127.90412 -6.4645778e-09 3.0282649e-09 -1.8434743e-08 -3.9872555e-09 -127.90412 0 89940 -127.90412 -127.90412 1.2268935e-09 -1.8116202e-09 1.8418411e-09 3.6504596e-09 -127.90412 0 Loop time of 0.798223 on 1 procs for 488 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 = -127.904117184 -127.904117214 -127.904117214 Force two-norm initial, final = 0.00257437 9.28003e-12 Force max component initial, final = 0.00228092 7.50491e-12 Final line search alpha, max atom move = 1 7.50491e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68939 | 0.68939 | 0.68939 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023479 | 0.023479 | 0.023479 | 0.0 | 2.94 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.06 Other | | 0.08474 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89940 -127.90459 -127.90459 -1.1855373 0.80624569 -1.2207128 -3.142145 -127.90459 0 90000 -127.90459 -127.90459 0.020752403 -0.09987993 0.02864398 0.13349316 -127.90459 0 90100 -127.90459 -127.90459 0.003711688 0.0017717359 0.0017786764 0.0075846517 -127.90459 0 90200 -127.90459 -127.90459 0.0027708843 0.0039794973 -0.0016574007 0.0059905563 -127.90459 0 90300 -127.90459 -127.90459 0.00098809605 0.00099632872 0.00099793244 0.00097002701 -127.90459 0 90400 -127.90459 -127.90459 1.4269241e-05 4.1876471e-05 -6.7331339e-06 7.664387e-06 -127.90459 0 90464 -127.90459 -127.90459 4.5067995e-07 2.1646142e-07 7.5600885e-07 3.7956957e-07 -127.90459 0 Loop time of 0.773303 on 1 procs for 524 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 = -127.904592346 -127.904592596 -127.904592596 Force two-norm initial, final = 0.00729614 2.69659e-09 Force max component initial, final = 0.00645986 1.55426e-09 Final line search alpha, max atom move = 1 1.55426e-09 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66377 | 0.66377 | 0.66377 | 0.0 | 85.84 Neigh | 0.0020709 | 0.0020709 | 0.0020709 | 0.0 | 0.27 Comm | 0.025952 | 0.025952 | 0.025952 | 0.0 | 3.36 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.07 Other | | 0.08087 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 90464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90464 -127.90538 -127.90538 -0.94627622 3.2156134 -1.5054798 -4.5489622 -127.90538 0 90500 -127.90538 -127.90538 -0.5297575 -0.77877922 -0.17675361 -0.63373966 -127.90538 0 90600 -127.90538 -127.90538 0.0011935639 0.0021187803 0.00037637006 0.0010855412 -127.90538 0 90700 -127.90538 -127.90538 0.00022976235 -0.0026629894 0.0027382304 0.00061404605 -127.90538 0 90800 -127.90538 -127.90538 -0.00016015564 8.3470677e-05 -0.00030478242 -0.00025915518 -127.90538 0 90900 -127.90538 -127.90538 9.0541013e-10 4.60081e-09 1.4164273e-09 -3.3010069e-09 -127.90538 0 90957 -127.90538 -127.90538 9.2511752e-09 4.3195886e-09 8.9803693e-09 1.4453568e-08 -127.90538 0 Loop time of 0.831351 on 1 procs for 493 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 = -127.905375204 -127.90537581 -127.90537581 Force two-norm initial, final = 0.0121263 3.64957e-11 Force max component initial, final = 0.00935208 2.97148e-11 Final line search alpha, max atom move = 1 2.97148e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73186 | 0.73186 | 0.73186 | 0.0 | 88.03 Neigh | 0.002913 | 0.002913 | 0.002913 | 0.0 | 0.35 Comm | 0.024434 | 0.024434 | 0.024434 | 0.0 | 2.94 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.06 Other | | 0.0715 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 90957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90957 -127.90647 -127.90647 -2.7201341 1.840507 -2.8047302 -7.196179 -127.90647 0 91000 -127.90647 -127.90647 0.040943763 0.12582459 0.079051986 -0.082045286 -127.90647 0 91100 -127.90647 -127.90647 -0.00022918616 -0.002574819 -0.00051315426 0.0024004148 -127.90647 0 91200 -127.90647 -127.90647 2.2671682e-05 0.00011600033 -8.756486e-06 -3.9228793e-05 -127.90647 0 91300 -127.90647 -127.90647 8.9223744e-06 -3.1657916e-06 1.7091139e-05 1.2841776e-05 -127.90647 0 91356 -127.90647 -127.90647 2.7058834e-09 2.0570056e-08 2.6630902e-09 -1.5115496e-08 -127.90647 0 Loop time of 0.711025 on 1 procs for 399 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -127.906465152 -127.906466465 -127.906466465 Force two-norm initial, final = 0.0167152 4.41739e-09 Force max component initial, final = 0.0147944 1.17225e-09 Final line search alpha, max atom move = 0.5 5.86125e-10 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58703 | 0.58703 | 0.58703 | 0.0 | 82.56 Neigh | 0.020242 | 0.020242 | 0.020242 | 0.0 | 2.85 Comm | 0.031526 | 0.031526 | 0.031526 | 0.0 | 4.43 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.06 Other | | 0.07173 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 91356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91356 -127.90786 -127.90786 -3.4788714 2.364502 -3.5940702 -9.2070459 -127.90786 0 91400 -127.90786 -127.90786 -0.17451813 -0.28633716 -0.15657609 -0.080641127 -127.90786 0 91500 -127.90786 -127.90786 0.00356013 0.00515204 0.0052336674 0.00029468256 -127.90786 0 91600 -127.90786 -127.90786 0.0012652174 0.002842835 0.00082734355 0.00012547372 -127.90786 0 91700 -127.90786 -127.90786 9.9609383e-06 1.1456709e-05 9.4352526e-06 8.9908538e-06 -127.90786 0 91800 -127.90786 -127.90786 1.6345657e-09 4.4924861e-09 1.0286074e-08 -9.8748629e-09 -127.90786 0 91851 -127.90786 -127.90786 -8.3675884e-09 -3.520248e-08 -4.8423487e-09 1.4942064e-08 -127.90786 0 Loop time of 1.10352 on 1 procs for 495 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 = -127.907857361 -127.907859514 -127.907859514 Force two-norm initial, final = 0.0213952 8.01965e-11 Force max component initial, final = 0.0189284 7.23705e-11 Final line search alpha, max atom move = 1 7.23705e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96688 | 0.96688 | 0.96688 | 0.0 | 87.62 Neigh | 0.0070055 | 0.0070055 | 0.0070055 | 0.0 | 0.63 Comm | 0.025516 | 0.025516 | 0.025516 | 0.0 | 2.31 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.05 Other | | 0.1035 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 91851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91851 -127.90955 -127.90955 -4.2332034 2.8897142 -4.3834497 -11.205875 -127.90955 0 91900 -127.90955 -127.90955 -0.083297448 -0.81176827 0.19455469 0.36732124 -127.90955 0 92000 -127.90955 -127.90955 0.075905632 -0.064758844 0.1501746 0.14230113 -127.90955 0 92100 -127.90955 -127.90955 -0.02429321 0.072590585 -0.091320738 -0.054149478 -127.90955 0 92200 -127.90955 -127.90955 0.09825747 0.12231694 0.088259918 0.084195557 -127.90955 0 92300 -127.90955 -127.90955 -6.62153e-05 -0.00013609443 1.8360886e-05 -8.0912351e-05 -127.90955 0 92400 -127.90955 -127.90955 -1.1682464e-06 -1.4876753e-06 -1.8780332e-06 -1.3903065e-07 -127.90955 0 92500 -127.90955 -127.90955 1.0000728e-09 4.0327929e-10 1.4638743e-09 1.1330647e-09 -127.90955 0 92581 -127.90955 -127.90955 3.9030924e-10 -7.1141021e-10 9.2694165e-10 9.5539629e-10 -127.90955 0 Loop time of 1.04057 on 1 procs for 730 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.909550452 -127.909553645 -127.909553645 Force two-norm initial, final = 0.0260526 3.35297e-12 Force max component initial, final = 0.0230375 1.96414e-12 Final line search alpha, max atom move = 1 1.96414e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8884 | 0.8884 | 0.8884 | 0.0 | 85.38 Neigh | 0.0092821 | 0.0092821 | 0.0092821 | 0.0 | 0.89 Comm | 0.035866 | 0.035866 | 0.035866 | 0.0 | 3.45 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.07 Other | | 0.1061 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 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 : 92581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92581 -127.91154 -127.91154 -4.9821946 3.416498 -5.1729724 -13.190109 -127.91154 0 92600 -127.91155 -127.91155 0.4444457 0.38091609 0.32762048 0.62480052 -127.91155 0 92700 -127.91155 -127.91155 0.00027328051 0.0020873007 -0.0003090752 -0.00095838401 -127.91155 0 92800 -127.91155 -127.91155 1.5613578e-05 1.6051216e-05 1.2966418e-05 1.7823099e-05 -127.91155 0 92894 -127.91155 -127.91155 4.9334658e-09 2.2615074e-09 3.0151225e-09 9.5237675e-09 -127.91155 0 Loop time of 0.888318 on 1 procs for 313 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 = -127.91154279 -127.91154722 -127.91154722 Force two-norm initial, final = 0.0306829 6.73424e-11 Force max component initial, final = 0.0271165 1.95792e-11 Final line search alpha, max atom move = 1 1.95792e-11 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71659 | 0.71659 | 0.71659 | 0.0 | 80.67 Neigh | 0.0076408 | 0.0076408 | 0.0076408 | 0.0 | 0.86 Comm | 0.027715 | 0.027715 | 0.027715 | 0.0 | 3.12 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.04 Other | | 0.136 | | | 15.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 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 : 92894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92894 -127.91383 -127.91383 -5.7248661 3.9452086 -5.962723 -15.157084 -127.91383 0 92900 -127.91384 -127.91384 -3.0116135 -2.3018134 -3.7815235 -2.9515036 -127.91384 0 93000 -127.91384 -127.91384 -0.046503405 -0.071572232 -0.060108477 -0.0078295069 -127.91384 0 93100 -127.91384 -127.91384 -0.00023052691 -6.1627634e-05 -0.00037897803 -0.00025097508 -127.91384 0 93200 -127.91384 -127.91384 -1.9467499e-06 5.7967445e-06 -4.1781438e-07 -1.121918e-05 -127.91384 0 93300 -127.91384 -127.91384 -1.8069535e-07 -4.7725241e-06 4.7351039e-06 -5.0466581e-07 -127.91384 0 93372 -127.91384 -127.91384 -1.6721948e-09 -2.2212936e-09 1.116581e-09 -3.9118718e-09 -127.91384 0 Loop time of 1.51536 on 1 procs for 478 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 = -127.913832402 -127.913838259 -127.913838259 Force two-norm initial, final = 0.0352811 1.14663e-11 Force max component initial, final = 0.0311599 8.04204e-12 Final line search alpha, max atom move = 1 8.04204e-12 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2295 | 1.2295 | 1.2295 | 0.0 | 81.13 Neigh | 0.024426 | 0.024426 | 0.024426 | 0.0 | 1.61 Comm | 0.144 | 0.144 | 0.144 | 0.0 | 9.50 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.04 Other | | 0.1167 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51933 ave 51933 max 51933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51933 Ave neighs/atom = 447.698 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 : 93372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93372 -127.91642 -127.91642 -6.4601871 4.4762031 -6.752763 -17.104001 -127.91642 0 93400 -127.91642 -127.91642 0.30488497 -1.9555715 0.39056291 2.4796635 -127.91642 0 93500 -127.91642 -127.91642 0.053101347 0.083836123 0.05040772 0.025060199 -127.91642 0 93599 -127.91642 -127.91642 -3.9192199e-05 -6.0633214e-05 -1.7218111e-05 -3.9725274e-05 -127.91642 0 Loop time of 0.659918 on 1 procs for 227 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 = -127.916416945 -127.916424413 -127.916424413 Force two-norm initial, final = 0.0398422 1.94328e-07 Force max component initial, final = 0.0351619 1.24646e-07 Final line search alpha, max atom move = 1 1.24646e-07 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58953 | 0.58953 | 0.58953 | 0.0 | 89.33 Neigh | 0.0065079 | 0.0065079 | 0.0065079 | 0.0 | 0.99 Comm | 0.012147 | 0.012147 | 0.012147 | 0.0 | 1.84 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.04 Other | | 0.05142 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93599 -127.91929 -127.91929 -7.1871046 5.0097787 -7.5431431 -19.027949 -127.91929 0 93600 -127.91929 -127.91929 3.1475489 6.795922 2.1023956 0.54432911 -127.91929 0 93700 -127.9193 -127.9193 0.31678264 0.51102895 -0.026029724 0.4653487 -127.9193 0 93800 -127.9193 -127.9193 -0.12314408 -0.16716226 -0.0923878 -0.10988219 -127.9193 0 93900 -127.9193 -127.9193 0.065540565 0.010264472 0.11966389 0.066693336 -127.9193 0 94000 -127.9193 -127.9193 -0.0032038105 -0.0062011352 -0.0062977934 0.0028874972 -127.9193 0 94100 -127.9193 -127.9193 1.8123097e-06 1.754213e-05 -5.0599176e-06 -7.045283e-06 -127.9193 0 94200 -127.9193 -127.9193 1.308004e-06 1.9043115e-06 1.5904395e-06 4.2926086e-07 -127.9193 0 94300 -127.9193 -127.9193 -2.1058213e-09 4.0412906e-10 -8.1385906e-10 -5.9077338e-09 -127.9193 0 94345 -127.9193 -127.9193 2.9588437e-09 4.3291983e-09 2.5479878e-10 4.292534e-09 -127.9193 0 Loop time of 1.19679 on 1 procs for 746 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 = -127.919293684 -127.919302938 -127.919302938 Force two-norm initial, final = 0.0443607 1.33337e-11 Force max component initial, final = 0.0391166 8.89954e-12 Final line search alpha, max atom move = 1 8.89954e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 84.11 Neigh | 0.013158 | 0.013158 | 0.013158 | 0.0 | 1.10 Comm | 0.040614 | 0.040614 | 0.040614 | 0.0 | 3.39 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.1353 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 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 : 94345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94345 -127.92246 -127.92246 -8.9129073 3.3695288 -8.5595333 -21.548717 -127.92246 0 94400 -127.92247 -127.92247 0.92934682 -0.079462868 2.8624182 0.0050850977 -127.92247 0 94500 -127.92247 -127.92247 0.12146827 0.24915192 0.27753037 -0.16227749 -127.92247 0 94600 -127.92247 -127.92247 0.0042718224 0.0071562948 -0.0054348155 0.011093988 -127.92247 0 94700 -127.92247 -127.92247 0.0013228299 0.0014733199 0.0014295948 0.0010655749 -127.92247 0 94773 -127.92247 -127.92247 -1.876099e-05 -1.3585949e-05 -1.7697747e-05 -2.4999275e-05 -127.92247 0 Loop time of 0.730705 on 1 procs for 428 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 = -127.922460096 -127.922471634 -127.922471634 Force two-norm initial, final = 0.0493161 7.56239e-08 Force max component initial, final = 0.0442979 5.13913e-08 Final line search alpha, max atom move = 1 5.13913e-08 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61724 | 0.61724 | 0.61724 | 0.0 | 84.47 Neigh | 0.014625 | 0.014625 | 0.014625 | 0.0 | 2.00 Comm | 0.02459 | 0.02459 | 0.02459 | 0.0 | 3.37 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.07 Other | | 0.07363 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 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 : 94773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94773 -127.92593 -127.92593 -9.6330014 4.9366578 -9.639352 -24.19631 -127.92593 0 94800 -127.92594 -127.92594 1.8559595 1.6876983 4.4191887 -0.5390084 -127.92594 0 94900 -127.92594 -127.92594 -0.19415981 -0.50824406 -0.092849355 0.018613979 -127.92594 0 95000 -127.92594 -127.92594 0.00025068587 0.00023645204 -0.0019917391 0.0025073447 -127.92594 0 95046 -127.92594 -127.92594 -0.0088916361 -0.0065612523 -0.012988017 -0.0071256386 -127.92594 0 Loop time of 0.477611 on 1 procs for 273 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 = -127.92592579 -127.925939684 -127.925939684 Force two-norm initial, final = 0.0557113 3.53269e-05 Force max component initial, final = 0.0497397 2.66986e-05 Final line search alpha, max atom move = 1 2.66986e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40565 | 0.40565 | 0.40565 | 0.0 | 84.93 Neigh | 0.013491 | 0.013491 | 0.013491 | 0.0 | 2.82 Comm | 0.01521 | 0.01521 | 0.01521 | 0.0 | 3.18 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.06 Other | | 0.04289 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 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 : 95046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95046 -127.92968 -127.92968 -8.3305185 9.391957 -9.8825247 -24.500988 -127.92968 0 95100 -127.9297 -127.9297 1.2819306 -0.52574659 2.8659659 1.5055724 -127.9297 0 95200 -127.9297 -127.9297 -0.17441906 0.048079149 -0.2410337 -0.33030264 -127.9297 0 95300 -127.9297 -127.9297 -0.11110873 -0.06173622 -0.13507754 -0.13651244 -127.9297 0 95400 -127.9297 -127.9297 -0.014062223 -0.011193121 -0.020297356 -0.010696192 -127.9297 0 95500 -127.9297 -127.9297 -5.2391108e-05 6.9469316e-05 -0.00012741277 -9.9229874e-05 -127.9297 0 95600 -127.9297 -127.9297 -5.1997245e-08 -1.0817909e-07 -3.0824374e-08 -1.698827e-08 -127.9297 0 95662 -127.9297 -127.9297 -6.1639202e-10 -1.4627993e-09 4.5475486e-11 -4.3185225e-10 -127.9297 0 Loop time of 1.0067 on 1 procs for 616 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 = -127.929682775 -127.929698207 -127.929698207 Force two-norm initial, final = 0.0589368 5.49776e-12 Force max component initial, final = 0.050365 3.00689e-12 Final line search alpha, max atom move = 1 3.00689e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85743 | 0.85743 | 0.85743 | 0.0 | 85.17 Neigh | 0.014979 | 0.014979 | 0.014979 | 0.0 | 1.49 Comm | 0.0342 | 0.0342 | 0.0342 | 0.0 | 3.40 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.07 Other | | 0.09926 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95662 -127.93372 -127.93372 -10.010931 7.1367626 -10.716932 -26.452623 -127.93372 0 95700 -127.93373 -127.93373 -1.2226137 -2.1747443 -1.4519584 -0.041138563 -127.93373 0 95800 -127.93373 -127.93373 -0.049180838 -0.051526154 0.029979223 -0.12599558 -127.93373 0 95900 -127.93373 -127.93373 -0.0091755136 -0.010118853 0.0072319906 -0.024639678 -127.93373 0 96000 -127.93373 -127.93373 -0.00032583654 -0.00056948129 0.00044745435 -0.00085548269 -127.93373 0 96100 -127.93373 -127.93373 -1.8995522e-08 4.3633342e-07 -5.4869976e-07 5.5379779e-08 -127.93373 0 96200 -127.93373 -127.93373 2.5609595e-09 1.8647549e-09 3.3669308e-09 2.4511929e-09 -127.93373 0 96252 -127.93373 -127.93373 8.0225255e-10 8.9905945e-10 9.3926403e-10 5.6843417e-10 -127.93373 0 Loop time of 1.08479 on 1 procs for 590 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 = -127.93371644 -127.933734406 -127.933734406 Force two-norm initial, final = 0.0619215 4.0202e-12 Force max component initial, final = 0.0543758 1.93071e-12 Final line search alpha, max atom move = 1 1.93071e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90417 | 0.90417 | 0.90417 | 0.0 | 83.35 Neigh | 0.012676 | 0.012676 | 0.012676 | 0.0 | 1.17 Comm | 0.033763 | 0.033763 | 0.033763 | 0.0 | 3.11 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.06 Other | | 0.1334 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 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 : 96252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96252 -127.93802 -127.93802 -10.676604 7.6892702 -11.508384 -28.210697 -127.93802 0 96300 -127.93804 -127.93804 0.02047818 0.0065692576 0.11610252 -0.061237233 -127.93804 0 96400 -127.93804 -127.93804 0.089122413 -0.18214082 0.21053308 0.23897499 -127.93804 0 96500 -127.93804 -127.93804 0.0018613693 0.014867214 -0.0040776416 -0.0052054648 -127.93804 0 96600 -127.93804 -127.93804 -0.0003446756 0.012147657 -0.0054688532 -0.0077128304 -127.93804 0 96700 -127.93804 -127.93804 1.0805102e-07 3.8842212e-07 -6.0648221e-08 -3.6208248e-09 -127.93804 0 96800 -127.93804 -127.93804 2.2102646e-10 8.0971265e-11 9.2364303e-10 -3.4153493e-10 -127.93804 0 96900 -127.93804 -127.93804 1.762408e-09 -3.5449416e-09 8.7489378e-09 8.3227862e-11 -127.93804 0 96925 -127.93804 -127.93804 -1.5861553e-09 -1.2817935e-09 -1.3820843e-09 -2.0945882e-09 -127.93804 0 Loop time of 1.20991 on 1 procs for 673 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 = -127.938021648 -127.938042522 -127.938042522 Force two-norm initial, final = 0.066134 7.15678e-12 Force max component initial, final = 0.0579884 4.30554e-12 Final line search alpha, max atom move = 1 4.30554e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96519 | 0.96519 | 0.96519 | 0.0 | 79.77 Neigh | 0.040791 | 0.040791 | 0.040791 | 0.0 | 3.37 Comm | 0.065886 | 0.065886 | 0.065886 | 0.0 | 5.45 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.06 Other | | 0.1372 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51965 ave 51965 max 51965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51965 Ave neighs/atom = 447.974 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 : 96925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96925 -127.94261 -127.94261 -12.348029 6.8202125 -12.531035 -31.333264 -127.94261 0 97000 -127.94263 -127.94263 0.12652364 0.13726989 0.089485876 0.15281515 -127.94263 0 97100 -127.94263 -127.94263 -0.17879034 -0.037146049 -0.18041323 -0.31881175 -127.94263 0 97200 -127.94263 -127.94263 0.00023748826 0.023238275 -0.018044058 -0.004481752 -127.94263 0 97300 -127.94263 -127.94263 0.0017449585 0.0018829899 0.0017681395 0.001583746 -127.94263 0 97400 -127.94263 -127.94263 1.2426881e-07 -1.0316032e-06 -5.5085533e-07 1.955265e-06 -127.94263 0 97462 -127.94263 -127.94263 -1.3224536e-09 8.441622e-10 -5.1933823e-10 -4.2921847e-09 -127.94263 0 Loop time of 0.796633 on 1 procs for 537 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.942606679 -127.942630509 -127.942630509 Force two-norm initial, final = 0.0723559 1.45716e-11 Force max component initial, final = 0.0644054 8.8226e-12 Final line search alpha, max atom move = 1 8.8226e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66661 | 0.66661 | 0.66661 | 0.0 | 83.68 Neigh | 0.021017 | 0.021017 | 0.021017 | 0.0 | 2.64 Comm | 0.028614 | 0.028614 | 0.028614 | 0.0 | 3.59 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.07 Other | | 0.07971 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 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 : 97462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97462 -127.94745 -127.94745 -11.470824 9.9974705 -13.098547 -31.311395 -127.94745 0 97500 -127.94748 -127.94748 -0.301355 -0.40332477 -0.24644273 -0.25429751 -127.94748 0 97600 -127.94748 -127.94748 0.0083224143 0.051489435 -0.020598276 -0.0059239158 -127.94748 0 97700 -127.94748 -127.94748 -0.013961155 -0.0094162085 -0.029202461 -0.0032647955 -127.94748 0 97800 -127.94748 -127.94748 0.0057296459 -0.0089790439 0.030691336 -0.0045233545 -127.94748 0 97900 -127.94748 -127.94748 -8.6237392e-07 -2.5335835e-06 4.0879343e-06 -4.1414726e-06 -127.94748 0 98000 -127.94748 -127.94748 7.1809784e-09 2.8309395e-09 9.9012611e-09 8.8107345e-09 -127.94748 0 98001 -127.94748 -127.94748 -5.5286703e-10 3.6898409e-10 5.1251569e-10 -2.5401009e-09 -127.94748 0 Loop time of 0.828664 on 1 procs for 539 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 = -127.94745451 -127.947480044 -127.947480044 Force two-norm initial, final = 0.0744423 1.01436e-11 Force max component initial, final = 0.0643587 5.22106e-12 Final line search alpha, max atom move = 1 5.22106e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69768 | 0.69768 | 0.69768 | 0.0 | 84.19 Neigh | 0.01797 | 0.01797 | 0.01797 | 0.0 | 2.17 Comm | 0.030098 | 0.030098 | 0.030098 | 0.0 | 3.63 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.07 Other | | 0.08219 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 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 : 98001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98001 -127.95255 -127.95255 -12.58606 9.3590706 -13.887539 -33.229712 -127.95255 0 98100 -127.95258 -127.95258 1.425465 2.0700798 0.514663 1.6916523 -127.95258 0 98200 -127.95258 -127.95258 -0.0069801308 -0.041436157 0.093938977 -0.073443213 -127.95258 0 98300 -127.95258 -127.95258 0.028296592 0.0042366244 0.033890394 0.046762758 -127.95258 0 98400 -127.95258 -127.95258 -0.00046551236 -0.0004401866 -0.00042008334 -0.00053626714 -127.95258 0 98500 -127.95258 -127.95258 2.1433841e-05 2.9658486e-05 2.3520191e-05 1.1122844e-05 -127.95258 0 98600 -127.95258 -127.95258 -1.9179845e-08 -4.7295388e-08 -1.1762542e-08 1.5183953e-09 -127.95258 0 98658 -127.95258 -127.95258 -1.4101993e-08 1.2305105e-08 -2.2618197e-08 -3.1992886e-08 -127.95258 0 Loop time of 1.2724 on 1 procs for 657 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 = -127.952554447 -127.952582954 -127.952582954 Force two-norm initial, final = 0.0782967 8.84244e-11 Force max component initial, final = 0.0683 6.57582e-11 Final line search alpha, max atom move = 1 6.57582e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0342 | 1.0342 | 1.0342 | 0.0 | 81.28 Neigh | 0.023537 | 0.023537 | 0.023537 | 0.0 | 1.85 Comm | 0.049012 | 0.049012 | 0.049012 | 0.0 | 3.85 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.06 Other | | 0.1648 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 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 : 98658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98658 -127.9579 -127.9579 -12.169352 11.573071 -14.675808 -33.405319 -127.9579 0 98700 -127.95793 -127.95793 1.2884754 0.79845053 -0.11809633 3.1850721 -127.95793 0 98800 -127.95793 -127.95793 0.37927786 0.76291422 0.18720132 0.18771805 -127.95793 0 98900 -127.95793 -127.95793 0.00028052909 -0.14488247 -0.10273038 0.24845444 -127.95793 0 99000 -127.95793 -127.95793 -0.022032199 -0.086115498 0.014998425 0.0050204744 -127.95793 0 99100 -127.95793 -127.95793 -0.00078313795 -0.00051139152 -0.0007158442 -0.0011221781 -127.95793 0 99200 -127.95793 -127.95793 4.2221018e-08 1.9302143e-08 5.4434521e-08 5.2926389e-08 -127.95793 0 99289 -127.95793 -127.95793 2.985553e-09 6.0515146e-09 7.8506243e-09 -4.9454798e-09 -127.95793 0 Loop time of 0.933751 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.957902026 -127.957932504 -127.957932504 Force two-norm initial, final = 0.0805956 3.08932e-11 Force max component initial, final = 0.0686591 1.61354e-11 Final line search alpha, max atom move = 1 1.61354e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7785 | 0.7785 | 0.7785 | 0.0 | 83.37 Neigh | 0.027433 | 0.027433 | 0.027433 | 0.0 | 2.94 Comm | 0.033676 | 0.033676 | 0.033676 | 0.0 | 3.61 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.07 Other | | 0.09332 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 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 : 99289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99289 -127.96348 -127.96348 -13.740798 10.502913 -15.459332 -36.265975 -127.96348 0 99300 -127.96351 -127.96351 13.045749 11.919637 23.564844 3.6527669 -127.96351 0 99400 -127.96352 -127.96352 -0.98801696 -0.79092174 -0.88203853 -1.2910906 -127.96352 0 99500 -127.96352 -127.96352 -0.067045903 -0.22651967 0.26288071 -0.23749875 -127.96352 0 99600 -127.96352 -127.96352 0.34606397 0.38399273 0.45366081 0.20053836 -127.96352 0 99700 -127.96352 -127.96352 -0.020091962 -0.0048437392 -0.033936014 -0.021496133 -127.96352 0 99780 -127.96352 -127.96352 -1.1344067e-05 -5.5546557e-05 6.5970891e-05 -4.4456536e-05 -127.96352 0 Loop time of 0.743063 on 1 procs for 491 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 = -127.963484827 -127.963518904 -127.963518904 Force two-norm initial, final = 0.0858285 2.64646e-07 Force max component initial, final = 0.0745368 1.35586e-07 Final line search alpha, max atom move = 1 1.35586e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61657 | 0.61657 | 0.61657 | 0.0 | 82.98 Neigh | 0.027401 | 0.027401 | 0.027401 | 0.0 | 3.69 Comm | 0.026472 | 0.026472 | 0.026472 | 0.0 | 3.56 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.07 Other | | 0.072 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99780 -127.96929 -127.96929 -14.275765 11.089238 -16.242639 -37.673895 -127.96929 0 99800 -127.96932 -127.96932 1.8066161 1.6613141 2.1552403 1.6032939 -127.96932 0 99900 -127.96933 -127.96933 0.081888272 0.047199571 0.32656921 -0.12810396 -127.96933 0 100000 -127.96933 -127.96933 0.05065689 0.13002203 0.065182341 -0.043233701 -127.96933 0 100100 -127.96933 -127.96933 0.053077503 0.071017679 0.078717389 0.0094974417 -127.96933 0 100200 -127.96933 -127.96933 -0.016302754 -0.0047340386 -0.027927869 -0.016246353 -127.96933 0 100300 -127.96933 -127.96933 -1.5544439e-05 -8.3910366e-06 -2.3648503e-05 -1.4593778e-05 -127.96933 0 100400 -127.96933 -127.96933 -7.8957756e-07 7.1995111e-06 3.3631063e-06 -1.293135e-05 -127.96933 0 100500 -127.96933 -127.96933 1.334416e-08 -2.8399358e-07 1.6696446e-07 1.5706161e-07 -127.96933 0 100521 -127.96933 -127.96933 2.9866881e-09 -4.8766747e-08 -1.43984e-08 7.2125211e-08 -127.96933 0 Loop time of 1.59515 on 1 procs for 741 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 = -127.969292053 -127.969328904 -127.969328904 Force two-norm initial, final = 0.0893948 1.83767e-10 Force max component initial, final = 0.0774281 1.48234e-10 Final line search alpha, max atom move = 1 1.48234e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2961 | 1.2961 | 1.2961 | 0.0 | 81.25 Neigh | 0.051224 | 0.051224 | 0.051224 | 0.0 | 3.21 Comm | 0.098941 | 0.098941 | 0.098941 | 0.0 | 6.20 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.05 Other | | 0.1478 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 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 : 100521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100521 -127.97531 -127.97531 -14.780738 11.682352 -17.022578 -39.001987 -127.97531 0 100600 -127.97535 -127.97535 -0.33601701 -0.22935967 -0.31582491 -0.46286646 -127.97535 0 100700 -127.97535 -127.97535 -0.0066937476 -0.022999743 0.0031897991 -0.0002712985 -127.97535 0 100800 -127.97535 -127.97535 -0.015743295 -0.0015567099 -0.031688132 -0.013985042 -127.97535 0 100900 -127.97535 -127.97535 0.0046396202 0.036948361 0.028673215 -0.051702714 -127.97535 0 101000 -127.97535 -127.97535 -6.984619e-07 -2.2266512e-05 4.0712538e-05 -2.0541412e-05 -127.97535 0 101100 -127.97535 -127.97535 -5.5771731e-08 -1.6874415e-08 -9.0821634e-08 -5.9619145e-08 -127.97535 0 101200 -127.97535 -127.97535 -5.3091614e-09 -3.5571946e-09 -9.9002655e-09 -2.470024e-09 -127.97535 0 101258 -127.97535 -127.97535 2.5671638e-09 3.4775037e-09 2.2019194e-09 2.0220682e-09 -127.97535 0 Loop time of 1.54514 on 1 procs for 737 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 = -127.975311529 -127.975351111 -127.975351111 Force two-norm initial, final = 0.0928142 1.24897e-11 Force max component initial, final = 0.0801552 7.14649e-12 Final line search alpha, max atom move = 1 7.14649e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2771 | 1.2771 | 1.2771 | 0.0 | 82.65 Neigh | 0.038165 | 0.038165 | 0.038165 | 0.0 | 2.47 Comm | 0.072205 | 0.072205 | 0.072205 | 0.0 | 4.67 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.1565 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51957 ave 51957 max 51957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51957 Ave neighs/atom = 447.905 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 : 101258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101258 -127.98153 -127.98153 -15.252917 12.282327 -17.798047 -40.24303 -127.98153 0 101300 -127.98157 -127.98157 -0.74226198 -1.1941982 -1.7041941 0.67160638 -127.98157 0 101400 -127.98157 -127.98157 -0.18754438 0.025836322 -0.045942544 -0.54252693 -127.98157 0 101500 -127.98157 -127.98157 -0.00091954278 -0.0003316585 -0.00065953919 -0.0017674306 -127.98157 0 101600 -127.98157 -127.98157 -3.877425e-06 -6.2699654e-06 -3.7480357e-06 -1.6142738e-06 -127.98157 0 101651 -127.98157 -127.98157 2.9257782e-08 2.3938708e-06 -1.8283449e-06 -4.7775248e-07 -127.98157 0 Loop time of 0.650766 on 1 procs for 393 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 = -127.981530689 -127.981572926 -127.981572926 Force two-norm initial, final = 0.0960734 1.01032e-08 Force max component initial, final = 0.0827031 4.91939e-09 Final line search alpha, max atom move = 1 4.91939e-09 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53551 | 0.53551 | 0.53551 | 0.0 | 82.29 Neigh | 0.028777 | 0.028777 | 0.028777 | 0.0 | 4.42 Comm | 0.023068 | 0.023068 | 0.023068 | 0.0 | 3.54 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.06 Other | | 0.0629 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 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 : 101651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101651 -127.98794 -127.98794 -15.68925 12.889424 -18.568079 -41.389095 -127.98794 0 101700 -127.98798 -127.98798 0.38274235 0.82431106 -0.5575328 0.88144879 -127.98798 0 101800 -127.98798 -127.98798 -0.50867604 -0.20054909 -0.71824313 -0.60723589 -127.98798 0 101900 -127.98798 -127.98798 -0.22371186 -0.32086069 -0.019842283 -0.33043262 -127.98798 0 102000 -127.98798 -127.98798 -0.0011502984 0.0018119752 -0.0082860055 0.0030231351 -127.98798 0 102100 -127.98798 -127.98798 -3.7424677e-06 -3.7083373e-06 -3.6319502e-06 -3.8871158e-06 -127.98798 0 102200 -127.98798 -127.98798 -1.9778354e-08 -1.2708626e-07 -8.7858886e-10 6.8629783e-08 -127.98798 0 102269 -127.98798 -127.98798 -1.0977831e-10 4.6739474e-10 1.0569729e-09 -1.8537026e-09 -127.98798 0 Loop time of 1.29205 on 1 procs for 618 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 = -127.987935667 -127.98798045 -127.98798045 Force two-norm initial, final = 0.0991582 5.3349e-12 Force max component initial, final = 0.0850557 3.80943e-12 Final line search alpha, max atom move = 1 3.80943e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0777 | 1.0777 | 1.0777 | 0.0 | 83.41 Neigh | 0.02757 | 0.02757 | 0.02757 | 0.0 | 2.13 Comm | 0.036037 | 0.036037 | 0.036037 | 0.0 | 2.79 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.1499 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 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 : 102269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102269 -127.99451 -127.99451 -17.094965 13.124711 -21.362168 -43.047439 -127.99451 0 102300 -127.99456 -127.99456 -1.0091594 -1.6749917 -1.5174779 0.16499139 -127.99456 0 102400 -127.99456 -127.99456 0.013033629 0.027809738 0.0073323207 0.0039588294 -127.99456 0 102500 -127.99456 -127.99456 -7.493124e-05 -9.936627e-05 -8.0710014e-05 -4.4717437e-05 -127.99456 0 102523 -127.99456 -127.99456 4.5334483e-05 7.252909e-05 1.3858338e-05 4.9616022e-05 -127.99456 0 Loop time of 0.43088 on 1 procs for 254 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.994511371 -127.994559296 -127.994559296 Force two-norm initial, final = 0.104627 2.64925e-07 Force max component initial, final = 0.0884607 1.49036e-07 Final line search alpha, max atom move = 1 1.49036e-07 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33885 | 0.33885 | 0.33885 | 0.0 | 78.64 Neigh | 0.032371 | 0.032371 | 0.032371 | 0.0 | 7.51 Comm | 0.016401 | 0.016401 | 0.016401 | 0.0 | 3.81 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.07 Other | | 0.04286 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 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 : 102523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102523 -128.00125 -128.00125 -16.446192 14.128797 -20.098231 -43.369141 -128.00125 0 102600 -128.00129 -128.00129 -0.75548538 -2.118956 -0.49042938 0.34292924 -128.00129 0 102700 -128.0013 -128.0013 -0.0021105622 -0.011056414 0.0027360442 0.001988683 -128.0013 0 102800 -128.0013 -128.0013 1.0215416e-05 1.407435e-05 -8.8221298e-05 0.0001047932 -128.0013 0 102900 -128.0013 -128.0013 -2.0795898e-07 -5.4206921e-06 5.4001005e-06 -6.0328532e-07 -128.0013 0 102937 -128.0013 -128.0013 -5.5715328e-09 -2.2719048e-08 -8.6129736e-09 1.4617424e-08 -128.0013 0 Loop time of 0.718398 on 1 procs for 414 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 = -128.001245613 -128.001295027 -128.001295027 Force two-norm initial, final = 0.104767 5.84952e-11 Force max component initial, final = 0.0891185 4.66825e-11 Final line search alpha, max atom move = 1 4.66825e-11 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58389 | 0.58389 | 0.58389 | 0.0 | 81.28 Neigh | 0.025557 | 0.025557 | 0.025557 | 0.0 | 3.56 Comm | 0.025347 | 0.025347 | 0.025347 | 0.0 | 3.53 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.06 Other | | 0.08303 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51973 ave 51973 max 51973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51973 Ave neighs/atom = 448.043 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 : 102937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102937 -128.00811 -128.00811 -16.754615 14.757989 -20.844357 -44.177477 -128.00811 0 103000 -128.00816 -128.00816 -3.8237112 -6.2662406 -5.1509217 -0.053971384 -128.00816 0 103100 -128.00817 -128.00817 -0.66945128 -0.42788345 -0.79981153 -0.78065886 -128.00817 0 103200 -128.00817 -128.00817 -0.034096689 -0.025147149 -0.043619246 -0.033523672 -128.00817 0 103300 -128.00817 -128.00817 -0.045411068 0.0028311841 -0.039337798 -0.099726591 -128.00817 0 103400 -128.00817 -128.00817 -1.6696704e-07 6.3820781e-05 1.4858461e-05 -7.9180143e-05 -128.00817 0 103500 -128.00817 -128.00817 4.4205639e-08 1.1824641e-07 3.0661505e-08 -1.6290992e-08 -128.00817 0 103588 -128.00817 -128.00817 7.8968917e-10 8.4856351e-10 6.5676956e-10 8.6373446e-10 -128.00817 0 Loop time of 1.09439 on 1 procs for 651 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 = -128.008114513 -128.008165926 -128.008165926 Force two-norm initial, final = 0.107235 4.6796e-12 Force max component initial, final = 0.0907764 1.77483e-12 Final line search alpha, max atom move = 1 1.77483e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91395 | 0.91395 | 0.91395 | 0.0 | 83.51 Neigh | 0.032001 | 0.032001 | 0.032001 | 0.0 | 2.92 Comm | 0.03811 | 0.03811 | 0.03811 | 0.0 | 3.48 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.07 Other | | 0.1094 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52037 ave 52037 max 52037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52037 Ave neighs/atom = 448.595 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 : 103588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103588 -128.0151 -128.0151 -17.012731 15.39464 -21.579328 -44.853506 -128.0151 0 103600 -128.01514 -128.01514 -6.8655622 -10.204838 -12.765321 2.3734731 -128.01514 0 103700 -128.01515 -128.01515 -0.13511576 -0.071083426 0.85849069 -1.1927545 -128.01515 0 103800 -128.01515 -128.01515 0.018728457 -0.23298575 0.15191197 0.13725915 -128.01515 0 103900 -128.01515 -128.01515 -0.09084989 -0.065601044 -0.1346829 -0.072265725 -128.01515 0 104000 -128.01515 -128.01515 -0.0010278251 -0.00069964321 -0.0013600662 -0.0010237658 -128.01515 0 104100 -128.01515 -128.01515 -8.8305438e-07 -1.3461239e-05 -4.5344888e-06 1.5346564e-05 -128.01515 0 104200 -128.01515 -128.01515 8.8483016e-08 1.3171923e-07 7.3419585e-08 6.0310235e-08 -128.01515 0 104218 -128.01515 -128.01515 -2.3560981e-10 -5.8125703e-09 -1.1003517e-08 1.6109258e-08 -128.01515 0 Loop time of 1.09235 on 1 procs for 630 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 = -128.015098669 -128.015151819 -128.015151819 Force two-norm initial, final = 0.109463 5.52629e-11 Force max component initial, final = 0.0921623 3.31006e-11 Final line search alpha, max atom move = 1 3.31006e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88156 | 0.88156 | 0.88156 | 0.0 | 80.70 Neigh | 0.066437 | 0.066437 | 0.066437 | 0.0 | 6.08 Comm | 0.037491 | 0.037491 | 0.037491 | 0.0 | 3.43 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.07 Other | | 0.1059 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 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 : 104218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104218 -128.02218 -128.02218 -17.216402 16.038549 -22.301284 -45.386473 -128.02218 0 104300 -128.02223 -128.02223 -0.32248323 -0.76445798 1.4430137 -1.6460054 -128.02223 0 104400 -128.02223 -128.02223 -0.28988643 -0.74425777 0.083285883 -0.2086874 -128.02223 0 104500 -128.02223 -128.02223 -0.10118781 -0.37494927 0.10311894 -0.031733104 -128.02223 0 104600 -128.02223 -128.02223 0.057066126 0.1787222 -0.2899481 0.28242428 -128.02223 0 104700 -128.02223 -128.02223 0.0076053617 0.0085295887 0.0064671095 0.0078193868 -128.02223 0 104800 -128.02223 -128.02223 0.00021107018 0.0014563245 -0.00072135753 -0.00010175649 -128.02223 0 104900 -128.02223 -128.02223 3.4441854e-05 8.5699117e-05 4.7541242e-05 -2.9914799e-05 -128.02223 0 105000 -128.02223 -128.02223 2.3192298e-09 3.5810594e-09 1.1651143e-08 -8.2745129e-09 -128.02223 0 105022 -128.02223 -128.02223 3.8654827e-10 -1.2295115e-10 5.5774188e-10 7.2485408e-10 -128.02223 0 Loop time of 1.16514 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.022176105 -128.022230689 -128.022230689 Force two-norm initial, final = 0.111432 2.23448e-12 Force max component initial, final = 0.093254 1.48935e-12 Final line search alpha, max atom move = 1 1.48935e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97714 | 0.97714 | 0.97714 | 0.0 | 83.86 Neigh | 0.030077 | 0.030077 | 0.030077 | 0.0 | 2.58 Comm | 0.041738 | 0.041738 | 0.041738 | 0.0 | 3.58 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.07 Other | | 0.1152 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52052 ave 52052 max 52052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52052 Ave neighs/atom = 448.724 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105022 -128.02932 -128.02932 -17.361221 16.68948 -23.008152 -45.764991 -128.02932 0 105100 -128.02938 -128.02938 -0.38501106 -0.030588242 -0.41763502 -0.70680991 -128.02938 0 105200 -128.02938 -128.02938 0.041213622 0.10932799 0.053436682 -0.039123803 -128.02938 0 105300 -128.02938 -128.02938 0.002742503 -0.0022858223 0.022554287 -0.012040956 -128.02938 0 105391 -128.02938 -128.02938 0.0019732671 0.0029033334 0.0010179662 0.0019985016 -128.02938 0 Loop time of 0.577381 on 1 procs for 369 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 = -128.029322895 -128.029378569 -128.029378569 Force two-norm initial, final = 0.113125 1.37384e-05 Force max component initial, final = 0.0940284 5.9648e-06 Final line search alpha, max atom move = 1 5.9648e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47039 | 0.47039 | 0.47039 | 0.0 | 81.47 Neigh | 0.027859 | 0.027859 | 0.027859 | 0.0 | 4.83 Comm | 0.021083 | 0.021083 | 0.021083 | 0.0 | 3.65 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.07 Other | | 0.05758 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52052 ave 52052 max 52052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52052 Ave neighs/atom = 448.724 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 : 105391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105391 -128.03652 -128.03652 -18.451484 16.80612 -23.753374 -48.407199 -128.03652 0 105400 -128.03655 -128.03655 -2.9171701 -1.961566 -2.3517354 -4.438209 -128.03655 0 105500 -128.03657 -128.03657 4.7028007 6.6905849 4.7648926 2.6529246 -128.03657 0 105600 -128.03657 -128.03657 -0.025399281 -0.043311606 -0.0096735729 -0.023212664 -128.03657 0 105700 -128.03657 -128.03657 0.0016638521 0.0028728641 -0.00026891977 0.0023876118 -128.03657 0 105800 -128.03657 -128.03657 -0.00073774916 -0.0010165463 -0.001032805 -0.00016389617 -128.03657 0 105900 -128.03657 -128.03657 -7.4792458e-06 -7.386271e-06 -8.6565953e-06 -6.3948712e-06 -128.03657 0 105976 -128.03657 -128.03657 -8.473355e-09 1.3831056e-09 -4.6096629e-08 1.9293458e-08 -128.03657 0 Loop time of 0.865167 on 1 procs for 585 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.036515428 -128.0365733 -128.0365733 Force two-norm initial, final = 0.118424 2.46574e-10 Force max component initial, final = 0.0994534 9.47042e-11 Final line search alpha, max atom move = 1 9.47042e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71357 | 0.71357 | 0.71357 | 0.0 | 82.48 Neigh | 0.034036 | 0.034036 | 0.034036 | 0.0 | 3.93 Comm | 0.031785 | 0.031785 | 0.031785 | 0.0 | 3.67 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.06 Other | | 0.08511 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52052 ave 52052 max 52052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52052 Ave neighs/atom = 448.724 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 : 105976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105976 -128.04373 -128.04373 -17.463051 18.015946 -24.373062 -46.032037 -128.04373 0 106000 -128.04378 -128.04378 5.9414713 14.185299 -0.65909583 4.298211 -128.04378 0 106100 -128.04378 -128.04378 0.085709429 1.0275781 0.25685738 -1.0273072 -128.04378 0 106200 -128.04378 -128.04378 -0.061031885 -0.019483334 -0.023801521 -0.1398108 -128.04378 0 106300 -128.04378 -128.04378 -0.037263845 -0.039885351 -0.053961189 -0.017944997 -128.04378 0 106399 -128.04378 -128.04378 0.0029170286 0.012242019 0.0033649238 -0.0068558565 -128.04378 0 Loop time of 0.616736 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.043727996 -128.043784679 -128.043784679 Force two-norm initial, final = 0.11565 3.08448e-05 Force max component initial, final = 0.09457 2.51489e-05 Final line search alpha, max atom move = 1 2.51489e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50842 | 0.50842 | 0.50842 | 0.0 | 82.44 Neigh | 0.025798 | 0.025798 | 0.025798 | 0.0 | 4.18 Comm | 0.022625 | 0.022625 | 0.022625 | 0.0 | 3.67 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.08 Other | | 0.05932 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52052 ave 52052 max 52052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52052 Ave neighs/atom = 448.724 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106399 -128.05092 -128.05092 -17.399911 18.697604 -25.016935 -45.880402 -128.05092 0 106400 -128.05093 -128.05093 9.1252149 19.278977 4.0212146 4.0754527 -128.05093 0 106500 -128.05098 -128.05098 -0.1303561 0.31691097 0.25820042 -0.96617968 -128.05098 0 106600 -128.05098 -128.05098 0.16911758 0.34587121 0.1431563 0.018325241 -128.05098 0 106700 -128.05098 -128.05098 -0.18455449 -0.23123663 0.0060644633 -0.32849131 -128.05098 0 106800 -128.05098 -128.05098 -0.0041063078 -0.017854308 -0.028445448 0.033980832 -128.05098 0 106900 -128.05098 -128.05098 -2.8755893e-05 -2.3794113e-05 -3.2082941e-05 -3.0390625e-05 -128.05098 0 106955 -128.05098 -128.05098 6.8435156e-07 3.5849197e-07 1.0938733e-06 6.0068937e-07 -128.05098 0 Loop time of 0.80584 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.050923993 -128.0509805 -128.0509805 Force two-norm initial, final = 0.116415 2.90619e-09 Force max component initial, final = 0.0942551 2.24718e-09 Final line search alpha, max atom move = 1 2.24718e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67542 | 0.67542 | 0.67542 | 0.0 | 83.82 Neigh | 0.021132 | 0.021132 | 0.021132 | 0.0 | 2.62 Comm | 0.02897 | 0.02897 | 0.02897 | 0.0 | 3.59 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.07 Other | | 0.07958 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52052 ave 52052 max 52052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52052 Ave neighs/atom = 448.724 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106955 -128.05808 -128.05808 -16.763175 19.259665 -27.057019 -42.492171 -128.05808 0 107000 -128.05813 -128.05813 -0.0013623041 0.13987409 -1.7314309 1.5874699 -128.05813 0 107100 -128.05813 -128.05813 -0.49017552 0.31771835 -1.4250381 -0.36320684 -128.05813 0 107200 -128.05813 -128.05813 -0.39940166 -0.57462862 -0.23331211 -0.39026426 -128.05813 0 107300 -128.05813 -128.05813 -0.30815214 -0.12966147 -0.065056029 -0.72973892 -128.05813 0 107400 -128.05813 -128.05813 -0.077966803 -0.034212982 -0.064525878 -0.13516155 -128.05813 0 107500 -128.05813 -128.05813 0.015257052 0.023474337 0.016652838 0.0056439824 -128.05813 0 107600 -128.05813 -128.05813 -0.01323626 -0.00036975422 -0.021245875 -0.018093151 -128.05813 0 107648 -128.05813 -128.05813 0.0024993179 0.00040467935 0.0043369632 0.002756311 -128.05813 0 Loop time of 1.13762 on 1 procs for 693 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 = -128.05807564 -128.05813161 -128.05813161 Force two-norm initial, final = 0.113221 1.18561e-05 Force max component initial, final = 0.0872913 8.90925e-06 Final line search alpha, max atom move = 1 8.90925e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95534 | 0.95534 | 0.95534 | 0.0 | 83.98 Neigh | 0.032053 | 0.032053 | 0.032053 | 0.0 | 2.82 Comm | 0.036682 | 0.036682 | 0.036682 | 0.0 | 3.22 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.07 Other | | 0.1126 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7624 ave 7624 max 7624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52036 ave 52036 max 52036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52036 Ave neighs/atom = 448.586 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 : 107648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107648 -128.06515 -128.06515 -15.538313 20.94869 -26.243859 -41.319768 -128.06515 0 107700 -128.0652 -128.0652 0.46003002 0.43786484 0.34070357 0.60152167 -128.0652 0 107800 -128.06521 -128.06521 -0.025187243 -0.042082878 -0.02499109 -0.0084877608 -128.06521 0 107900 -128.06521 -128.06521 -7.689604e-05 -0.00034522379 0.0003101421 -0.00019560643 -128.06521 0 108000 -128.06521 -128.06521 -1.0221008e-07 4.7299741e-07 -4.25598e-07 -3.5402964e-07 -128.06521 0 108034 -128.06521 -128.06521 -5.1329643e-09 1.0455281e-09 -1.904403e-08 2.5996085e-09 -128.06521 0 Loop time of 0.577173 on 1 procs for 386 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 = -128.065152524 -128.065205085 -128.065205085 Force two-norm initial, final = 0.111764 2.15699e-10 Force max component initial, final = 0.0848796 4.56164e-11 Final line search alpha, max atom move = 1 4.56164e-11 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47813 | 0.47813 | 0.47813 | 0.0 | 82.84 Neigh | 0.020994 | 0.020994 | 0.020994 | 0.0 | 3.64 Comm | 0.02044 | 0.02044 | 0.02044 | 0.0 | 3.54 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.07 Other | | 0.0571 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52084 ave 52084 max 52084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52084 Ave neighs/atom = 449 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 : 108034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108034 -128.07211 -128.07211 -16.73933 20.711536 -26.800398 -44.129128 -128.07211 0 108100 -128.07216 -128.07216 -0.51280717 -0.29255018 -0.4689478 -0.77692352 -128.07216 0 108200 -128.07216 -128.07216 0.39484549 -0.27237917 0.0092090226 1.4477066 -128.07216 0 108300 -128.07216 -128.07216 -0.083588639 -0.022955217 -0.019972656 -0.20783804 -128.07216 0 108330 -128.07216 -128.07216 -0.0074456708 -0.0089637983 -0.021363122 0.0079899078 -128.07216 0 Loop time of 0.436786 on 1 procs for 296 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.072106475 -128.072159441 -128.072159441 Force two-norm initial, final = 0.116496 5.4089e-05 Force max component initial, final = 0.0906477 4.38826e-05 Final line search alpha, max atom move = 1 4.38826e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35412 | 0.35412 | 0.35412 | 0.0 | 81.07 Neigh | 0.025383 | 0.025383 | 0.025383 | 0.0 | 5.81 Comm | 0.015559 | 0.015559 | 0.015559 | 0.0 | 3.56 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.07 Other | | 0.04137 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52084 ave 52084 max 52084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52084 Ave neighs/atom = 449 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 : 108330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108330 -128.0789 -128.0789 -16.341289 21.382621 -27.346916 -43.059573 -128.0789 0 108400 -128.07895 -128.07895 0.78561903 0.25821987 1.5231466 0.57549066 -128.07895 0 108500 -128.07895 -128.07895 0.037602702 0.17176385 -0.040340636 -0.018615113 -128.07895 0 108600 -128.07895 -128.07895 -0.0027326153 0.099557939 -0.13280027 0.025044481 -128.07895 0 108700 -128.07895 -128.07895 0.028521428 0.1414791 -0.046419728 -0.0094950862 -128.07895 0 108800 -128.07895 -128.07895 0.0018866612 0.0033787975 0.00017620756 0.0021049785 -128.07895 0 108900 -128.07895 -128.07895 2.9123347e-05 7.841721e-05 -1.5780358e-05 2.4733188e-05 -128.07895 0 109000 -128.07895 -128.07895 1.903305e-05 1.5669377e-05 2.4402481e-05 1.7027291e-05 -128.07895 0 109099 -128.07895 -128.07895 -1.8720736e-08 -2.0364782e-08 -2.404092e-08 -1.1756506e-08 -128.07895 0 Loop time of 1.10613 on 1 procs for 769 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.078902547 -128.078953338 -128.078953338 Force two-norm initial, final = 0.115749 3.41202e-10 Force max component initial, final = 0.0884477 6.86226e-11 Final line search alpha, max atom move = 1 6.86226e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93611 | 0.93611 | 0.93611 | 0.0 | 84.63 Neigh | 0.02048 | 0.02048 | 0.02048 | 0.0 | 1.85 Comm | 0.038521 | 0.038521 | 0.038521 | 0.0 | 3.48 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.07 Other | | 0.1101 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52084 ave 52084 max 52084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52084 Ave neighs/atom = 449 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 : 109099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109099 -128.0855 -128.0855 -15.829335 22.070776 -27.811948 -41.746834 -128.0855 0 109100 -128.0855 -128.0855 9.4538273 19.287861 3.2360092 5.8376123 -128.0855 0 109200 -128.08554 -128.08554 -1.7591218 -2.0112448 -1.4051844 -1.8609362 -128.08554 0 109300 -128.08554 -128.08554 -0.32798098 -0.41250704 0.10361073 -0.67504663 -128.08554 0 109400 -128.08554 -128.08554 0.089471211 0.20287405 0.0035738653 0.061965717 -128.08554 0 109500 -128.08554 -128.08554 -0.0056887125 -0.010171894 0.0029582466 -0.0098524898 -128.08554 0 109600 -128.08554 -128.08554 -0.00013086057 -0.00016707265 -5.6763196e-05 -0.00016874588 -128.08554 0 109607 -128.08554 -128.08554 0.00085649978 0.0014072815 0.00016827647 0.00099394133 -128.08554 0 Loop time of 0.742782 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.085496724 -128.085544679 -128.085544679 Force two-norm initial, final = 0.114599 3.5847e-06 Force max component initial, final = 0.0857484 2.89037e-06 Final line search alpha, max atom move = 1 2.89037e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61941 | 0.61941 | 0.61941 | 0.0 | 83.39 Neigh | 0.023714 | 0.023714 | 0.023714 | 0.0 | 3.19 Comm | 0.026082 | 0.026082 | 0.026082 | 0.0 | 3.51 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.07 Other | | 0.07293 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52084 ave 52084 max 52084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52084 Ave neighs/atom = 449 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 : 109607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109607 -128.09185 -128.09185 -16.233401 20.370638 -28.765622 -40.30522 -128.09185 0 109700 -128.09189 -128.09189 0.029199352 0.02301182 0.049994236 0.014592 -128.09189 0 109800 -128.09189 -128.09189 0.0033724795 0.0021186551 -0.010004623 0.018003406 -128.09189 0 109843 -128.09189 -128.09189 0.0016084859 0.0021998439 0.0059170448 -0.0032914311 -128.09189 0 Loop time of 0.393214 on 1 procs for 236 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.091849636 -128.091894495 -128.091894495 Force two-norm initial, final = 0.11192 2.73838e-05 Force max component initial, final = 0.0827846 1.21532e-05 Final line search alpha, max atom move = 1 1.21532e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31059 | 0.31059 | 0.31059 | 0.0 | 78.99 Neigh | 0.029006 | 0.029006 | 0.029006 | 0.0 | 7.38 Comm | 0.01463 | 0.01463 | 0.01463 | 0.0 | 3.72 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.07 Other | | 0.03867 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 449.414 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 : 109843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109843 -128.09791 -128.09791 -14.509807 23.401138 -28.651853 -38.278705 -128.09791 0 109900 -128.09795 -128.09795 0.131983 -0.18966179 0.76978926 -0.18417848 -128.09795 0 110000 -128.09795 -128.09795 0.0037623859 0.039348652 0.0062870313 -0.034348526 -128.09795 0 110100 -128.09795 -128.09795 0.00020893486 -0.0015582065 0.00011896509 0.002066046 -128.09795 0 110200 -128.09795 -128.09795 -8.5359336e-06 -5.5768093e-06 5.2850073e-06 -2.5315999e-05 -128.09795 0 110300 -128.09795 -128.09795 3.142499e-07 2.6729388e-07 3.5750451e-07 3.1795131e-07 -128.09795 0 110400 -128.09795 -128.09795 7.1257167e-09 5.5741579e-09 3.1147006e-09 1.2688292e-08 -128.09795 0 110421 -128.09795 -128.09795 -3.7679749e-08 -1.0524464e-07 -2.5749936e-08 1.7955334e-08 -128.09795 0 Loop time of 0.854566 on 1 procs for 578 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.097913651 -128.097954606 -128.097954606 Force two-norm initial, final = 0.111103 2.36343e-10 Force max component initial, final = 0.0786197 2.16144e-10 Final line search alpha, max atom move = 1 2.16144e-10 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71474 | 0.71474 | 0.71474 | 0.0 | 83.64 Neigh | 0.022998 | 0.022998 | 0.022998 | 0.0 | 2.69 Comm | 0.030747 | 0.030747 | 0.030747 | 0.0 | 3.60 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.07 Other | | 0.08532 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52132 ave 52132 max 52132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52132 Ave neighs/atom = 449.414 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110421 -128.10364 -128.10364 -13.680567 24.05921 -29.002427 -36.098483 -128.10364 0 110500 -128.10367 -128.10367 -0.34131489 0.22488566 -0.34830206 -0.90052828 -128.10367 0 110600 -128.10367 -128.10367 0.001076418 0.001073783 0.0007193808 0.0014360901 -128.10367 0 110700 -128.10367 -128.10367 6.2681909e-06 -1.5374978e-05 2.2926891e-06 3.1886862e-05 -128.10367 0 110800 -128.10367 -128.10367 -1.2697959e-08 -2.0528163e-08 -2.3147868e-08 5.5821543e-09 -128.10367 0 110816 -128.10367 -128.10367 -4.9885527e-09 -8.4756592e-09 -2.2824224e-09 -4.2075764e-09 -128.10367 0 Loop time of 0.615216 on 1 procs for 395 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.103636425 -128.103673225 -128.103673225 Force two-norm initial, final = 0.108783 2.37644e-11 Force max component initial, final = 0.0741396 1.74062e-11 Final line search alpha, max atom move = 1 1.74062e-11 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50005 | 0.50005 | 0.50005 | 0.0 | 81.28 Neigh | 0.031696 | 0.031696 | 0.031696 | 0.0 | 5.15 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 3.63 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.07 Other | | 0.06062 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52100 ave 52100 max 52100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52100 Ave neighs/atom = 449.138 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 : 110816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110816 -128.10897 -128.10897 -12.732973 24.707033 -29.291741 -33.614212 -128.10897 0 110900 -128.109 -128.109 1.8295383 2.7659577 1.6739814 1.0486757 -128.109 0 111000 -128.109 -128.109 0.0019639149 -0.0081820476 0.073512884 -0.059439092 -128.109 0 111100 -128.109 -128.109 -0.017767299 -0.048281047 0.034095662 -0.039116511 -128.109 0 111178 -128.109 -128.109 0.00076769092 0.0010330129 0.0035727437 -0.0023026839 -128.109 0 Loop time of 0.514312 on 1 procs for 362 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.10896812 -128.109000456 -128.109000456 Force two-norm initial, final = 0.10612 1.13145e-05 Force max component initial, final = 0.0690355 7.33762e-06 Final line search alpha, max atom move = 1 7.33762e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43051 | 0.43051 | 0.43051 | 0.0 | 83.71 Neigh | 0.015369 | 0.015369 | 0.015369 | 0.0 | 2.99 Comm | 0.018014 | 0.018014 | 0.018014 | 0.0 | 3.50 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.07 Other | | 0.04998 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52084 ave 52084 max 52084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52084 Ave neighs/atom = 449 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 : 111178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111178 -128.11386 -128.11386 -11.664981 25.339703 -29.518186 -30.816461 -128.11386 0 111200 -128.11388 -128.11388 -0.54789625 -0.048156198 -0.30146204 -1.2940705 -128.11388 0 111300 -128.11389 -128.11389 0.037789909 -0.2172024 0.25033032 0.080241804 -128.11389 0 111400 -128.11389 -128.11389 -0.0016258393 -0.0076698995 0.010813899 -0.0080215178 -128.11389 0 111500 -128.11389 -128.11389 -0.00081919862 -0.00051839788 -0.0011717379 -0.00076746006 -128.11389 0 111578 -128.11389 -128.11389 -4.7387872e-09 2.29189e-07 -8.64801e-08 -1.5692527e-07 -128.11389 0 Loop time of 0.626634 on 1 procs for 400 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -128.113857461 -128.113885121 -128.113885121 Force two-norm initial, final = 0.103163 2.59095e-09 Force max component initial, final = 0.063288 5.66855e-10 Final line search alpha, max atom move = 0.5 2.83427e-10 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50338 | 0.50338 | 0.50338 | 0.0 | 80.33 Neigh | 0.032151 | 0.032151 | 0.032151 | 0.0 | 5.13 Comm | 0.020711 | 0.020711 | 0.020711 | 0.0 | 3.31 Output | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.10 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.06 Other | | 0.06933 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52084 ave 52084 max 52084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52084 Ave neighs/atom = 449 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 : 111578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111578 -128.11825 -128.11825 -10.476901 25.950023 -29.688727 -27.691999 -128.11825 0 111600 -128.11827 -128.11827 -0.46419134 0.18170286 -0.45274293 -1.121534 -128.11827 0 111700 -128.11827 -128.11827 -0.26039039 -0.97253171 0.62878284 -0.43742228 -128.11827 0 111800 -128.11828 -128.11828 0.62552887 0.80110911 0.6589834 0.4164941 -128.11828 0 111900 -128.11828 -128.11828 -0.015269645 -0.029294541 0.11868734 -0.13520174 -128.11828 0 112000 -128.11828 -128.11828 0.014500153 0.033795691 0.019311534 -0.0096067658 -128.11828 0 112100 -128.11828 -128.11828 3.9992842e-08 1.1819346e-07 1.1516676e-08 -9.7316043e-09 -128.11828 0 112200 -128.11828 -128.11828 5.857782e-09 9.3092762e-10 1.0216589e-08 6.4258292e-09 -128.11828 0 112236 -128.11828 -128.11828 -2.1076189e-09 -1.8942077e-09 -1.3306087e-10 -4.2955882e-09 -128.11828 0 Loop time of 1.18473 on 1 procs for 658 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 = -128.118252278 -128.118275171 -128.118275171 Force two-norm initial, final = 0.0999859 9.73175e-12 Force max component initial, final = 0.0609705 8.82173e-12 Final line search alpha, max atom move = 1 8.82173e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0374 | 1.0374 | 1.0374 | 0.0 | 87.56 Neigh | 0.0069618 | 0.0069618 | 0.0069618 | 0.0 | 0.59 Comm | 0.03238 | 0.03238 | 0.03238 | 0.0 | 2.73 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.06 Other | | 0.1072 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52084 ave 52084 max 52084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52084 Ave neighs/atom = 449 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 : 112236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112236 -128.1221 -128.1221 -9.1654222 26.536444 -29.788955 -24.243755 -128.1221 0 112300 -128.12212 -128.12212 -0.090562472 -0.11989706 -1.1843697 1.0325793 -128.12212 0 112400 -128.12212 -128.12212 0.060215111 -0.09349219 0.037799161 0.23633836 -128.12212 0 112500 -128.12212 -128.12212 0.10276229 0.020795953 0.095615141 0.19187577 -128.12212 0 112600 -128.12212 -128.12212 0.039080945 0.087434713 0.069045997 -0.039237876 -128.12212 0 112700 -128.12212 -128.12212 -1.9912928e-05 -2.9456075e-05 -1.5307438e-05 -1.4975272e-05 -128.12212 0 112800 -128.12212 -128.12212 1.5055411e-07 3.5517509e-07 4.207279e-07 -3.2424066e-07 -128.12212 0 112854 -128.12212 -128.12212 -8.0411583e-10 -9.1279384e-10 -5.9563536e-10 -9.039183e-10 -128.12212 0 Loop time of 1.18731 on 1 procs for 618 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 = -128.12209996 -128.122118163 -128.122118163 Force two-norm initial, final = 0.0966886 4.23611e-12 Force max component initial, final = 0.0611751 1.87441e-12 Final line search alpha, max atom move = 1 1.87441e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0373 | 1.0373 | 1.0373 | 0.0 | 87.37 Neigh | 0.0077322 | 0.0077322 | 0.0077322 | 0.0 | 0.65 Comm | 0.04489 | 0.04489 | 0.04489 | 0.0 | 3.78 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.05 Other | | 0.09663 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52084 ave 52084 max 52084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52084 Ave neighs/atom = 449 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 : 112854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112854 -128.12535 -128.12535 -7.7315492 27.093006 -29.819197 -20.468456 -128.12535 0 112900 -128.12536 -128.12536 -2.8860714 -2.1739442 -4.0300236 -2.4542463 -128.12536 0 113000 -128.12536 -128.12536 0.014381211 0.010609726 0.018462786 0.014071121 -128.12536 0 113100 -128.12536 -128.12536 1.3686849e-06 1.6398434e-05 9.5294078e-06 -2.1821787e-05 -128.12536 0 113170 -128.12536 -128.12536 1.4209212e-06 7.3008088e-06 1.6218394e-06 -4.6598846e-06 -128.12536 0 Loop time of 0.540804 on 1 procs for 316 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 = -128.125348048 -128.125361815 -128.125361815 Force two-norm initial, final = 0.0934066 1.85859e-08 Force max component initial, final = 0.061236 1.49919e-08 Final line search alpha, max atom move = 1 1.49919e-08 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4231 | 0.4231 | 0.4231 | 0.0 | 78.24 Neigh | 0.052775 | 0.052775 | 0.052775 | 0.0 | 9.76 Comm | 0.016693 | 0.016693 | 0.016693 | 0.0 | 3.09 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.06 Other | | 0.04782 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52084 ave 52084 max 52084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52084 Ave neighs/atom = 449 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 : 113170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113170 -128.12794 -128.12794 -6.1768699 27.614424 -29.776608 -16.368426 -128.12794 0 113200 -128.12795 -128.12795 -0.72508404 -0.57272605 0.35630719 -1.9588332 -128.12795 0 113300 -128.12795 -128.12795 -0.021051457 0.071351823 -0.066722597 -0.067783596 -128.12795 0 113400 -128.12795 -128.12795 -0.001815511 -0.0081744244 -0.0092495115 0.011977403 -128.12795 0 113500 -128.12795 -128.12795 -6.6749359e-05 -0.00096013468 0.0014888063 -0.00072891966 -128.12795 0 113600 -128.12795 -128.12795 -3.5319654e-06 -3.550145e-06 -3.623844e-06 -3.4219073e-06 -128.12795 0 113677 -128.12795 -128.12795 -4.8032683e-10 2.233482e-09 -4.3071885e-09 6.3272605e-10 -128.12795 0 Loop time of 0.748655 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 = -128.127944844 -128.127954631 -128.127954631 Force two-norm initial, final = 0.0903145 1.02023e-11 Force max component initial, final = 0.0611476 8.84527e-12 Final line search alpha, max atom move = 1 8.84527e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63536 | 0.63536 | 0.63536 | 0.0 | 84.87 Neigh | 0.010434 | 0.010434 | 0.010434 | 0.0 | 1.39 Comm | 0.025818 | 0.025818 | 0.025818 | 0.0 | 3.45 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.07 Other | | 0.07638 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52113 ave 52113 max 52113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52113 Ave neighs/atom = 449.25 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 : 113677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113677 -128.12984 -128.12984 -4.50448 28.095098 -29.658887 -11.949652 -128.12984 0 113700 -128.12985 -128.12985 -1.1199128 -1.8232945 -0.0086478142 -1.527796 -128.12985 0 113800 -128.12985 -128.12985 -0.019405422 -0.032847991 -0.017555124 -0.0078131516 -128.12985 0 113900 -128.12985 -128.12985 -0.0018053696 -0.0012057305 -0.0015712922 -0.002639086 -128.12985 0 114000 -128.12985 -128.12985 -0.00010189267 -0.00016138997 -0.00011633945 -2.794859e-05 -128.12985 0 114100 -128.12985 -128.12985 2.9530144e-09 3.0778838e-08 -3.1968618e-08 1.0048824e-08 -128.12985 0 114200 -128.12985 -128.12985 9.0797929e-09 2.4003475e-08 -1.768218e-08 2.0918083e-08 -128.12985 0 114255 -128.12985 -128.12985 3.046059e-11 -1.2726339e-09 -8.6153e-10 2.2255457e-09 -128.12985 0 Loop time of 1.43758 on 1 procs for 578 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 = -128.129840102 -128.129846583 -128.129846583 Force two-norm initial, final = 0.0876278 6.19148e-12 Force max component initial, final = 0.0609052 4.57022e-12 Final line search alpha, max atom move = 1 4.57022e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1944 | 1.1944 | 1.1944 | 0.0 | 83.08 Neigh | 0.0094678 | 0.0094678 | 0.0094678 | 0.0 | 0.66 Comm | 0.056696 | 0.056696 | 0.056696 | 0.0 | 3.94 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.04 Other | | 0.1762 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52113 ave 52113 max 52113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52113 Ave neighs/atom = 449.25 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 : 114255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114255 -128.13099 -128.13099 -2.7190861 28.529266 -29.464365 -7.222159 -128.13099 0 114300 -128.13099 -128.13099 -0.30251397 -0.7721006 0.16983989 -0.3052812 -128.13099 0 114400 -128.13099 -128.13099 -0.056003835 0.07627345 0.14499797 -0.38928292 -128.13099 0 114500 -128.13099 -128.13099 0.013557432 0.041798778 -0.024477343 0.023350862 -128.13099 0 114600 -128.13099 -128.13099 0.017096145 -0.026562162 0.013557866 0.064292731 -128.13099 0 114700 -128.13099 -128.13099 1.4821558e-05 1.3805434e-05 2.005276e-05 1.0606478e-05 -128.13099 0 114782 -128.13099 -128.13099 8.3320092e-09 2.094363e-08 1.8285686e-08 -1.4233288e-08 -128.13099 0 Loop time of 0.807286 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.130985765 -128.130989846 -128.130989846 Force two-norm initial, final = 0.0855983 1.3095e-10 Force max component initial, final = 0.0605052 4.30056e-11 Final line search alpha, max atom move = 1 4.30056e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68776 | 0.68776 | 0.68776 | 0.0 | 85.19 Neigh | 0.0052228 | 0.0052228 | 0.0052228 | 0.0 | 0.65 Comm | 0.028028 | 0.028028 | 0.028028 | 0.0 | 3.47 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.07 Other | | 0.08557 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114782 -128.13134 -128.13134 -0.82710458 28.91102 -29.192118 -2.2002157 -128.13134 0 114800 -128.13134 -128.13134 -0.095954866 0.033462237 -0.49968201 0.17835517 -128.13134 0 114900 -128.13134 -128.13134 -0.00036905915 -0.0062650469 0.00033851407 0.0048193554 -128.13134 0 115000 -128.13134 -128.13134 -1.913521e-05 -0.00042626857 -0.00015115009 0.00052001303 -128.13134 0 115100 -128.13134 -128.13134 -6.9646062e-06 -1.2426654e-05 -8.3920625e-06 -7.5101868e-08 -128.13134 0 115200 -128.13134 -128.13134 -1.3039617e-09 -1.8070523e-09 -3.0896735e-09 9.8484068e-10 -128.13134 0 115300 -128.13134 -128.13134 1.4748488e-10 -1.4687276e-09 -1.9905548e-09 3.9017371e-09 -128.13134 0 115327 -128.13134 -128.13134 -1.3616128e-09 2.5516525e-09 7.7287371e-09 -1.4365228e-08 -128.13134 0 Loop time of 0.860137 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.13133674 -128.131339564 -128.131339564 Force two-norm initial, final = 0.0844976 3.41653e-11 Force max component initial, final = 0.0599458 2.94989e-11 Final line search alpha, max atom move = 1 2.94989e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7373 | 0.7373 | 0.7373 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029823 | 0.029823 | 0.029823 | 0.0 | 3.47 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.07 Other | | 0.09223 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52128 Ave neighs/atom = 449.379 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:03:19 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.84092 4.84092 4.84092 Created orthogonal box = (0 0 0) to (5.92889 3.42304 162.104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.90518 6.84609 8.38471 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 = 14.5439 ghost atom cutoff = 14.5439 binsize = 7.27195, bins = 1 1 23 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -125.68041 -125.68041 5506.3529 -434.5956 -434.5956 17388.25 -125.68041 0 100 -127.62068 -127.62068 -4.7268081 -85.067737 126.3221 -55.434787 -127.62068 0 200 -127.62931 -127.62931 24.251801 -23.329146 59.293056 36.791492 -127.62931 0 300 -127.63422 -127.63422 -18.410204 -13.979256 -14.513688 -26.737667 -127.63422 0 400 -127.63484 -127.63484 1.4568228 12.265752 -6.2467703 -1.6485132 -127.63484 0 500 -127.63486 -127.63486 -0.74758316 -4.7443061 0.37630968 2.1252469 -127.63486 0 600 -127.63487 -127.63487 -0.63641086 0.34661632 -1.8442067 -0.41164218 -127.63487 0 700 -127.81821 -127.81821 1224.7123 2126.7361 640.38034 907.02058 -127.81821 0 800 -127.96911 -127.96911 -149.51926 -259.45834 10.614355 -199.7138 -127.96911 0 900 -128.03871 -128.03871 82.409871 -63.125413 200.05489 110.30014 -128.03871 0 1000 -128.07074 -128.07074 26.655605 -72.859366 3.6560282 149.17015 -128.07074 0 1100 -128.08296 -128.08296 12.382609 -83.784262 18.286849 102.64524 -128.08296 0 1200 -128.08655 -128.08655 81.685583 244.94002 -57.54127 57.657996 -128.08655 0 1300 -128.09518 -128.09518 -214.2549 -376.2155 -122.26098 -144.28822 -128.09518 0 1400 -128.09771 -128.09771 -29.005861 8.211165 -71.253637 -23.975111 -128.09771 0 1500 -128.0987 -128.0987 9.7549379 31.947169 -22.46909 19.786734 -128.0987 0 1600 -128.09898 -128.09898 0.77889138 -3.3347102 0.81793736 4.853447 -128.09898 0 1700 -128.09912 -128.09912 2.5356287 1.4898221 4.6356416 1.4814224 -128.09912 0 1800 -128.09916 -128.09916 8.7008254 12.331477 15.761431 -1.990432 -128.09916 0 1900 -128.09923 -128.09923 12.729743 23.056075 16.639365 -1.5062118 -128.09923 0 2000 -128.09933 -128.09933 5.8514196 -20.405266 8.1967804 29.762744 -128.09933 0 2100 -128.09937 -128.09937 1.6787698 1.2921624 5.4081141 -1.663967 -128.09937 0 2200 -128.09938 -128.09938 0.277262 0.53913691 -0.14503043 0.43767952 -128.09938 0 2300 -128.09938 -128.09938 0.46261324 0.49175109 0.42930643 0.46678218 -128.09938 0 2400 -128.09938 -128.09938 -0.14190605 0.099174454 -0.26800461 -0.25688799 -128.09938 0 2500 -128.09938 -128.09938 0.036596734 0.011304073 0.0779019 0.020584231 -128.09938 0 2600 -128.09938 -128.09938 0.095201777 0.052592954 0.25165287 -0.018640489 -128.09938 0 2700 -128.09938 -128.09938 0.023884497 0.036986887 0.0091728006 0.025493802 -128.09938 0 2800 -128.09938 -128.09938 0.010642193 0.015345974 0.020416826 -0.003836222 -128.09938 0 2900 -128.09938 -128.09938 -0.010333829 -0.0075484148 -0.016536003 -0.0069170693 -128.09938 0 3000 -128.09938 -128.09938 -0.0025299114 -0.0025705864 -0.0023962632 -0.0026228847 -128.09938 0 3100 -128.09938 -128.09938 -0.00072471128 -0.0012155224 -0.00029476907 -0.00066384239 -128.09938 0 3200 -128.09938 -128.09938 -0.00011256279 -0.0013725767 -0.00065993127 0.0016948196 -128.09938 0 3300 -128.09938 -128.09938 2.3327513e-07 -1.2325587e-05 -8.7261915e-06 2.1751604e-05 -128.09938 0 3400 -128.09938 -128.09938 2.4939117e-06 2.8960039e-06 2.4274719e-06 2.1582593e-06 -128.09938 0 3500 -128.09938 -128.09938 -1.3001338e-08 -1.3597904e-07 1.0925894e-07 -1.2283908e-08 -128.09938 0 3533 -128.09938 -128.09938 1.6828904e-09 -3.9755486e-08 -1.5690656e-08 6.0494813e-08 -128.09938 0 Loop time of 7.94092 on 1 procs for 3533 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 = -125.680414404 -128.099377999 -128.099377999 Force two-norm initial, final = 37.9388 1.71813e-10 Force max component initial, final = 35.7048 1.2422e-10 Final line search alpha, max atom move = 1 1.2422e-10 Iterations, force evaluations = 3533 7061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3546 | 5.3546 | 5.3546 | 0.0 | 67.43 Neigh | 1.5722 | 1.5722 | 1.5722 | 0.0 | 19.80 Comm | 0.33736 | 0.33736 | 0.33736 | 0.0 | 4.25 Output | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6759 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7644 ave 7644 max 7644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51158 ave 51158 max 51158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51158 Ave neighs/atom = 441.017 Neighbor list builds = 1332 Dangerous builds = 848 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3533 -125.66616 -125.66616 5478.301 1142.6452 -1965.8874 17258.145 -125.66616 0 3600 -127.55584 -127.55584 -12.74244 -2.6043864 38.476241 -74.099174 -127.55584 0 3700 -127.58932 -127.58932 -23.43475 -81.54237 -70.92991 82.168031 -127.58932 0 3800 -127.59551 -127.59551 -8.0190789 -6.5980223 -3.5206847 -13.93853 -127.59551 0 3900 -127.78736 -127.78736 232.3277 157.45741 288.46664 251.05906 -127.78736 0 4000 -128.01741 -128.01741 70.416062 -300.78515 398.02004 114.01329 -128.01741 0 4100 -128.06625 -128.06625 -0.82031253 45.11659 -62.608706 15.031178 -128.06625 0 4200 -128.09333 -128.09333 -31.490589 12.952415 21.068653 -128.49284 -128.09333 0 4300 -128.102 -128.102 4.9139424 5.0327582 8.816281 0.89278801 -128.102 0 4400 -128.11626 -128.11626 -31.622709 -51.057917 -33.514955 -10.295256 -128.11626 0 4500 -128.1208 -128.1208 12.853915 -18.629689 25.400899 31.790535 -128.1208 0 4600 -128.12331 -128.12331 39.35899 43.961332 39.496221 34.619418 -128.12331 0 4700 -128.12676 -128.12676 -14.150887 -1.1086226 -8.5692333 -32.774806 -128.12676 0 4800 -128.12799 -128.12799 -1.7395384 -1.619368 0.16025238 -3.7594995 -128.12799 0 4900 -128.1281 -128.1281 -0.60339117 -0.64587428 -0.39784836 -0.76645087 -128.1281 0 5000 -128.12819 -128.12819 -2.6753045 -2.5844164 -3.2605807 -2.1809163 -128.12819 0 5100 -128.12831 -128.12831 -0.48177617 -0.33885129 -0.66242164 -0.44405558 -128.12831 0 5200 -128.12831 -128.12831 0.07413743 -0.42048652 0.025464535 0.61743428 -128.12831 0 5300 -128.12831 -128.12831 -0.24628252 -0.12471592 -0.36410006 -0.25003157 -128.12831 0 5400 -128.12831 -128.12831 -0.38397492 -0.49564041 -0.14855247 -0.50773189 -128.12831 0 5500 -128.12831 -128.12831 -0.38889026 -0.54628373 -0.19040138 -0.42998568 -128.12831 0 5600 -128.12831 -128.12831 -0.16137154 -0.35373553 0.0025436509 -0.13292273 -128.12831 0 5700 -128.12831 -128.12831 -0.13262532 0.19445132 -0.31305265 -0.27927464 -128.12831 0 5800 -128.12831 -128.12831 -0.034122263 -0.018565166 -0.050099077 -0.033702545 -128.12831 0 5900 -128.12831 -128.12831 0.0053473923 0.024613957 -0.0020044684 -0.0065673121 -128.12831 0 5949 -128.12831 -128.12831 -0.00068629896 -0.0070523637 0.0015871196 0.0034063472 -128.12831 0 Loop time of 5.60581 on 1 procs for 2416 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 = -125.666157608 -128.128313609 -128.128313609 Force two-norm initial, final = 37.8988 1.64658e-05 Force max component initial, final = 35.4425 1.4449e-05 Final line search alpha, max atom move = 1 1.4449e-05 Iterations, force evaluations = 2416 4828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4499 | 3.4499 | 3.4499 | 0.0 | 61.54 Neigh | 1.4278 | 1.4278 | 1.4278 | 0.0 | 25.47 Comm | 0.24671 | 0.24671 | 0.24671 | 0.0 | 4.40 Output | 0.016716 | 0.016716 | 0.016716 | 0.0 | 0.30 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4647 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52034 ave 52034 max 52034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52034 Ave neighs/atom = 448.569 Neighbor list builds = 1122 Dangerous builds = 758 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5949 -127.83397 -127.83397 728.24907 -848.28455 1148.0568 1884.975 -127.83397 0 6000 -127.89844 -127.89844 96.98218 10.813107 225.24195 54.891478 -127.89844 0 6100 -127.90261 -127.90261 14.001204 16.30751 15.168148 10.527953 -127.90261 0 6200 -127.90273 -127.90273 0.10828063 -0.7711442 0.043646062 1.05234 -127.90273 0 6300 -127.90273 -127.90273 -0.19351275 -0.13746202 -0.1430249 -0.30005134 -127.90273 0 6400 -127.90273 -127.90273 -0.0055802074 0.015805326 -0.068148098 0.03560215 -127.90273 0 6500 -127.90273 -127.90273 -0.0036491824 0.006225261 -0.0093194055 -0.0078534028 -127.90273 0 6600 -127.90273 -127.90273 0.085183413 0.047860773 0.081822502 0.12586696 -127.90273 0 6687 -127.90273 -127.90273 0.00092743431 0.012118528 0.013128475 -0.022464699 -127.90273 0 Loop time of 1.41613 on 1 procs for 738 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 = -127.833969569 -127.902733284 -127.902733284 Force two-norm initial, final = 4.9511 5.99192e-05 Force max component initial, final = 3.87064 4.61176e-05 Final line search alpha, max atom move = 1 4.61176e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0042 | 1.0042 | 1.0042 | 0.0 | 70.91 Neigh | 0.22713 | 0.22713 | 0.22713 | 0.0 | 16.04 Comm | 0.053302 | 0.053302 | 0.053302 | 0.0 | 3.76 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.1305 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 187 Dangerous builds = 119 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6687 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6687 -127.90264 -127.90264 0.26822102 -0.17724321 0.29854563 0.68336065 -127.90264 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 6687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6687 -127.90264 -127.90264 0.26822102 -0.17724321 0.29854563 0.68336065 -127.90264 0 6700 -127.90264 -127.90264 0.012938143 0.018267849 0.0077815434 0.012765037 -127.90264 0 6800 -127.90264 -127.90264 7.2035456e-05 0.00034201473 0.00011023754 -0.00023614591 -127.90264 0 6900 -127.90264 -127.90264 1.7230597e-07 -1.9996186e-07 1.2052657e-06 -4.8838597e-07 -127.90264 0 7000 -127.90264 -127.90264 9.8859461e-09 1.2606358e-08 1.0621314e-08 6.4301664e-09 -127.90264 0 7052 -127.90264 -127.90264 -3.3118755e-09 -2.72697e-09 -3.6276009e-09 -3.5810557e-09 -127.90264 0 Loop time of 0.560226 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902641799 -127.902641813 -127.902641813 Force two-norm initial, final = 0.00162041 1.45942e-11 Force max component initial, final = 0.00140489 7.45783e-12 Final line search alpha, max atom move = 1 7.45783e-12 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47991 | 0.47991 | 0.47991 | 0.0 | 85.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019691 | 0.019691 | 0.019691 | 0.0 | 3.51 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.07 Other | | 0.0601 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7052 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7052 -127.90263 -127.90263 0.075279381 -0.058609835 0.08762805 0.19681993 -127.90263 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 7052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7052 -127.90263 -127.90263 0.075279381 -0.058609835 0.08762805 0.19681993 -127.90263 0 7100 -127.90263 -127.90263 7.4141191e-05 0.00080468781 0.0016265821 -0.0022088463 -127.90263 0 7200 -127.90263 -127.90263 6.136805e-07 -1.4421061e-05 2.0158337e-05 -3.8962345e-06 -127.90263 0 7300 -127.90263 -127.90263 3.4192587e-08 1.033995e-08 5.1659808e-08 4.0578002e-08 -127.90263 0 7400 -127.90263 -127.90263 -4.6304639e-09 -7.4551823e-09 3.5222061e-10 -6.78843e-09 -127.90263 0 7406 -127.90263 -127.90263 -3.0867363e-10 -6.9502244e-10 -3.6844245e-10 1.3744399e-10 -127.90263 0 Loop time of 0.601409 on 1 procs for 354 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 = -127.90262655 -127.902626552 -127.902626552 Force two-norm initial, final = 0.000474675 2.92441e-12 Force max component initial, final = 0.000404634 1.42887e-12 Final line search alpha, max atom move = 1 1.42887e-12 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51771 | 0.51771 | 0.51771 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020259 | 0.020259 | 0.020259 | 0.0 | 3.37 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.07 Other | | 0.06293 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7406 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7406 -127.90269 -127.90269 -0.11673419 0.072105185 -0.11012533 -0.31218241 -127.90269 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 7406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7406 -127.90269 -127.90269 -0.11673419 0.072105185 -0.11012533 -0.31218241 -127.90269 0 7500 -127.90269 -127.90269 -0.00038803516 -0.00056834628 -2.5358819e-05 -0.00057040038 -127.90269 0 7600 -127.90269 -127.90269 -1.1997504e-05 -1.5852805e-05 -9.9784261e-06 -1.0161281e-05 -127.90269 0 7700 -127.90269 -127.90269 -1.8239385e-08 8.2925875e-08 -8.962662e-08 -4.8017412e-08 -127.90269 0 7800 -127.90269 -127.90269 -1.8362296e-09 -2.5531713e-09 1.7887368e-11 -2.9734048e-09 -127.90269 0 7802 -127.90269 -127.90269 1.6544888e-09 3.534792e-09 1.1291986e-09 2.9947564e-10 -127.90269 0 Loop time of 0.608525 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902687507 -127.902687509 -127.902687509 Force two-norm initial, final = 0.000709441 8.32233e-12 Force max component initial, final = 0.000641802 7.26702e-12 Final line search alpha, max atom move = 1 7.26702e-12 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52156 | 0.52156 | 0.52156 | 0.0 | 85.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021341 | 0.021341 | 0.021341 | 0.0 | 3.51 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.08 Other | | 0.06505 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7802 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7802 -127.90265 -127.90265 0.082373259 -0.052395845 0.079787468 0.21972815 -127.90265 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 7802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7802 -127.90265 -127.90265 0.082373259 -0.052395845 0.079787468 0.21972815 -127.90265 0 7900 -127.90265 -127.90265 -7.8408589e-06 9.9918107e-05 1.7422387e-05 -0.00014086307 -127.90265 0 8000 -127.90265 -127.90265 -4.5348691e-07 -1.024353e-06 -3.5964573e-06 3.2603496e-06 -127.90265 0 8100 -127.90265 -127.90265 4.27469e-09 4.1075518e-09 6.2107709e-09 2.5057474e-09 -127.90265 0 8197 -127.90265 -127.90265 -6.4790326e-10 -2.2815152e-09 -1.3948979e-09 1.7327033e-09 -127.90265 0 Loop time of 0.601824 on 1 procs for 395 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902647502 -127.902647503 -127.902647503 Force two-norm initial, final = 0.00050242 6.73558e-12 Force max component initial, final = 0.00045173 4.69047e-12 Final line search alpha, max atom move = 1 4.69047e-12 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51444 | 0.51444 | 0.51444 | 0.0 | 85.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021714 | 0.021714 | 0.021714 | 0.0 | 3.61 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.07 Other | | 0.06514 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8197 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8197 -127.90263 -127.90263 0.034368029 -0.019715165 0.030345915 0.092473337 -127.90263 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 8197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8197 -127.90263 -127.90263 0.034368029 -0.019715165 0.030345915 0.092473337 -127.90263 0 8200 -127.90263 -127.90263 -0.00019436762 0.030554777 -0.058406174 0.027268294 -127.90263 0 8300 -127.90263 -127.90263 0.00016274311 0.00022538782 0.00025652621 6.3153124e-06 -127.90263 0 8400 -127.90263 -127.90263 2.6097561e-08 3.0272858e-08 7.3634901e-09 4.0656335e-08 -127.90263 0 8423 -127.90263 -127.90263 5.8673238e-10 -6.7512217e-10 -4.2774608e-10 2.8630654e-09 -127.90263 0 Loop time of 0.560609 on 1 procs for 226 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 = -127.902626551 -127.902626552 -127.902626552 Force two-norm initial, final = 0.000207222 8.54682e-12 Force max component initial, final = 0.000190112 5.88605e-12 Final line search alpha, max atom move = 1 5.88605e-12 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50464 | 0.50464 | 0.50464 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013525 | 0.013525 | 0.013525 | 0.0 | 2.41 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.05 Other | | 0.04207 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8423 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8423 -127.90262 -127.90262 -0.013636609 0.012963737 -0.019092603 -0.034780962 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 8423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8423 -127.90262 -127.90262 -0.013636609 0.012963737 -0.019092603 -0.034780962 -127.90262 0 8500 -127.90262 -127.90262 1.5014167e-05 1.5540839e-05 1.5532121e-05 1.396954e-05 -127.90262 0 8519 -127.90262 -127.90262 -1.4414895e-07 7.6907645e-07 6.1961079e-07 -1.8211341e-06 -127.90262 0 Loop time of 0.169208 on 1 procs for 96 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 = -127.902624655 -127.902624655 -127.902624655 Force two-norm initial, final = 9.04626e-05 9.50806e-09 Force max component initial, final = 7.15047e-05 3.74399e-09 Final line search alpha, max atom move = 1 3.74399e-09 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14387 | 0.14387 | 0.14387 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006041 | 0.006041 | 0.006041 | 0.0 | 3.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 Modify | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.07 Other | | 0.01915 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8519 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8519 -127.90264 -127.90264 -0.061637514 0.045642982 -0.068528032 -0.16202749 -127.90264 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 8519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8519 -127.90264 -127.90264 -0.061637514 0.045642982 -0.068528032 -0.16202749 -127.90264 0 8600 -127.90264 -127.90264 1.8778232e-05 -0.00064515167 0.00082151653 -0.00012003017 -127.90264 0 8700 -127.90264 -127.90264 5.2818062e-08 -2.3552416e-07 3.3824201e-07 5.5736334e-08 -127.90264 0 8765 -127.90264 -127.90264 -3.5611133e-08 -4.3663837e-08 -2.2049893e-08 -4.1119667e-08 -127.90264 0 Loop time of 0.425703 on 1 procs for 246 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902641812 -127.902641813 -127.902641813 Force two-norm initial, final = 0.000384885 1.91134e-10 Force max component initial, final = 0.000333105 8.97666e-11 Final line search alpha, max atom move = 1 8.97666e-11 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36192 | 0.36192 | 0.36192 | 0.0 | 85.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 3.57 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.07 Other | | 0.04821 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8765 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8765 -127.90263 -127.90263 0.036820328 -0.026907445 0.040446071 0.096922359 -127.90263 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 8765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8765 -127.90263 -127.90263 0.036820328 -0.026907445 0.040446071 0.096922359 -127.90263 0 8800 -127.90263 -127.90263 -0.0015121731 7.7135381e-05 -0.0026619945 -0.0019516603 -127.90263 0 8900 -127.90263 -127.90263 -3.4189933e-06 1.6326374e-07 -1.3390787e-06 -9.0811648e-06 -127.90263 0 9000 -127.90263 -127.90263 -6.0019934e-09 -2.7214177e-08 -5.1138575e-09 1.4322055e-08 -127.90263 0 9100 -127.90263 -127.90263 3.8894769e-09 4.5016579e-09 3.0086524e-09 4.1581204e-09 -127.90263 0 9109 -127.90263 -127.90263 2.1725989e-09 4.1810083e-09 1.339909e-09 9.968794e-10 -127.90263 0 Loop time of 0.600311 on 1 procs for 344 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 = -127.902630852 -127.902630852 -127.902630852 Force two-norm initial, final = 0.000229367 1.22708e-11 Force max component initial, final = 0.000199258 8.59555e-12 Final line search alpha, max atom move = 1 8.59555e-12 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51269 | 0.51269 | 0.51269 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020831 | 0.020831 | 0.020831 | 0.0 | 3.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.07 Other | | 0.06623 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9109 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9109 -127.90262 -127.90262 0.024819909 -0.018736961 0.028086124 0.065110563 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 9109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9109 -127.90262 -127.90262 0.024819909 -0.018736961 0.028086124 0.065110563 -127.90262 0 9151 -127.90262 -127.90262 0.00029738781 0.00061017901 -0.00010883635 0.00039082078 -127.90262 0 Loop time of 0.074264 on 1 procs for 42 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902624655 -127.902624655 -127.902624655 Force two-norm initial, final = 0.000155546 1.9344e-06 Force max component initial, final = 0.000133858 1.25444e-06 Final line search alpha, max atom move = 1 1.25444e-06 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063047 | 0.063047 | 0.063047 | 0.0 | 84.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026217 | 0.0026217 | 0.0026217 | 0.0 | 3.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.08 Other | | 0.008537 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9151 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9151 -127.90262 -127.90262 0.013116399 -0.0099567009 0.015617483 0.033688416 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 9151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9151 -127.90262 -127.90262 0.013116399 -0.0099567009 0.015617483 0.033688416 -127.90262 0 9200 -127.90262 -127.90262 -9.5914308e-06 0.00062956333 -0.00058388985 -7.4447774e-05 -127.90262 0 9300 -127.90262 -127.90262 -3.1440545e-07 -1.5901182e-07 -4.4698745e-07 -3.3721709e-07 -127.90262 0 9400 -127.90262 -127.90262 1.1851334e-07 1.5109486e-07 1.2339829e-07 8.104688e-08 -127.90262 0 9500 -127.90262 -127.90262 -1.7199546e-08 -4.966443e-08 -4.5633044e-09 2.629096e-09 -127.90262 0 9548 -127.90262 -127.90262 -1.1983366e-09 -1.4481675e-09 -9.0361043e-10 -1.243232e-09 -127.90262 0 Loop time of 0.693742 on 1 procs for 397 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 = -127.902623221 -127.902623221 -127.902623221 Force two-norm initial, final = 8.21288e-05 7.86527e-12 Force max component initial, final = 6.92586e-05 2.97723e-12 Final line search alpha, max atom move = 1 2.97723e-12 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59332 | 0.59332 | 0.59332 | 0.0 | 85.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023972 | 0.023972 | 0.023972 | 0.0 | 3.46 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.07 Other | | 0.07585 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9548 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9548 -127.90263 -127.90263 0.00081787797 -0.0023970576 0.0033666397 0.0014840518 -127.90263 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 9548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9548 -127.90263 -127.90263 0.00081787797 -0.0023970576 0.0033666397 0.0014840518 -127.90263 0 9600 -127.90263 -127.90263 1.8461036e-06 1.6808372e-06 2.02751e-06 1.8299636e-06 -127.90263 0 9630 -127.90263 -127.90263 -9.5998263e-08 -2.6422077e-07 -1.3850154e-07 1.1472753e-07 -127.90263 0 Loop time of 0.142027 on 1 procs for 82 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -127.902626552 -127.902626552 -127.902626552 Force two-norm initial, final = 1.10965e-05 1.40371e-09 Force max component initial, final = 6.92133e-06 5.432e-10 Final line search alpha, max atom move = 0.5 2.716e-10 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12089 | 0.12089 | 0.12089 | 0.0 | 85.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050051 | 0.0050051 | 0.0050051 | 0.0 | 3.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.02 Modify | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.08 Other | | 0.01599 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9630 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9630 -127.90262 -127.90262 0.0010911115 0.00017704982 -0.00013850695 0.0032347918 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 9630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9630 -127.90262 -127.90262 0.0010911115 0.00017704982 -0.00013850695 0.0032347918 -127.90262 0 9700 -127.90262 -127.90262 -9.4484724e-08 -6.2606046e-08 -1.4101644e-06 1.1893163e-06 -127.90262 0 9779 -127.90262 -127.90262 2.0984444e-10 5.0595072e-09 7.6330204e-10 -5.193276e-09 -127.90262 0 Loop time of 0.284537 on 1 procs for 149 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902624291 -127.902624291 -127.902624291 Force two-norm initial, final = 6.81014e-06 1.9417e-11 Force max component initial, final = 6.65027e-06 1.06766e-11 Final line search alpha, max atom move = 1 1.06766e-11 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24563 | 0.24563 | 0.24563 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009192 | 0.009192 | 0.009192 | 0.0 | 3.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.06 Other | | 0.02951 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9779 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9779 -127.90262 -127.90262 -0.0019090725 0.0022197387 -0.0032282519 -0.0047187043 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 9779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9779 -127.90262 -127.90262 -0.0019090725 0.0022197387 -0.0032282519 -0.0047187043 -127.90262 0 9800 -127.90262 -127.90262 0.00050986016 0.00055767192 0.00046189234 0.00051001622 -127.90262 0 9900 -127.90262 -127.90262 1.2592441e-07 6.8514589e-08 1.354486e-07 1.7381004e-07 -127.90262 0 9962 -127.90262 -127.90262 2.781724e-09 2.3659524e-09 5.1420233e-09 8.371963e-10 -127.90262 0 Loop time of 0.305919 on 1 procs for 183 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902623221 -127.902623221 -127.902623221 Force two-norm initial, final = 1.36315e-05 1.88077e-11 Force max component initial, final = 9.70098e-06 1.05713e-11 Final line search alpha, max atom move = 1 1.05713e-11 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26088 | 0.26088 | 0.26088 | 0.0 | 85.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010908 | 0.010908 | 0.010908 | 0.0 | 3.57 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.08 Other | | 0.03385 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9962 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9962 -127.90262 -127.90262 -0.0049093181 0.0042621635 -0.0063181183 -0.012671999 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 9962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9962 -127.90262 -127.90262 -0.0049093181 0.0042621635 -0.0063181183 -0.012671999 -127.90262 0 9985 -127.90262 -127.90262 8.8007649e-06 8.3016004e-05 -1.7881579e-05 -3.8732131e-05 -127.90262 0 Loop time of 0.041239 on 1 procs for 23 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 = -127.902623343 -127.902623343 -127.902623343 Force two-norm initial, final = 3.17453e-05 4.51749e-07 Force max component initial, final = 2.60518e-05 1.70669e-07 Final line search alpha, max atom move = 1 1.70669e-07 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035147 | 0.035147 | 0.035147 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 3.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.07 Other | | 0.00455 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9985 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9985 -127.90262 -127.90262 0.0028385058 -0.00230338 0.0035274337 0.0072914637 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 9985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9985 -127.90262 -127.90262 0.0028385058 -0.00230338 0.0035274337 0.0072914637 -127.90262 0 10000 -127.90262 -127.90262 -9.9423621e-06 -1.206908e-05 -8.504235e-06 -9.2537714e-06 -127.90262 0 10100 -127.90262 -127.90262 -3.7675187e-09 -1.7814563e-08 -4.2256735e-09 1.073768e-08 -127.90262 0 10200 -127.90262 -127.90262 -2.8276456e-09 -3.0560443e-09 -3.3678024e-09 -2.0590901e-09 -127.90262 0 10300 -127.90262 -127.90262 -8.4580301e-10 1.6667064e-09 -4.5981569e-09 3.9404153e-10 -127.90262 0 10400 -127.90262 -127.90262 6.0951487e-10 5.693539e-10 1.8609134e-09 -6.0172266e-10 -127.90262 0 10444 -127.90262 -127.90262 -5.7046504e-11 -1.9535709e-10 -1.0162547e-10 1.2584305e-10 -127.90262 0 Loop time of 1.0016 on 1 procs for 459 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 = -127.902623133 -127.902623133 -127.902623133 Force two-norm initial, final = 1.8054e-05 1.66076e-12 Force max component initial, final = 1.49902e-05 4.06296e-13 Final line search alpha, max atom move = 1 4.06296e-13 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85578 | 0.85578 | 0.85578 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027823 | 0.027823 | 0.027823 | 0.0 | 2.78 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.06 Other | | 0.1173 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10444 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10444 -127.90262 -127.90262 0.0020796422 -0.0018757838 0.002772842 0.0053418686 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 10444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10444 -127.90262 -127.90262 0.0020796422 -0.0018757838 0.002772842 0.0053418686 -127.90262 0 10500 -127.90262 -127.90262 -1.5291587e-07 4.1557018e-07 -8.6305193e-07 -1.1265858e-08 -127.90262 0 10600 -127.90262 -127.90262 1.1943492e-08 1.452702e-08 7.4986995e-09 1.3804757e-08 -127.90262 0 10603 -127.90262 -127.90262 2.5225232e-09 9.4220442e-10 3.1079124e-09 3.5174528e-09 -127.90262 0 Loop time of 0.263603 on 1 procs for 159 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902623221 -127.902623221 -127.902623221 Force two-norm initial, final = 1.35858e-05 1.57791e-11 Force max component initial, final = 1.09821e-05 7.23138e-12 Final line search alpha, max atom move = 1 7.23138e-12 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22487 | 0.22487 | 0.22487 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092652 | 0.0092652 | 0.0092652 | 0.0 | 3.51 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.07 Other | | 0.02923 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10603 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10603 -127.90262 -127.90262 -0.00094605815 0.00087406476 -0.0012898557 -0.0024223835 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 10603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10603 -127.90262 -127.90262 -0.00094605815 0.00087406476 -0.0012898557 -0.0024223835 -127.90262 0 10700 -127.90262 -127.90262 8.4801169e-09 4.07839e-09 1.7178167e-08 4.1837934e-09 -127.90262 0 10798 -127.90262 -127.90262 1.3951987e-08 1.7566444e-08 2.0188752e-08 4.1007634e-09 -127.90262 0 Loop time of 0.341724 on 1 procs for 195 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.90262314 -127.90262314 -127.90262314 Force two-norm initial, final = 6.22272e-06 5.57326e-11 Force max component initial, final = 4.98007e-06 4.15052e-11 Final line search alpha, max atom move = 1 4.15052e-11 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29075 | 0.29075 | 0.29075 | 0.0 | 85.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012011 | 0.012011 | 0.012011 | 0.0 | 3.51 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.01 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.07 Other | | 0.03869 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10798 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10798 -127.90262 -127.90262 -0.0011335624 0.0010017337 -0.0014829562 -0.0029194646 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 10798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10798 -127.90262 -127.90262 -0.0011335624 0.0010017337 -0.0014829562 -0.0029194646 -127.90262 0 10800 -127.90262 -127.90262 -0.0003267159 -0.00088114988 -0.00033791803 0.00023892022 -127.90262 0 10900 -127.90262 -127.90262 6.3479887e-08 3.8935887e-08 6.3263976e-08 8.8239798e-08 -127.90262 0 11000 -127.90262 -127.90262 -3.6621699e-09 -3.6255e-10 -2.7611853e-09 -7.8627745e-09 -127.90262 0 11001 -127.90262 -127.90262 5.6634659e-09 9.9621747e-09 9.7299554e-09 -2.7017323e-09 -127.90262 0 Loop time of 0.349589 on 1 procs for 203 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902623133 -127.902623133 -127.902623133 Force two-norm initial, final = 7.36418e-06 2.98376e-11 Force max component initial, final = 6.002e-06 2.04808e-11 Final line search alpha, max atom move = 1 2.04808e-11 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29753 | 0.29753 | 0.29753 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012355 | 0.012355 | 0.012355 | 0.0 | 3.53 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.07 Other | | 0.03938 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11001 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11001 -127.90262 -127.90262 -0.0013210857 0.0011293787 -0.0016760841 -0.0034165516 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 11001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11001 -127.90262 -127.90262 -0.0013210857 0.0011293787 -0.0016760841 -0.0034165516 -127.90262 0 11100 -127.90262 -127.90262 5.6036049e-08 4.0694073e-08 5.3410627e-08 7.4003447e-08 -127.90262 0 11200 -127.90262 -127.90262 -1.8486904e-09 -1.0158102e-09 -2.1673548e-09 -2.3629062e-09 -127.90262 0 11225 -127.90262 -127.90262 2.7317991e-10 2.599492e-10 -4.9344674e-10 1.0530373e-09 -127.90262 0 Loop time of 0.395248 on 1 procs for 224 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902623201 -127.902623201 -127.902623201 Force two-norm initial, final = 8.50919e-06 3.71216e-12 Force max component initial, final = 7.02394e-06 2.16489e-12 Final line search alpha, max atom move = 1 2.16489e-12 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33589 | 0.33589 | 0.33589 | 0.0 | 84.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013918 | 0.013918 | 0.013918 | 0.0 | 3.52 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.08 Other | | 0.04501 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11225 -127.90262 -127.90262 0.00068398628 -0.0005806414 0.00086218739 0.0017704129 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 11225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11225 -127.90262 -127.90262 0.00068398628 -0.0005806414 0.00086218739 0.0017704129 -127.90262 0 11300 -127.90262 -127.90262 -9.1938314e-10 2.5097152e-08 -4.5547621e-08 1.769232e-08 -127.90262 0 11345 -127.90262 -127.90262 9.9258629e-10 -3.7128987e-09 -3.1050256e-09 9.7956832e-09 -127.90262 0 Loop time of 0.194303 on 1 procs for 120 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 = -127.902623158 -127.902623158 -127.902623158 Force two-norm initial, final = 4.39792e-06 3.9914e-11 Force max component initial, final = 3.63972e-06 2.01385e-11 Final line search alpha, max atom move = 1 2.01385e-11 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16603 | 0.16603 | 0.16603 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067737 | 0.0067737 | 0.0067737 | 0.0 | 3.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.01 Modify | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.07 Other | | 0.02133 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11345 -127.90262 -127.90262 0.00063710821 -0.00054873211 0.00081390528 0.0016461515 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 11345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11345 -127.90262 -127.90262 0.00063710821 -0.00054873211 0.00081390528 0.0016461515 -127.90262 0 11400 -127.90262 -127.90262 1.8051e-08 7.587495e-06 5.5268837e-06 -1.3060226e-05 -127.90262 0 11500 -127.90262 -127.90262 2.1837764e-08 4.4098349e-08 8.7944927e-09 1.262045e-08 -127.90262 0 11553 -127.90262 -127.90262 1.1567787e-08 2.4468157e-08 1.1373025e-08 -1.1378206e-09 -127.90262 0 Loop time of 0.328994 on 1 procs for 208 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 = -127.902623133 -127.902623133 -127.902623133 Force two-norm initial, final = 4.11136e-06 5.72644e-11 Force max component initial, final = 3.38425e-06 5.0303e-11 Final line search alpha, max atom move = 1 5.0303e-11 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28171 | 0.28171 | 0.28171 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011415 | 0.011415 | 0.011415 | 0.0 | 3.47 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.08 Other | | 0.03556 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11553 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11553 -127.90262 -127.90262 0.00059023993 -0.00051679073 0.00076564028 0.0015218702 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 11553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11553 -127.90262 -127.90262 0.00059023993 -0.00051679073 0.00076564028 0.0015218702 -127.90262 0 11600 -127.90262 -127.90262 -2.7992125e-08 -1.3073396e-05 1.4971438e-05 -1.9820179e-06 -127.90262 0 11604 -127.90262 -127.90262 -1.1766503e-08 -2.9324328e-06 -2.9199472e-06 5.8170805e-06 -127.90262 0 Loop time of 0.090575 on 1 procs for 51 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 = -127.902623127 -127.902623127 -127.902623127 Force two-norm initial, final = 3.82508e-06 1.54582e-08 Force max component initial, final = 3.12875e-06 1.19591e-08 Final line search alpha, max atom move = 1 1.19591e-08 Iterations, force evaluations = 51 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076998 | 0.076998 | 0.076998 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032012 | 0.0032012 | 0.0032012 | 0.0 | 3.53 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.08 Other | | 0.01028 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11604 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11604 -127.90262 -127.90262 0.00054333769 -0.00048783442 0.00071442949 0.001403418 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 11604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11604 -127.90262 -127.90262 0.00054333769 -0.00048783442 0.00071442949 0.001403418 -127.90262 0 11700 -127.90262 -127.90262 -5.0213708e-08 -3.8705953e-08 -4.6736037e-08 -6.5199133e-08 -127.90262 0 11740 -127.90262 -127.90262 1.9122407e-08 2.0671308e-08 1.67477e-08 1.9948212e-08 -127.90262 0 Loop time of 0.227152 on 1 procs for 136 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.90262314 -127.90262314 -127.90262314 Force two-norm initial, final = 3.54813e-06 7.29392e-11 Force max component initial, final = 2.88523e-06 4.24973e-11 Final line search alpha, max atom move = 1 4.24973e-11 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19361 | 0.19361 | 0.19361 | 0.0 | 85.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008158 | 0.008158 | 0.008158 | 0.0 | 3.59 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.07 Other | | 0.02521 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11740 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11740 -127.90262 -127.90262 -0.00026579557 0.00023848238 -0.0003526228 -0.00068324629 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 11740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11740 -127.90262 -127.90262 -0.00026579557 0.00023848238 -0.0003526228 -0.00068324629 -127.90262 0 11800 -127.90262 -127.90262 -3.6695971e-07 -4.8044459e-07 -4.5082971e-07 -1.6960482e-07 -127.90262 0 11900 -127.90262 -127.90262 -1.4916531e-08 -2.1614476e-08 -9.9464525e-09 -1.3188663e-08 -127.90262 0 11931 -127.90262 -127.90262 -1.0912341e-09 -5.8705756e-09 1.0007111e-09 1.5961622e-09 -127.90262 0 Loop time of 0.334522 on 1 procs for 191 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 = -127.902623131 -127.902623131 -127.902623131 Force two-norm initial, final = 1.73387e-06 1.4281e-11 Force max component initial, final = 1.40466e-06 1.20691e-11 Final line search alpha, max atom move = 1 1.20691e-11 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2843 | 0.2843 | 0.2843 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011859 | 0.011859 | 0.011859 | 0.0 | 3.54 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.07 Other | | 0.03808 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11931 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11931 -127.90262 -127.90262 -0.0002775355 0.00024643414 -0.00036470842 -0.00071433223 -127.90262 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: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 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 : 11931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11931 -127.90262 -127.90262 -0.0002775355 0.00024643414 -0.00036470842 -0.00071433223 -127.90262 0 12000 -127.90262 -127.90262 -1.9747522e-07 7.0294644e-07 3.7583161e-07 -1.6712037e-06 -127.90262 0 12100 -127.90262 -127.90262 1.3708097e-08 3.4203174e-08 7.9004111e-10 6.1310761e-09 -127.90262 0 12144 -127.90262 -127.90262 -4.2588601e-10 3.7099771e-10 1.0033706e-09 -2.6520264e-09 -127.90262 0 Loop time of 0.344417 on 1 procs for 213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.902623127 -127.902623127 -127.902623127 Force two-norm initial, final = 1.80531e-06 6.38902e-12 Force max component initial, final = 1.46856e-06 5.45219e-12 Final line search alpha, max atom move = 1 5.45219e-12 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29394 | 0.29394 | 0.29394 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0122 | 0.0122 | 0.0122 | 0.0 | 3.54 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.07 Other | | 0.03796 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7533 ave 7533 max 7533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52000 ave 52000 max 52000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52000 Ave neighs/atom = 448.276 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:24 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.84092 4.84092 4.84092 Created orthogonal box = (0 0 0) to (5.92889 3.42304 162.104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.90518 6.84609 8.38471 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 = 14.5439 ghost atom cutoff = 14.5439 binsize = 7.27195, bins = 1 1 23 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) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -125.68041 -125.68041 5506.3529 -434.5956 -434.5956 17388.25 -125.68041 0 100 -127.62068 -127.62068 -4.7268081 -85.067737 126.3221 -55.434787 -127.62068 0 200 -127.62931 -127.62931 24.251801 -23.329146 59.293056 36.791492 -127.62931 0 300 -127.63422 -127.63422 -18.410204 -13.979256 -14.513688 -26.737667 -127.63422 0 400 -127.63484 -127.63484 1.4568228 12.265752 -6.2467703 -1.6485132 -127.63484 0 500 -127.63486 -127.63486 -0.74758316 -4.7443061 0.37630968 2.1252469 -127.63486 0 600 -127.63487 -127.63487 -0.63641086 0.34661632 -1.8442067 -0.41164218 -127.63487 0 700 -127.81821 -127.81821 1224.7123 2126.7361 640.38034 907.02058 -127.81821 0 800 -127.96911 -127.96911 -149.51926 -259.45834 10.614355 -199.7138 -127.96911 0 900 -128.03871 -128.03871 82.409871 -63.125413 200.05489 110.30014 -128.03871 0 1000 -128.07074 -128.07074 26.655605 -72.859366 3.6560282 149.17015 -128.07074 0 1100 -128.08296 -128.08296 12.382609 -83.784262 18.286849 102.64524 -128.08296 0 1200 -128.08655 -128.08655 81.685583 244.94002 -57.54127 57.657996 -128.08655 0 1300 -128.09518 -128.09518 -214.2549 -376.2155 -122.26098 -144.28822 -128.09518 0 1400 -128.09771 -128.09771 -29.005861 8.211165 -71.253637 -23.975111 -128.09771 0 1500 -128.0987 -128.0987 9.7549379 31.947169 -22.46909 19.786734 -128.0987 0 1600 -128.09898 -128.09898 0.77889138 -3.3347102 0.81793736 4.853447 -128.09898 0 1700 -128.09912 -128.09912 2.5356287 1.4898221 4.6356416 1.4814224 -128.09912 0 1800 -128.09916 -128.09916 8.7008254 12.331477 15.761431 -1.990432 -128.09916 0 1900 -128.09923 -128.09923 12.729743 23.056075 16.639365 -1.5062118 -128.09923 0 2000 -128.09933 -128.09933 5.8514196 -20.405266 8.1967804 29.762744 -128.09933 0 2100 -128.09937 -128.09937 1.6787698 1.2921624 5.4081141 -1.663967 -128.09937 0 2200 -128.09938 -128.09938 0.277262 0.53913691 -0.14503043 0.43767952 -128.09938 0 2300 -128.09938 -128.09938 0.46261324 0.49175109 0.42930643 0.46678218 -128.09938 0 2400 -128.09938 -128.09938 -0.14190605 0.099174454 -0.26800461 -0.25688799 -128.09938 0 2500 -128.09938 -128.09938 0.036596734 0.011304073 0.0779019 0.020584231 -128.09938 0 2600 -128.09938 -128.09938 0.095201777 0.052592954 0.25165287 -0.018640489 -128.09938 0 2700 -128.09938 -128.09938 0.023884497 0.036986887 0.0091728006 0.025493802 -128.09938 0 2800 -128.09938 -128.09938 0.010642193 0.015345974 0.020416826 -0.003836222 -128.09938 0 2900 -128.09938 -128.09938 -0.010333829 -0.0075484148 -0.016536003 -0.0069170693 -128.09938 0 3000 -128.09938 -128.09938 -0.0025299114 -0.0025705864 -0.0023962632 -0.0026228847 -128.09938 0 3100 -128.09938 -128.09938 -0.00072471128 -0.0012155224 -0.00029476907 -0.00066384239 -128.09938 0 3200 -128.09938 -128.09938 -0.00011256279 -0.0013725767 -0.00065993127 0.0016948196 -128.09938 0 3300 -128.09938 -128.09938 2.3327513e-07 -1.2325587e-05 -8.7261915e-06 2.1751604e-05 -128.09938 0 3400 -128.09938 -128.09938 2.4939117e-06 2.8960039e-06 2.4274719e-06 2.1582593e-06 -128.09938 0 3500 -128.09938 -128.09938 -1.3001338e-08 -1.3597904e-07 1.0925894e-07 -1.2283908e-08 -128.09938 0 3533 -128.09938 -128.09938 1.6828904e-09 -3.9755486e-08 -1.5690656e-08 6.0494813e-08 -128.09938 0 Loop time of 6.29373 on 1 procs for 3533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.680414404 -128.099377999 -128.099377999 Force two-norm initial, final = 37.9388 1.71813e-10 Force max component initial, final = 35.7048 1.2422e-10 Final line search alpha, max atom move = 1 1.2422e-10 Iterations, force evaluations = 3533 7061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2039 | 4.2039 | 4.2039 | 0.0 | 66.80 Neigh | 1.3022 | 1.3022 | 1.3022 | 0.0 | 20.69 Comm | 0.26398 | 0.26398 | 0.26398 | 0.0 | 4.19 Output | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5228 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7644 ave 7644 max 7644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51158 ave 51158 max 51158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51158 Ave neighs/atom = 441.017 Neighbor list builds = 1332 Dangerous builds = 848 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3533 -125.66616 -125.66616 5478.301 1142.6452 -1965.8874 17258.145 -125.66616 0 3600 -127.55584 -127.55584 -12.74244 -2.6043864 38.476241 -74.099174 -127.55584 0 3700 -127.58932 -127.58932 -23.43475 -81.54237 -70.92991 82.168031 -127.58932 0 3800 -127.59551 -127.59551 -8.0190789 -6.5980223 -3.5206847 -13.93853 -127.59551 0 3900 -127.78736 -127.78736 232.3277 157.45741 288.46664 251.05906 -127.78736 0 4000 -128.01741 -128.01741 70.416062 -300.78515 398.02004 114.01329 -128.01741 0 4100 -128.06625 -128.06625 -0.82031253 45.11659 -62.608706 15.031178 -128.06625 0 4200 -128.09333 -128.09333 -31.490589 12.952415 21.068653 -128.49284 -128.09333 0 4300 -128.102 -128.102 4.9139424 5.0327582 8.816281 0.89278801 -128.102 0 4400 -128.11626 -128.11626 -31.622709 -51.057917 -33.514955 -10.295256 -128.11626 0 4500 -128.1208 -128.1208 12.853915 -18.629689 25.400899 31.790535 -128.1208 0 4600 -128.12331 -128.12331 39.35899 43.961332 39.496221 34.619418 -128.12331 0 4700 -128.12676 -128.12676 -14.150887 -1.1086226 -8.5692333 -32.774806 -128.12676 0 4800 -128.12799 -128.12799 -1.7395384 -1.619368 0.16025238 -3.7594995 -128.12799 0 4900 -128.1281 -128.1281 -0.60339117 -0.64587428 -0.39784836 -0.76645087 -128.1281 0 5000 -128.12819 -128.12819 -2.6753045 -2.5844164 -3.2605807 -2.1809163 -128.12819 0 5100 -128.12831 -128.12831 -0.48177617 -0.33885129 -0.66242164 -0.44405558 -128.12831 0 5200 -128.12831 -128.12831 0.07413743 -0.42048652 0.025464535 0.61743428 -128.12831 0 5300 -128.12831 -128.12831 -0.24628252 -0.12471592 -0.36410006 -0.25003157 -128.12831 0 5400 -128.12831 -128.12831 -0.38397492 -0.49564041 -0.14855247 -0.50773189 -128.12831 0 5500 -128.12831 -128.12831 -0.38889026 -0.54628373 -0.19040138 -0.42998568 -128.12831 0 5600 -128.12831 -128.12831 -0.16137154 -0.35373553 0.0025436509 -0.13292273 -128.12831 0 5700 -128.12831 -128.12831 -0.13262532 0.19445132 -0.31305265 -0.27927464 -128.12831 0 5800 -128.12831 -128.12831 -0.034122263 -0.018565166 -0.050099077 -0.033702545 -128.12831 0 5900 -128.12831 -128.12831 0.0053473923 0.024613957 -0.0020044684 -0.0065673121 -128.12831 0 5949 -128.12831 -128.12831 -0.00068629896 -0.0070523637 0.0015871196 0.0034063472 -128.12831 0 Loop time of 4.53335 on 1 procs for 2416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -125.666157608 -128.128313609 -128.128313609 Force two-norm initial, final = 37.8988 1.64658e-05 Force max component initial, final = 35.4425 1.4449e-05 Final line search alpha, max atom move = 1 1.4449e-05 Iterations, force evaluations = 2416 4828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8848 | 2.8848 | 2.8848 | 0.0 | 63.63 Neigh | 1.1013 | 1.1013 | 1.1013 | 0.0 | 24.29 Comm | 0.19386 | 0.19386 | 0.19386 | 0.0 | 4.28 Output | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3529 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7534 ave 7534 max 7534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52034 ave 52034 max 52034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52034 Ave neighs/atom = 448.569 Neighbor list builds = 1122 Dangerous builds = 758 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5949 -128.13114 -128.13114 8.6412022 11.665617 11.700932 2.5570581 -128.13114 0 6000 -128.13115 -128.13115 -0.0028351937 0.008702433 -0.023809934 0.0066019196 -128.13115 0 6092 -128.13115 -128.13115 0.0010261383 -1.4187428e-05 0.0021885857 0.00090401647 -128.13115 0 Loop time of 0.199852 on 1 procs for 143 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -128.131144948 -128.131145202 -128.131145202 Force two-norm initial, final = 0.0343339 6.16113e-06 Force max component initial, final = 0.0240269 4.49411e-06 Final line search alpha, max atom move = 1 4.49411e-06 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17098 | 0.17098 | 0.17098 | 0.0 | 85.55 Neigh | 0.0021088 | 0.0021088 | 0.0021088 | 0.0 | 1.06 Comm | 0.0069261 | 0.0069261 | 0.0069261 | 0.0 | 3.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.06 Other | | 0.01969 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7543 ave 7543 max 7543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52060 ave 52060 max 52060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52060 Ave neighs/atom = 448.793 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6092 -127.8354 -127.8354 721.84322 -855.95374 1140.6349 1880.8484 -127.8354 0 6100 -127.88537 -127.88537 12.560876 85.548628 -76.007602 28.141601 -127.88537 0 6200 -127.9037 -127.9037 -5.0247015 -9.7641747 -4.8978461 -0.41208369 -127.9037 0 6300 -127.9041 -127.9041 -0.72054854 -1.3608634 -2.1393087 1.3385264 -127.9041 0 6400 -127.9041 -127.9041 -0.072408802 -0.027752537 -0.0093288588 -0.18014501 -127.9041 0 6500 -127.9041 -127.9041 0.00014808556 0.00029856562 -0.00026659652 0.0004122876 -127.9041 0 6600 -127.9041 -127.9041 8.5459218e-05 0.00012070838 7.1477066e-05 6.4192206e-05 -127.9041 0 6700 -127.9041 -127.9041 2.7838964e-07 6.0174726e-08 1.0063689e-06 -2.3137475e-07 -127.9041 0 6800 -127.9041 -127.9041 -2.777419e-08 -5.8170097e-08 -3.1451693e-08 6.2992204e-09 -127.9041 0 6862 -127.9041 -127.9041 5.5529953e-09 8.2471118e-09 4.1153937e-09 4.2964805e-09 -127.9041 0 Loop time of 1.21308 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.835402558 -127.904102439 -127.904102439 Force two-norm initial, final = 4.94286 2.21403e-11 Force max component initial, final = 3.86223 1.69732e-11 Final line search alpha, max atom move = 1 1.69732e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91675 | 0.91675 | 0.91675 | 0.0 | 75.57 Neigh | 0.14049 | 0.14049 | 0.14049 | 0.0 | 11.58 Comm | 0.046135 | 0.046135 | 0.046135 | 0.0 | 3.80 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.06 Other | | 0.1087 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 139 Dangerous builds = 99 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6862 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6862 -127.90399 -127.90399 0.28420781 -0.19419799 0.29305448 0.75376694 -127.90399 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 6862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6862 -127.90399 -127.90399 0.28420781 -0.19419799 0.29305448 0.75376694 -127.90399 0 6900 -127.90399 -127.90399 -0.0067998364 0.053216595 -0.071799265 -0.0018168393 -127.90399 0 7000 -127.90399 -127.90399 -1.0635257e-06 9.2433068e-06 -5.7961555e-06 -6.6377283e-06 -127.90399 0 7100 -127.90399 -127.90399 -1.2919761e-07 -5.2095071e-07 1.8324717e-06 -1.6991138e-06 -127.90399 0 7147 -127.90399 -127.90399 7.3754298e-09 -2.0621897e-08 2.1886842e-08 2.0861345e-08 -127.90399 0 Loop time of 0.42026 on 1 procs for 285 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 = -127.90399187 -127.903991884 -127.903991884 Force two-norm initial, final = 0.00175214 7.56424e-11 Force max component initial, final = 0.00154965 4.49967e-11 Final line search alpha, max atom move = 1 4.49967e-11 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3608 | 0.3608 | 0.3608 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014689 | 0.014689 | 0.014689 | 0.0 | 3.50 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.08 Other | | 0.04437 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7147 -127.90396 -127.90396 0.092258935 -0.06350138 0.095353799 0.24492438 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 7147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7147 -127.90396 -127.90396 0.092258935 -0.06350138 0.095353799 0.24492438 -127.90396 0 7200 -127.90396 -127.90396 0.0003510344 0.0008306823 -0.00074558962 0.00096801052 -127.90396 0 7247 -127.90396 -127.90396 1.1021958e-05 3.3844243e-06 9.482086e-06 2.0199365e-05 -127.90396 0 Loop time of 0.14368 on 1 procs for 100 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.903957519 -127.903957521 -127.903957521 Force two-norm initial, final = 0.000570286 6.26248e-08 Force max component initial, final = 0.000503535 4.15274e-08 Final line search alpha, max atom move = 1 4.15274e-08 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12379 | 0.12379 | 0.12379 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050297 | 0.0050297 | 0.0050297 | 0.0 | 3.50 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.09 Other | | 0.01471 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7247 -127.904 -127.904 -0.099675376 0.067164572 -0.10229749 -0.26389321 -127.904 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 7247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7247 -127.904 -127.904 -0.099675376 0.067164572 -0.10229749 -0.26389321 -127.904 0 7300 -127.904 -127.904 0.018448142 0.0090244999 0.021490661 0.024829265 -127.904 0 7400 -127.904 -127.904 9.5624855e-06 6.0463549e-05 -3.2843971e-05 1.0678782e-06 -127.904 0 7500 -127.904 -127.904 9.5438896e-09 -1.3885732e-08 2.4886254e-08 1.7631147e-08 -127.904 0 7600 -127.904 -127.904 -5.2083419e-08 -1.906975e-08 -6.7161841e-08 -7.0018667e-08 -127.904 0 7672 -127.904 -127.904 1.7204914e-09 8.9149581e-10 1.9983341e-09 2.2716442e-09 -127.904 0 Loop time of 0.586772 on 1 procs for 425 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.903999355 -127.903999356 -127.903999356 Force two-norm initial, final = 0.000611679 1.04827e-11 Force max component initial, final = 0.000542533 4.67023e-12 Final line search alpha, max atom move = 1 4.67023e-12 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50642 | 0.50642 | 0.50642 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020367 | 0.020367 | 0.020367 | 0.0 | 3.47 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.07 Other | | 0.05944 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7672 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7672 -127.90397 -127.90397 0.073840078 -0.049916781 0.075866037 0.19557098 -127.90397 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 7672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7672 -127.90397 -127.90397 0.073840078 -0.049916781 0.075866037 0.19557098 -127.90397 0 7700 -127.90397 -127.90397 0.0056996619 -0.00058766968 0.016108902 0.0015777538 -127.90397 0 7800 -127.90397 -127.90397 1.7272101e-06 1.5954116e-05 -1.0256174e-05 -5.1631172e-07 -127.90397 0 7900 -127.90397 -127.90397 1.2586535e-08 1.5486981e-08 4.4381872e-09 1.7834438e-08 -127.90397 0 7923 -127.90397 -127.90397 6.7966273e-10 1.1828437e-09 -1.8518653e-10 1.041331e-09 -127.90397 0 Loop time of 0.350831 on 1 procs for 251 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 = -127.903968913 -127.903968914 -127.903968914 Force two-norm initial, final = 0.000453602 7.99449e-12 Force max component initial, final = 0.00040207 2.43178e-12 Final line search alpha, max atom move = 1 2.43178e-12 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30263 | 0.30263 | 0.30263 | 0.0 | 86.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012149 | 0.012149 | 0.012149 | 0.0 | 3.46 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.07 Other | | 0.0357 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7923 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7923 -127.90396 -127.90396 0.025852586 -0.017249272 0.026448352 0.068358677 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 7923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7923 -127.90396 -127.90396 0.025852586 -0.017249272 0.026448352 0.068358677 -127.90396 0 8000 -127.90396 -127.90396 -5.7387803e-07 6.2590214e-06 -1.0177316e-05 2.1966601e-06 -127.90396 0 8100 -127.90396 -127.90396 -9.575553e-09 -9.8153616e-09 -7.1576711e-10 -1.819553e-08 -127.90396 0 8140 -127.90396 -127.90396 -1.9698374e-09 -1.7415686e-09 -1.9421773e-09 -2.2257665e-09 -127.90396 0 Loop time of 0.287506 on 1 procs for 217 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 = -127.903957521 -127.903957521 -127.903957521 Force two-norm initial, final = 0.000158178 9.03571e-12 Force max component initial, final = 0.000140537 4.57591e-12 Final line search alpha, max atom move = 1 4.57591e-12 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2491 | 0.2491 | 0.2491 | 0.0 | 86.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098641 | 0.0098641 | 0.0098641 | 0.0 | 3.43 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.07 Other | | 0.0283 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8140 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8140 -127.90397 -127.90397 -0.022134623 0.015416058 -0.022966757 -0.058853171 -127.90397 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 8140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8140 -127.90397 -127.90397 -0.022134623 0.015416058 -0.022966757 -0.058853171 -127.90397 0 8200 -127.90397 -127.90397 -3.2005233e-06 -4.4215803e-05 6.8184027e-05 -3.3569794e-05 -127.90397 0 8300 -127.90397 -127.90397 -4.4889992e-09 -7.0822672e-09 1.3463279e-10 -6.5193631e-09 -127.90397 0 8358 -127.90397 -127.90397 -1.6586581e-09 -7.6084627e-10 -1.8550387e-09 -2.3600893e-09 -127.90397 0 Loop time of 0.309661 on 1 procs for 218 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 = -127.903965178 -127.903965178 -127.903965178 Force two-norm initial, final = 0.000137444 1.05847e-11 Force max component initial, final = 0.000120995 4.85206e-12 Final line search alpha, max atom move = 1 4.85206e-12 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26692 | 0.26692 | 0.26692 | 0.0 | 86.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010779 | 0.010779 | 0.010779 | 0.0 | 3.48 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.08 Other | | 0.03168 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8358 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8358 -127.90396 -127.90396 0.017065924 -0.011791396 0.017660551 0.045328616 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 8358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8358 -127.90396 -127.90396 0.017065924 -0.011791396 0.017660551 0.045328616 -127.90396 0 8400 -127.90396 -127.90396 -5.0157294e-06 -0.00029135648 -0.00039381352 0.00067012282 -127.90396 0 8500 -127.90396 -127.90396 1.8696959e-07 1.7757218e-07 2.0680392e-07 1.7653267e-07 -127.90396 0 8579 -127.90396 -127.90396 4.6677947e-10 6.2890156e-11 3.3958636e-10 9.9786188e-10 -127.90396 0 Loop time of 0.312382 on 1 procs for 221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.903958968 -127.903958968 -127.903958968 Force two-norm initial, final = 0.000105642 4.71688e-12 Force max component initial, final = 9.31902e-05 2.05148e-12 Final line search alpha, max atom move = 1 2.05148e-12 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26924 | 0.26924 | 0.26924 | 0.0 | 86.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010909 | 0.010909 | 0.010909 | 0.0 | 3.49 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.07 Other | | 0.03196 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8579 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8579 -127.90396 -127.90396 0.005069069 -0.0036249576 0.0053066411 0.013525524 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 8579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8579 -127.90396 -127.90396 0.005069069 -0.0036249576 0.0053066411 0.013525524 -127.90396 0 8600 -127.90396 -127.90396 4.2233598e-05 4.1592884e-05 3.2253691e-05 5.285422e-05 -127.90396 0 8700 -127.90396 -127.90396 -1.8597055e-08 7.3216721e-08 2.9353317e-08 -1.583612e-07 -127.90396 0 8717 -127.90396 -127.90396 -2.112413e-09 2.2202593e-08 1.263104e-08 -4.1170872e-08 -127.90396 0 Loop time of 0.207788 on 1 procs for 138 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 = -127.903957521 -127.903957521 -127.903957521 Force two-norm initial, final = 3.18372e-05 9.99312e-11 Force max component initial, final = 2.78068e-05 8.46423e-11 Final line search alpha, max atom move = 1 8.46423e-11 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17843 | 0.17843 | 0.17843 | 0.0 | 85.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072348 | 0.0072348 | 0.0072348 | 0.0 | 3.48 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.07 Other | | 0.02193 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8717 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8717 -127.90396 -127.90396 -0.0069277802 0.004541372 -0.0070471073 -0.018277605 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 8717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8717 -127.90396 -127.90396 -0.0069277802 0.004541372 -0.0070471073 -0.018277605 -127.90396 0 8800 -127.90396 -127.90396 2.4737961e-06 2.561981e-06 2.1803766e-06 2.6790307e-06 -127.90396 0 8853 -127.90396 -127.90396 -6.7437754e-09 1.3259137e-07 -4.4062746e-08 -1.0875995e-07 -127.90396 0 Loop time of 0.187376 on 1 procs for 136 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.903960836 -127.903960836 -127.903960836 Force two-norm initial, final = 4.2186e-05 3.64996e-10 Force max component initial, final = 3.75765e-05 2.72592e-10 Final line search alpha, max atom move = 1 2.72592e-10 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16161 | 0.16161 | 0.16161 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064378 | 0.0064378 | 0.0064378 | 0.0 | 3.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.07 Other | | 0.01917 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8853 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8853 -127.90396 -127.90396 0.004963504 -0.0032913454 0.0050677565 0.013114101 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 8853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8853 -127.90396 -127.90396 0.004963504 -0.0032913454 0.0050677565 0.013114101 -127.90396 0 8900 -127.90396 -127.90396 -2.388081e-05 -3.1413067e-05 -1.8951503e-05 -2.1277859e-05 -127.90396 0 9000 -127.90396 -127.90396 2.1121312e-07 2.5574991e-07 3.8896025e-08 3.3899342e-07 -127.90396 0 9100 -127.90396 -127.90396 2.3166491e-09 8.7440267e-09 -1.2330395e-08 1.0536316e-08 -127.90396 0 9200 -127.90396 -127.90396 2.1009867e-10 4.9354559e-09 1.1628188e-09 -5.4679787e-09 -127.90396 0 9233 -127.90396 -127.90396 3.4830641e-10 3.8175402e-10 3.8174898e-10 2.8141622e-10 -127.90396 0 Loop time of 0.511129 on 1 procs for 380 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.903958583 -127.903958583 -127.903958583 Force two-norm initial, final = 3.03159e-05 1.73042e-12 Force max component initial, final = 2.6961e-05 7.8484e-13 Final line search alpha, max atom move = 1 7.8484e-13 Iterations, force evaluations = 380 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44172 | 0.44172 | 0.44172 | 0.0 | 86.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017728 | 0.017728 | 0.017728 | 0.0 | 3.47 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.07 Other | | 0.05121 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9233 -127.90396 -127.90396 0.0019642939 -0.0012498926 0.0019793497 0.0051634245 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 9233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9233 -127.90396 -127.90396 0.0019642939 -0.0012498926 0.0019793497 0.0051634245 -127.90396 0 9300 -127.90396 -127.90396 2.4336071e-07 -3.1134392e-07 -1.8223099e-07 1.2236571e-06 -127.90396 0 9332 -127.90396 -127.90396 3.4748765e-07 -7.7547857e-08 6.6383665e-07 4.5617414e-07 -127.90396 0 Loop time of 0.140323 on 1 procs for 99 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.903957521 -127.903957521 -127.903957521 Force two-norm initial, final = 1.18858e-05 1.74323e-09 Force max component initial, final = 1.06154e-05 1.36477e-09 Final line search alpha, max atom move = 1 1.36477e-09 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12086 | 0.12086 | 0.12086 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048645 | 0.0048645 | 0.0048645 | 0.0 | 3.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.07 Other | | 0.01447 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9332 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9332 -127.90396 -127.90396 -0.0010345747 0.00079160549 -0.0011084274 -0.0027869022 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 9332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9332 -127.90396 -127.90396 -0.0010345747 0.00079160549 -0.0011084274 -0.0027869022 -127.90396 0 9400 -127.90396 -127.90396 -4.2875105e-06 -3.1711244e-06 -5.6365668e-06 -4.0548402e-06 -127.90396 0 9427 -127.90396 -127.90396 2.8875165e-09 -1.1653078e-08 -1.0135065e-08 3.0450693e-08 -127.90396 0 Loop time of 0.137029 on 1 procs for 95 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 = -127.903957649 -127.903957649 -127.903957649 Force two-norm initial, final = 6.74503e-06 2.39413e-10 Force max component initial, final = 5.72953e-06 6.4441e-11 Final line search alpha, max atom move = 1 6.4441e-11 Iterations, force evaluations = 95 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11793 | 0.11793 | 0.11793 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047114 | 0.0047114 | 0.0047114 | 0.0 | 3.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.07 Other | | 0.01428 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9427 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9427 -127.90396 -127.90396 0.00089236667 -0.00065105105 0.00094059143 0.0023875596 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 9427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9427 -127.90396 -127.90396 0.00089236667 -0.00065105105 0.00094059143 0.0023875596 -127.90396 0 9500 -127.90396 -127.90396 -7.7254572e-06 -5.3118895e-06 -1.3408942e-05 -4.4555405e-06 -127.90396 0 9600 -127.90396 -127.90396 -3.3864993e-08 -9.5602242e-09 -1.1280925e-07 2.0774496e-08 -127.90396 0 9619 -127.90396 -127.90396 6.4828249e-09 5.3097906e-09 9.6702317e-09 4.4684524e-09 -127.90396 0 Loop time of 0.274402 on 1 procs for 192 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 = -127.903957436 -127.903957436 -127.903957436 Force two-norm initial, final = 5.66006e-06 2.56885e-11 Force max component initial, final = 4.90853e-06 1.98808e-11 Final line search alpha, max atom move = 1 1.98808e-11 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2364 | 0.2364 | 0.2364 | 0.0 | 86.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095842 | 0.0095842 | 0.0095842 | 0.0 | 3.49 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.07 Other | | 0.02819 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9619 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9619 -127.90396 -127.90396 0.00014256626 -0.00014063974 0.00016850072 0.0003998378 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 9619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9619 -127.90396 -127.90396 0.00014256626 -0.00014063974 0.00016850072 0.0003998378 -127.90396 0 9700 -127.90396 -127.90396 6.4561952e-08 1.9240646e-07 -6.0471033e-08 6.1750434e-08 -127.90396 0 9799 -127.90396 -127.90396 -9.5019532e-09 -1.1633582e-08 -5.8320351e-09 -1.1040243e-08 -127.90396 0 Loop time of 0.245658 on 1 procs for 180 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 = -127.903957521 -127.903957521 -127.903957521 Force two-norm initial, final = 1.17381e-06 3.75427e-11 Force max component initial, final = 8.22018e-07 2.39172e-11 Final line search alpha, max atom move = 1 2.39172e-11 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21222 | 0.21222 | 0.21222 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086532 | 0.0086532 | 0.0086532 | 0.0 | 3.52 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.08 Other | | 0.02456 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9799 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9799 -127.90396 -127.90396 2.2436141e-05 6.511585e-06 1.2262416e-05 4.8534422e-05 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 9799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9799 -127.90396 -127.90396 2.2436141e-05 6.511585e-06 1.2262416e-05 4.8534422e-05 -127.90396 0 9800 -127.90396 -127.90396 -0.00021310239 -0.00014121492 -0.00016387925 -0.00033421301 -127.90396 0 9900 -127.90396 -127.90396 -3.6955879e-08 -3.7192171e-08 -7.2481896e-08 -1.1935693e-09 -127.90396 0 9965 -127.90396 -127.90396 -9.7930695e-09 -3.0699767e-10 -1.4358509e-08 -1.4713702e-08 -127.90396 0 Loop time of 0.227392 on 1 procs for 166 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.903957441 -127.903957441 -127.903957441 Force two-norm initial, final = 3.05723e-07 4.25869e-11 Force max component initial, final = 1.05088e-07 3.02496e-11 Final line search alpha, max atom move = 1 3.02496e-11 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19647 | 0.19647 | 0.19647 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078657 | 0.0078657 | 0.0078657 | 0.0 | 3.46 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.07 Other | | 0.02285 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9965 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9965 -127.90396 -127.90396 -0.00016501512 0.00013412136 -0.00018077358 -0.00044839313 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 9965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9965 -127.90396 -127.90396 -0.00016501512 0.00013412136 -0.00018077358 -0.00044839313 -127.90396 0 10000 -127.90396 -127.90396 -9.1334976e-08 5.6321247e-06 -7.4705457e-06 1.564416e-06 -127.90396 0 10063 -127.90396 -127.90396 -4.9681399e-08 -4.4994449e-08 -4.5409335e-08 -5.8640412e-08 -127.90396 0 Loop time of 0.137413 on 1 procs for 98 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 = -127.903957436 -127.903957436 -127.903957436 Force two-norm initial, final = 1.12319e-06 1.94437e-10 Force max component initial, final = 9.21842e-07 1.20558e-10 Final line search alpha, max atom move = 1 1.20558e-10 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11873 | 0.11873 | 0.11873 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047133 | 0.0047133 | 0.0047133 | 0.0 | 3.43 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.07 Other | | 0.01385 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10063 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10063 -127.90396 -127.90396 -0.00035250587 0.00026167513 -0.00037383212 -0.00094536062 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 10063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10063 -127.90396 -127.90396 -0.00035250587 0.00026167513 -0.00037383212 -0.00094536062 -127.90396 0 10100 -127.90396 -127.90396 6.5816361e-09 -5.4958434e-07 2.5914979e-07 3.1017946e-07 -127.90396 0 10137 -127.90396 -127.90396 -3.8124834e-08 1.5827604e-07 -1.0909316e-07 -1.6355739e-07 -127.90396 0 Loop time of 0.101796 on 1 procs for 74 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -127.903957505 -127.903957505 -127.903957505 Force two-norm initial, final = 2.25704e-06 1.89559e-09 Force max component initial, final = 1.94355e-06 6.14167e-10 Final line search alpha, max atom move = 0.5 3.07083e-10 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087998 | 0.087998 | 0.087998 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034914 | 0.0034914 | 0.0034914 | 0.0 | 3.43 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.02 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.06 Other | | 0.01022 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10137 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10137 -127.90396 -127.90396 0.0001996214 -0.00014665167 0.0002109128 0.00053460308 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 10137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10137 -127.90396 -127.90396 0.0001996214 -0.00014665167 0.0002109128 0.00053460308 -127.90396 0 10200 -127.90396 -127.90396 -1.1710999e-07 -9.297668e-07 -3.361602e-07 9.1459702e-07 -127.90396 0 10282 -127.90396 -127.90396 -6.0331832e-10 1.0168312e-10 -1.6696655e-09 -2.4197253e-10 -127.90396 0 Loop time of 0.202605 on 1 procs for 145 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 = -127.903957461 -127.903957461 -127.903957461 Force two-norm initial, final = 1.2713e-06 8.4747e-12 Force max component initial, final = 1.09908e-06 3.43263e-12 Final line search alpha, max atom move = 1 3.43263e-12 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17524 | 0.17524 | 0.17524 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069857 | 0.0069857 | 0.0069857 | 0.0 | 3.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.07 Other | | 0.02021 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10282 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10282 -127.90396 -127.90396 0.00015279621 -0.00011491019 0.00016276333 0.0004105355 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 10282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10282 -127.90396 -127.90396 0.00015279621 -0.00011491019 0.00016276333 0.0004105355 -127.90396 0 10300 -127.90396 -127.90396 8.2925806e-06 9.65068e-06 7.0220951e-06 8.2049666e-06 -127.90396 0 10400 -127.90396 -127.90396 -4.4629237e-10 -2.2890061e-08 1.5256924e-09 2.0025491e-08 -127.90396 0 10456 -127.90396 -127.90396 -2.8233578e-09 3.9245227e-09 -5.7453154e-09 -6.6492807e-09 -127.90396 0 Loop time of 0.247218 on 1 procs for 174 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.903957436 -127.903957436 -127.903957436 Force two-norm initial, final = 9.85632e-07 2.05531e-11 Force max component initial, final = 8.44011e-07 1.36701e-11 Final line search alpha, max atom move = 1 1.36701e-11 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2129 | 0.2129 | 0.2129 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086462 | 0.0086462 | 0.0086462 | 0.0 | 3.50 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.07 Other | | 0.02544 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10456 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10456 -127.90396 -127.90396 0.00010593125 -8.3006732e-05 0.00011450236 0.00028629812 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 10456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10456 -127.90396 -127.90396 0.00010593125 -8.3006732e-05 0.00011450236 0.00028629812 -127.90396 0 10500 -127.90396 -127.90396 -5.6624227e-06 -7.4811161e-06 -5.3777665e-06 -4.1283855e-06 -127.90396 0 10528 -127.90396 -127.90396 2.7843132e-08 -3.9510969e-08 9.3196102e-08 2.9844262e-08 -127.90396 0 Loop time of 0.102675 on 1 procs for 72 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -127.903957429 -127.903957429 -127.903957429 Force two-norm initial, final = 7.01726e-07 4.47178e-10 Force max component initial, final = 5.88594e-07 1.916e-10 Final line search alpha, max atom move = 0.5 9.58e-11 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088418 | 0.088418 | 0.088418 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035951 | 0.0035951 | 0.0035951 | 0.0 | 3.50 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.07 Other | | 0.01057 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10528 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10528 -127.90396 -127.90396 5.9099177e-05 -5.1150549e-05 6.634442e-05 0.00016210366 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 10528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10528 -127.90396 -127.90396 5.9099177e-05 -5.1150549e-05 6.634442e-05 0.00016210366 -127.90396 0 10600 -127.90396 -127.90396 -7.9724213e-09 -7.1175079e-07 3.0803749e-07 3.7979603e-07 -127.90396 0 10700 -127.90396 -127.90396 1.9353502e-10 5.6162688e-09 -7.0626091e-09 2.0269454e-09 -127.90396 0 10748 -127.90396 -127.90396 9.8686947e-10 1.4645573e-09 9.1563043e-10 5.8042067e-10 -127.90396 0 Loop time of 0.296825 on 1 procs for 220 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -127.903957441 -127.903957441 -127.903957441 Force two-norm initial, final = 4.24316e-07 5.94072e-12 Force max component initial, final = 3.33266e-07 3.01095e-12 Final line search alpha, max atom move = 1 3.01095e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25658 | 0.25658 | 0.25658 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010305 | 0.010305 | 0.010305 | 0.0 | 3.47 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.07 Other | | 0.02969 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10748 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10748 -127.90396 -127.90396 -2.3676817e-05 2.1569532e-05 -2.7092568e-05 -6.5507415e-05 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 10748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10748 -127.90396 -127.90396 -2.3676817e-05 2.1569532e-05 -2.7092568e-05 -6.5507415e-05 -127.90396 0 10800 -127.90396 -127.90396 -5.6810473e-08 -1.3696183e-07 2.4478866e-08 -5.7948455e-08 -127.90396 0 10900 -127.90396 -127.90396 1.863943e-08 -2.9891908e-08 8.6316204e-08 -5.0600662e-10 -127.90396 0 10955 -127.90396 -127.90396 -1.607763e-09 -1.0950053e-09 -1.0428841e-09 -2.6853997e-09 -127.90396 0 Loop time of 0.294049 on 1 procs for 207 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 = -127.903957433 -127.903957433 -127.903957433 Force two-norm initial, final = 1.78756e-07 1.09189e-11 Force max component initial, final = 1.34675e-07 5.52086e-12 Final line search alpha, max atom move = 1 5.52086e-12 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25319 | 0.25319 | 0.25319 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010205 | 0.010205 | 0.010205 | 0.0 | 3.47 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.07 Other | | 0.03038 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10955 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10955 -127.90396 -127.90396 -3.5395086e-05 2.9541884e-05 -3.9158713e-05 -9.6568428e-05 -127.90396 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: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 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 : 10955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10955 -127.90396 -127.90396 -3.5395086e-05 2.9541884e-05 -3.9158713e-05 -9.6568428e-05 -127.90396 0 11000 -127.90396 -127.90396 -1.4571767e-09 -3.9412133e-09 -8.81395e-09 8.3836332e-09 -127.90396 0 11100 -127.90396 -127.90396 4.4236149e-09 -1.0318538e-08 3.3067997e-08 -9.4786146e-09 -127.90396 0 11200 -127.90396 -127.90396 -1.6104515e-08 -1.1295882e-08 -2.2500748e-08 -1.4516916e-08 -127.90396 0 11227 -127.90396 -127.90396 5.4122397e-10 1.702183e-10 1.8647634e-09 -4.1130978e-10 -127.90396 0 Loop time of 0.400563 on 1 procs for 272 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 = -127.903957429 -127.903957429 -127.903957429 Force two-norm initial, final = 2.46198e-07 6.4617e-12 Force max component initial, final = 1.98533e-07 3.83373e-12 Final line search alpha, max atom move = 1 3.83373e-12 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34356 | 0.34356 | 0.34356 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014093 | 0.014093 | 0.014093 | 0.0 | 3.52 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.08 Other | | 0.04251 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7524 ave 7524 max 7524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51949 ave 51949 max 51949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51949 Ave neighs/atom = 447.836 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:18 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 ***********************************************************